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P. O. Löwdin Nature of Quantum Chemistry . . . . . . 1
J. C. Slater Quantum Physics in America Between the
Wars . . . . . . . . . . . . . . . . . . 1
J. C. Slater The Current State of Solid-State and
Molecular Theory . . . . . . . . . . . . 37
K. H. Johnson Multiple Scattering (Green's Function)
Model For Polyatomic Molecules II.
Theory . . . . . . . . . . . . . . . . . 361
A. C. Wahl and
R. H. Land The Evaluation of Multicenter Integrals
by Polished Brute Force Techniques. I.
Analysis, Numerical Methods, and
Computational Design of the
Potential-Charge Distribution Scheme . . 375
R. Lefebvre and
Y. G. Smeyers Extended Hartree--Fock Calculations For
the Helium Ground State . . . . . . . . 403
T. M. Wilson Lower Bounds to Eigenvalues of the
Schrödinger Equation by the Partitioning
Technique . . . . . . . . . . . . . . . 511
R. Janoschek and
H. Preuss and
G. Diercksen Wellenmechanische Absolutrechnungen an
Molekulen und Atomsystemen mit der
SCF-MO-LC(LCGO) Methode XI. Das
Hydroxylanion (OH)$^-$ . . . . . . . . . 649--652
P. O. Löwdin Eigenvalue Problem in A Linearly
Dependent Basis and the Super Secular
Equation . . . . . . . . . . . . . . . . 811
P. Lindner and
S. Lunell On the Choice of Spin Functions in the
AMO Method . . . . . . . . . . . . . . . 841
H. H. Michels and
F. E. Harris Valence Configuration Interaction
Calculations For Atomic Scattering . . . 21--27
Erkki J. Brändas Scaled AMO Calculations on the Hydrogen
Molecule. II. the $1s {\Sigma} 2p
{\Sigma} {}^1{\Sigma}_u^+$ State . . . . 37
P. O. Löwdin Some Comments on the Treatment of
Symmetry Properties in Perturbation
Theory . . . . . . . . . . . . . . . . . 137
P. Lindner and
P. O. Löwdin Upper and Lower Bounds in Second-Order
Perturbation Theory and The Unsöld
Approximation . . . . . . . . . . . . . 161
M. T. Marron and
J. H. Weare A Variation Principle For Energy
Differences Between States of Two
Different Hamiltonians . . . . . . . . . 729
A. Pipano and
I. Shavitt Convergence Studies in Configuration
Interaction Calculations . . . . . . . . 741
Z. Gershgorn and
I. Shavitt An Application of Perturbation Theory
Ideas in Configuration Interaction
Calculations . . . . . . . . . . . . . . 751
O. Goscinski and
Y. Öhrn Coupling of Equivalent Particles in A
Field of Given Symmetry . . . . . . . . 845
P. O. Löwdin Studies in Perturbation Theory. XIII.
Treatment of Constants of Motion in
Resolvent Method, Partitioning
Technique, and Perturbation Theory . . . 867
J. O. Hirschfelder Coordinates Which Diagonalize the
Kinetic Energy of Relative Motion . . . 17
J. Kouba and
Y. Öhrn On the Projection of Many-Electron Spin
Eigenstates . . . . . . . . . . . . . . 513
P. O. Löwdin and
O. Goscinski The Exchange Phenomenon, the Symmetric
Group, and the Spin Degeneracy Problem 533
E. W. Thulstrup Assignment of the Lowest Electronic
Transitions in Benzene, C$_6$H$_6$ . . . 641
A. Wallis and
D. L. S. McElwain and
H. O. Pritchard The Variation Method and the Algebraic
Eigenvalue Problem . . . . . . . . . . . 711
J. O. Hirschfelder Formal Rayleigh--Schrödinger Perturbation
Theory For Both Degenerate and
Non-Degenerate Energy States . . . . . . 731
T. M. Wilson A Study of the Electronic Structure of
the First-Row Transition-Metal Compounds 757
A. C. Wahl and
P. Bertoncini and
K. Kaiser and
R. Land BISON: A New Instrument For the
Experimentalist . . . . . . . . . . . . 499
J. Thompson and
M. Povich and
B. Musulin Molecular Screening and Spectroscopic
Constants . . . . . . . . . . . . . . . 513
D. W. Smith and
E. G. Larson and
R. C. Morrison On the Interpretative Aspects of
Second-Order Reduced Density Matrices 689
P. O. Löwdin and
T. K. Lim Calculation of Lower Bounds to Energy
Eigenvalues by Reduced Density Matrices
and the Representability Problem . . . . 697
J. C. Slater The Self-Consistent Field For Crystals 727 (or 158--??)
E. Brändas and
O. Goscinski Critical Point, Singularities, and
Extrapolations in the Helium
Isoelectronic Sequence . . . . . . . . . 571
D. C. Jain A Study of Some Potential Energy
Functions For Diatomic Molecules . . . . 579--586
P. Jòrgensen and
J. Linderberg Time-Dependent Hartree--Fock
Calculations in the Pariser--Parr--Pople
Model Applications to Aniline, Azulene
and Pyridine . . . . . . . . . . . . . . 587--602
J. C. Slater Note on the Space Part of Antisymmetric
Wavefunctions . . . . . . . . . . . . . 561
J. C. Slater and
J. H. Wood Statistical Exchange and the Total
Energy of A Crystal . . . . . . . . . . 3
E. G. Larson and
D. W. Smith A Density Matrix Analysis of Slater's
Hyper-Hartree--Fock Method . . . . . . . 87
R. K. Nesbet Electronic Pair Correlation in Atoms and
Molecules . . . . . . . . . . . . . . . 117
P. O. Löwdin Some Properties of Inner Projections . . 231--237
A. J. Coleman Recent Results on Fermion
$N$-Representability . . . . . . . . . . 355
J. E. Harriman A Density Matrix Approach to
Multiconfiguration Calculations . . . . 363
H. P. D. Liu and
G. Verhaegen Electronic States of NH and OH+ . . . . 103
O. Goscinski and
E. Brändas Padé Approximants to Physical Properties
Via Inner Projections . . . . . . . . . 131--156
R. J. Bartlett and
E. J. Brändas Geometric Sumrule and the Reduced
Partitioning Procedure . . . . . . . . . 151
G. Sperber Analysis of Reduced Density Matrices in
the Coordinate Representation. I.
Definitions and Basic Formulas . . . . . 177
G. Sperber Analysis of Reduced Density Matrices in
the Coordinate Representation. II. the
Structure of Closed-Shell Atoms in the
Restricted Hartree--Fock Approximation 189
J. C. Slater Treatment of Exchange in Atomic,
Molecular, and Solid-State Theory . . . 403
D. F. Brailsford and
G. G. Hall Symmetry Properties of One- and
Two-Electron Molecular Integrals . . . . 657--668
P. O. Löwdin and
O. Goscinski Studies in Perturbation Theory. XIV.
Treatment of Constants of Motion,
Degeneracies and Symmetry Properties by
Means of Multidimensional Partitioning 685
Nelson H. F. Beebe A Note on Space Spanning . . . . . . . . 439--441
G. A. Gallup The $N$-Electron Problem and Matrices
Representing the Symmetric Groups . . . 761--778
G. R. Sperber The Computation of Density Matrix Values
in Configuration Space . . . . . . . . . 795--797
G. Sperber Analysis of Reduced Density Matrices in
the Coordinate Representation. III.
Electron Density and Correlation in the
Ground States of H$_2$ and The H$_6$
Ring System Within Some Approximations
of the Simple LCAO Type . . . . . . . . 881
G. A. Gallup Valence-Bond Calculations and Matrix
Elements Between Two Tableau Functions
of Non-Orthogonal Orbitals . . . . . . . 899--910
Nelson H. F. Beebe and
Sten Lunell A Projection Operator Technique for
Orbital Basis Variation . . . . . . . . 1149--1155
H. Kashiwagi and
F. Sasaki A Generalization of the Löwdin
Orthogonalization . . . . . . . . . . . 515--520
M. Elder Use of Molecular Symmetry in SCF
Calculations . . . . . . . . . . . . . . 75--85
A. Graovac and
H. J. Monkhorst and
T. Zivkovic Slater Orbital Molecular Integrals with
Numerical Fourier Transform Methods. I.
(Coplanar) Multicenter Exchange
Integrals over 1s Orbitals . . . . . . . 233--251
D. R. Beck and
C. A. Nicolaides The Effect of Electron Correlation on
Atomic Properties . . . . . . . . . . . 17--28
R. Caballol and
R. Gallifa and
J. M. Carbo Riera and
R. ??? Generalized Open Shell SCF Theory . . . 373--394
F. Sasaki Matrix Elements in Configuration
Interaction Calculations . . . . . . . . 605--617
J. Linderberg and
D. Prato Dynamic Polarizability of Helium: A
Random Phase Approximation Calculation 901--913
B. H. Brandow Formal Theory of Effective
$\pi$-Electron Hamiltonians . . . . . . ??
R. J. Bartlett and
D. M. Silver Some Aspects of Diagrammatic
Perturbation Theory . . . . . . . . . . 183--198
E. Brändas and
M. Hehenberger and
H. V. McIntosh Dispersion Relations and Spectral
Densities . . . . . . . . . . . . . . . 103--117
P. W. Thulstrup Smooth Interpolation, Fourier
Transformation, and Two-Center Overlap
Integrals For Numerical Atomic Orbitals 789--795
H. E. Popkie and
J. J. Kaufman Molecular Calculations with the MODPOT,
VRDO, and MODPOT/VRDO Procedures I. HF,
F$_2$, HCl, Cl$_2$, Formamide, Pyrrole,
Pyridine, and Nitrobenzene . . . . . . . 47--57
H. Kashiwagi Integral Approximations on the Basis of
Semiorthogonalized Orbitals . . . . . . 135--141
Nelson H. F. Beebe On the Symmetry of Filled Shells . . . . 1007--1010
H. E. Popkie and
J. J. Kaufman Molecular Calculations with the MODPOT,
VRDO and MODPOT/VRDO Procedures. IV.
Boron Hydrides and Carboranes . . . . . ??
Jens Oddershede and
Poul J\orgensen and
Nelson H. F. Beebe Determination of Excitation Energies and
Transition Moments in a Second Order
Polarization Propagator Approach.
Application to the $Be$ Atom and the
$CH^+$ Molecule . . . . . . . . . . . . 655--670
Nelson H. F. Beebe and
Jan Linderberg Simplifications in the Two-Electron
Integral Array in Molecular Calculations 683--705
Y. Öhrn and
J. Linderberg Characteristics of the Consistent Ground
State of the Random Phase of
Approximation . . . . . . . . . . . . . 1--18
P. W. Thulstrup and
J. Linderberg Bounds to Coulomb Interaction Integrals 39--50
J. Avery Transferable Integrals in a Deformation
Density Approach to Crystal Orbital
Calculations. III . . . . . . . . . . . 403--412
O. Halkjaer and
J. Linderberg Potential Curves and Non-Adiabatic
Coupling Matrix Elements for the
O$^+$--Ne system . . . . . . . . . . . . 475--484
Nelson H. F. Beebe Modification of Virtual Orbitals . . . . 589--600
J. Avery Transferable Integrals in a Deformation
Density Approach to Crystal Orbital
Calculations. I . . . . . . . . . . . . 1265--1277
J. Avery Transferable Integrals in a Deformation
Density Approach to Crystal Orbital
Calculations. II . . . . . . . . . . . . 1279--1299
J. Avery Transferable Integrals in a Deformation
Density Approach to Crystal Orbital
Calculations. IV . . . . . . . . . . . . ??
J. Linderberg Algebraic Reduction of the Real
Symmetric $4 \times 4$ Secular Problem 237--249
J. Cizek and
F. Vinette and
J. Paldus Explicit algebraic form of coupled
cluster equations for the PPP model of
benzene with an approximate inclusion of
triexcited clusters . . . . . . . . . . 831--851
Herbert H. H. Homeier and
E. Otto Steinborn Improved Quadrature Methods for
Three-Center Nuclear Attraction
Integrals with Exponential-Type Basis
Functions . . . . . . . . . . . . . . . 625--645
Herbert H. H. Homeier and
E. Otto Steinborn Improved Quadrature Methods for the
Fourier Transform of a Two-Center
Product of Exponential-Type Basis
Functions . . . . . . . . . . . . . . . 399--411
H. W. Jones Löwdin alpha-function, overlap integral,
and computer algebra . . . . . . . . . . 749--754
M. E. Clarkson and
H. O. Pritchard A Laplace transform solution of
Schrödinger's equation using symbolic
algebra . . . . . . . . . . . . . . . . 829--844
Herbert H. H. Homeier and
E. Otto Steinborn On the Evaluation of Overlap Integrals
with Exponential-type Basis Functions 761--778
F. Vinette Quasispin symmetry for the derivation of
coupled cluster equations for the
Hubbard model of benzene . . . . . . . . 1737--1746
V. I. Perevozchikov and
I. V. Maslov and
A. W. Niukkanen and
Herbert H. H. Homeier and
E. Otto Steinborn On the Combination of Two Methods for
the Calculation of Multicenter Integrals
Using STO and B Function Basis Sets . . 45--57
J. S. Murray and
J. M. Seminario and
M. C. Concha and
P. Politzer An Analysis of Molecular Electrostatic
Potentials Obtained by a Local Density
Functional Approach . . . . . . . . . . 113
C.-G. Zhan Maximum Overlap Symmetry Molecular
Orbital Model . . . . . . . . . . . . . 123
W. L. Shelver and
H. Rosenberg and
W. H. Shelver Molecular Conformation of Bilirubin from
Semiempirical Molecular Orbital
Calculations . . . . . . . . . . . . . . 141
P. H. Reggio A Search for Properties Which Produce
Discrimination Between Cannabinoid
Psychoactivity and Analgesic Activity 165
S. Hariharan and
W. H. Shelver Conformational Studies of (S)Idazoxan
and (S)Methoxyidazoxan Using am7 and pm3
Semiempirical Molecular Orbital Methods 181
I. Alkorta and
H. O. Villar Quantum Mechanical Parametrization of a
Conformationally Dependent Hydrophobic
Index . . . . . . . . . . . . . . . . . 203
N. G. J. Richards and
P. B. Williams and
M. S. Tute Empirical Methods for Computing
Molecular Partition Coefficients: II.
Inclusion of Comformational Flexibility
within Fragment-Based Approaches . . . . 219
C. Cometta-Morini and
G. H. Loew Structural and Electronic Requirements
for Binding at the Mu-Opioid Receptor 235
P. Du and
G. H. Loew Role of Axial Ligand in the Electronic
Structure of Model Compound I Complexes 251
J. J. Perez and
G. H. Loew and
H. O. Villar Conformational Study of Met-Enkephalin
in Its Zwitterionic Form . . . . . . . . 263
R. S. Judson and
M. E. Colvin and
J. C. Meza and
A. Huffer and
D. Gutierrez Do Intelligent Configuration Search
Techniques Outperform Random Search for
Large Molecules? . . . . . . . . . . . . 277
T. Solmajer and
E. L. Mehler Modeling Solvent Effects in Molecular
Dynamics Simulations of Proteins . . . . 291
J. Leszczynski and
R. H. Sullivan Biuret and Its Sulfur Analogs:
Structures and Energies . . . . . . . . 301
Tao Yuanqi and
Duan Wengui An Ab Initio Study of Tautomerism
Between Formhydroxamic Acid and
Formhydroximic Acid . . . . . . . . . . 319
K. Jayasuriya Substituents Effects in Phospha Alkynes:
A Computational Investigation . . . . . 327
P. Karafiloglou and
E. Sanchez Marcos Investigating the Possibility of
Simultaneously Finding an Electron-Hole
and an Electron-Pair in a Molecule:
Delocalization Competition of Ionic vs.
Covalent Character, and Related Effects
in Push-Pull Ethylenes . . . . . . . . . 337
R. Kakkar and
V. Walia Theoretical Study of the Thermal
Unimolecular Rearrangement of
Fluoroethylidenes . . . . . . . . . . . 363
M. M. Hamed and
R. H. Abu-Eittah and
Z. Mobark and
M. M. Abdou A Molecular Orbital Treatment of the
Electronic Spectra of Some Tryptamines 379
V. Kruglevsky Electronic Hamiltonian of Diatomic
Molecules in the Basis of Coupled
Momenta Eigenfunctions . . . . . . . . . 393
Herbert H. H. Homeier and
E. Joachim Weniger and
E. Otto Steinborn Simplified Derivation of a One-Range
Addition Theorem of the Yukawa Potential 405--411
Anonymous Dewar, Michael J. S. . . . . . . . . . . 419
P. Löwdin and
M. C. Zerner Introduction to the Paper Symposium on
Semiempirical Methods in Quantum
Chemistry and Solid-State Theory . . . . 421
M. J. S. Dewar The Semiempirical Approach to Chemistry 427
Z. Havlas and
S. Nick and
H. Bock \sc MNDO Calculations as a Valuable Tool
for Structure Evaluation of Contact Ion
Pairs . . . . . . . . . . . . . . . . . 449--467
H. S. Rzepa and
W. A. Wylie Transition-State Structures for the
Reaction Between Styrene and $t$-Butyl
Cyanoketine: Theoretical Evidence for
Antarafacial Characteristics in a $\pi^2
+ \pi^2$ Thermal Cycloaddition . . . . . 469--476
A. Hagfeldt and
H. Siegbahn and
S.-E. Lindquist and
S. Lunell Semiempirical Calculations of ${\rm
TiO}_2$ (Rutile) Clusters . . . . . . . 477--495
K. Jug and
M. Krack Consistent Parametrization of
Semiempirical \sc MO Methods . . . . . . 517--531
T. J. Godin and
J. P. LaFemina Comparison of \sc MNDO to Tight-Binding,
Total Energy Methods for Surface Atomic
Structure Determination: Aluminum
Phosphide $(110)$ . . . . . . . . . . . 533--542
C. G. Wall and
E. F. Healy and
M. A. Fox Peptide Conformational Analysis Using
the TRIPOS Force Field . . . . . . . . . 543
C. S. Wu and
L. J. Myers and
S. D. Worley A Semiempirical \sc SCF MO Study of the
Interaction of Odorant Molecules with a
Biological Substrate . . . . . . . . . . 549--563
M. J. Filatov and
I. L. Zilberberg and
G. M. Zhidomirov \sc NDDO/MC: A New Semiempirical \sc SCF
MO Method for Transition Metal Complexes 565--585
G. P. Ford and
B. Wang Prototropic Changes in Cationic
Base-Pair Adducts. I Guanine Protonation 587
G. P. Ford and
B. Wang Prototropic Changes in Cationic
Base-Pair Adducts. II. Guanine
Methylation . . . . . . . . . . . . . . 605
F. Bockisch and
D. Liotard and
J.-C. Rayez and
B. Duguay Simulated Annealing to Locate Various
Stationary Points in Semiempirical
Methods . . . . . . . . . . . . . . . . 619
A. W. Kanzler and
K. F. Freed and
M. G. Sheppard Spin-Independent Three-Body Effective
Valence-Shell Operators: Application to
Molecular Oxygen . . . . . . . . . . . . 643
M. C. Shivaglal and
S. Singh Effect of Hydrogen Bonding and
Cooperativity on Stretching Force
Constants of Formamide . . . . . . . . . 679
L. P. Davis and
L. W. Burggraf and
M. S. Gordon Novel Pentacoordinated Bridged Silicon
Anions . . . . . . . . . . . . . . . . . 691
O. N. Ventura and
M. L. Cubas A Semiempirical Study of the Reaction of
the Hemimercaptal of Methylglyoxal and
Glutathione at the Active Center of
Glyoxalase I . . . . . . . . . . . . . . 699
D. A. Liotard Algorithmic Tools in the Study of
Semiempirical Potential Surfaces . . . . 723
J. D. Da Motta Neto and
M. C. Zerner and
R. Bicca De Alencastro On the Implications of the Structure of
3prime-Azido-3prime-deoxythymidine and
Related Compounds to Antiviral Activity 743
A. B. Pierini and
G. L. Borosky and
M. T. Baumgartner An am1 Study of the Coupling Reaction of
Radicals with the Acetone Enolate Ion
and Some Related Nucleophiles . . . . . 759
Y.-L. Lu and
S.-L. Lee Semiempirical Calculations of Molecular
Polarizabilities and
Hyperpolarizabilities of Polycyclic
Aromatic Compounds . . . . . . . . . . . 773
P. M. Lahti A Semiempirical Investigation of
Interelectronic Exchange Coupling in
Bisected Poly(1,4-phenylene) Polycation
Model Systems . . . . . . . . . . . . . 785
N. Bodor and
L. Prokai Intermediates of the Borane Reduction of
Some Imidazolidines: An am1 Study . . . 795
W. Thiel and
A. A. Voityuk Extension of MNDO to $d$ Orbitals:
Parameters and Results for the Halogens 807
S. Roszak and
J. Lipinski The Modified All-Valence INDO Method
with the Inclusion of Spin-Orbit
Coupling . . . . . . . . . . . . . . . . 831
M. Braga and
S. Larsson Calculation of the Long-Range Coupling
Between Electrons in Lone Pairs and
Double Bonds Using Semiempirical and Ab
Initio Methods . . . . . . . . . . . . . 839
V. Jahns and
S. Kostlmeier and
M. Kotzian and
N. Rosch and
P. L. Watson On the Agostic Interaction in Lanthanide
Phenylene Complexes: An INDO Study of
[(Cp$^*$over$_2$M)$_2$C$_6$H$_4$](M =
Sc, Lu) Employing an Energy-Partitioning
Analysis . . . . . . . . . . . . . . . . 853
J. J. Dannenberg and
E. M. Evleth A Critical Examination of H-Bonding
Interactions Calculated Using the am1
Molecular Orbital Method . . . . . . . . 869
M. Sola and
M. Balcells and
M. Duran and
A. Lledos and
J. Bertran Valence-Bond Calculations on ZnO and HgO
Using Integrals Computed through the
Semiempirical am1 Method . . . . . . . . 887
V. V. Vasilyev and
A. A. Bliznyuk and
A. A. Voityuk A Combined Quantum Chemical/Molecular
Mechanical Study of Hydrogen-Bonded
Systems . . . . . . . . . . . . . . . . 897
A. Yu. Sadykova and
A. S. Saykaeva and
A. V. Kostochko and
A. N. Glebov and
V. G. Moozyukov Magnetic Susceptibility of Some
Derivatives of Cellulose and Their
Mixtures: Theory and Experiment . . . . 935
S. Yamamoto and
M.-A. Ozaki Broken Symmetry Solutions of the
Two-Dimensional Extended Hubbard Model
and Their Instability Conditions . . . . 949
A. J. Thakkar and
T. Koga and
H. Matsuyama and
E. F. Archibong Constrained Self-Consistent-Field Wave
Functions with Improved Long-Range
Behavior . . . . . . . . . . . . . . . . 985
P. F. Zou A Regional Embedding Method . . . . . . 997
T. L. Chen and
J. Ji and
S. X. Xiao and
T. X. Cai and
G. S. Yan The Electronic Structure of Keggin Anion
$({\rm PW}_{12}{\rm O}_{40})^{3-}$ and
Catalytic Properties . . . . . . . . . . 1015
J. Korchowiec and
R. F. Nalewajski Group Electronegativity and Fukui
Function Studies of the Substituent
Effects in Aromatic and Inorganic
Systems . . . . . . . . . . . . . . . . 1027
J. Samuel and
K. D. Sen Static Polarizabilities for the
Ne-Isoelectronic Series Using
Harbola--Sahni Potential . . . . . . . . 1041
B. J. Mogensen and
S. Rettrup Average Virtual Orbitals in
Configuration Interaction Studies with
Application to the Low-Lying Singlet
States of the Carbon Monoxide and
Acetone Molecules . . . . . . . . . . . 1045
M. Hargittai and
I. Hargittai Experimental and Computed Bond Lengths:
The Importance of Their Differences . . 1057
Poul Jòrgensen Book Review: \booktitleReview of
algebraic and diagrammatic methods in
many-fermion theory. By Frank E. Harris,
Hendrik J. Monkhorst, and David L.
Freeman, Oxford University Press, Inc.,
New York, 1992 . . . . . . . . . . . . . 1069--1069
P.-O. Löwdin Editorial . . . . . . . . . . . . . . . 1
Y. Li and
X. Dong and
S. Pan Computation of Auxiliary Functions in
STO Molecular Integrals up to Arbitrary
Accuracy. I. Evaluation of Incomplete
Gamma Function E$_n$(X) by Forward
Recursion . . . . . . . . . . . . . . . 3
D. Habibollahzadeh and
J. S. Murray and
M. E. Grice and
P. Politzer X-NO$_2$ Rotational Energy Barriers:
Local Density Functional Calculations 15
H. W. Jones Benchmark values for two-center Coulomb
integrals over Slater-type orbitals . . 21--30
H. Sellers The C$^2$-DIIS Convergence Acceleration
Algorithm . . . . . . . . . . . . . . . 31
A. T. Lino and
N. Meskini and
H. W. L. Alves and
K. Kunc TO$(\Gamma)$ Phonons in GaAs Under
Uniaxial Strain . . . . . . . . . . . . 43--49
Z.-L. Cai and
Y.-F. Wang and
H.-M. Xiao An Initio Study of Low-Lying Electronic
States of the FNO$_2$ Molecule . . . . . 51
B. Hartke and
D. A. Gibson and
E. A. Carter Multiple Time Scale Hartree--Fock
Molecular Dynamics . . . . . . . . . . . 59
A. V. Titov Variational Principle for Transition
Matrix . . . . . . . . . . . . . . . . . 71
Kleindienst, H. and
A. Luchow Hylleraas-CI with Linked Correlation
Terms . . . . . . . . . . . . . . . . . 87
H. Shinoda and
M. Sayama and
M. A. Mori and
H. Kozuka AM1 Calculation of Hydration to Aldehyde
Group in Nitro-Substituted Benzaldehydes 97
D. Brzeska and
S. Olszewski Closure Property for Free Electrons . . 105
D. Schuch On the Applicability of a Nonlinear
Schrödinger Equation to the Determination
of Rate Constants in Kramers' Theory of
Chemical Reactions . . . . . . . . . . . 235
A. K. Chandra and
K. Bhattacharyya Perturbation Expansions, Symanzik
Scaling, and Padé-Type Approximants: The
Anharmonic Oscillator Problem . . . . . 251
J. E. Harriman and
M. E. Casida Husimi Representation for Stationary
States . . . . . . . . . . . . . . . . . 263
Z.-L. Cai The MRSDCI Studies of Four Low-Lying
Electronic States of the BF$_2$ Radical 295
G. G. Hall and
S. Arimoto Eigenvalue Distributions and Asymptotic
Lines of the Energy in Alternant
Hydrocarbons . . . . . . . . . . . . . . 303
Anonymous Guidelines for Preparing an Electronic
Manuscript . . . . . . . . . . . . . . . 329
M. D. Glossman and
A. Rubio and
L. C. Balbas and
J. A. Alonso and
Ll Serra Nonclonal Approximation to the Exchange
and Kinetic Energy Functionals:
Application to Metallic Clusters . . . . 333
D. M. Bishop and
J. Pipin Dipole, Quadrupole, Octupole, and
Dipole-Octupole Polarizabilities at Real
and Imaginary Frequencies for H, He, and
H$_2$ and the Dispersion-Energy
Coefficients for Interactions Between
Them . . . . . . . . . . . . . . . . . . 349
B. N. Plakhutin and
A. V. Arbuznikov and
A. B. Trofimov Coupling Coefficients for Systems with
Two Open Electronic Shells: Transition
Metal Ions with p$^M$d$^N$ Configuration 363
C. Deng and
R. Zhang and
D. Feng Solution of Atomic and Molecular
Schrödinger Equation Described by
Hyperspherical Coordinates . . . . . . . 385
K. Yoshizawa and
A. Ito and
K. Tanaka and
T. Yamabe Unrestricted Hartee--Fock Method for
Infinite Systems with Antiferromagnetic
Array: Analysis of Antiferromagnetic
State of trans-Polyacetylene . . . . . . 391
J. F. Stanton Applied Many-Body Methods in
Spectroscopy and Electronic Structure.
Edited by D. Mukherjee . . . . . . . . . 401
L. Eriksson Theoretical and Computational Models for
Organic Chemistry Edited by S. J.
Formosinho, I. G. Csizmadia, and L. G.
Arnaut . . . . . . . . . . . . . . . . . 403
Anonymous Guidelines for Preparing an Electronic
Manuscript . . . . . . . . . . . . . . . 405
R. Moszynski and
B. Jeziorski and
K. Szalewicz Mòller--Plesset Expansion of the
Dispersion Energy in the Ring
Approximation . . . . . . . . . . . . . 409
J. Andrés and
V. Moliner and
J. Krechl and
E. Silla A Theoretical Study of the Effect of
Basis Sets on Stationary Structures for
the Addition of Carbon Dioxide to
Methylamine: A Relation Among
Geometries, Energy Status, and
Electronic Structures . . . . . . . . . 433
A. Luchow and
H. Kleindienst Atomic Integrals Containing
$r^\lambda_23r^\mu_13r^\nu_12$ with
$\lambda, \mu, \nu > -2$ . . . . . . . . 445
J. Ischtwan and
S. D. Peyerimhoff General Algebraic Expressions of Totally
Symmetric Potential Functions for AX$_n$
(n = 3,4) Molecules . . . . . . . . . . 471
J. André Enrico Clementi: Gradus ad Parnassum . . 507
E. Clementi and
G. Corongiu and
D. Estrin and
E. Hollauer and
O. G. Stradella Time Scales and Other Problems in
Linking Simulations of Simple Chemical
Systems to More Complex Ones . . . . . . 511
H. H. H. Homeier Some Applications of Nonlinear
Convergence Accelerators . . . . . . . . 545--562
J. R. Flores and
P. Redondo Accurate Second-Order Correlation
Energies for Mg and Ar . . . . . . . . . 563
J. Avery and
F. Antonsen and
I. Shim 4-Currents in Relativistic Quantum
Chemistry . . . . . . . . . . . . . . . 573
R. Broer On the Use of Corresponding Orbitals for
the Construction of Mutually Orthogonal
Orbital Sets . . . . . . . . . . . . . . 587
K. Anderson and
B. O. Roos Multiconfigurational Second-Order
Perturbation Theory: A Test of
Geometries and Binding Energies . . . . 591
L. De Windt and
M. Defranceschi and
J. Delhalle Variation-Iteration Method in Momentum
Space: Determination of Hartree--Fock
Atomic Orbitals . . . . . . . . . . . . 609
P. Fischer and
M. Defranceschi Looking at Atomic Orbitals through
Fourier and Wavelet Transforms . . . . . 619
Th. Laloyaux and
J.-P. Vigneron and
Ph. Lambin and
I. Derycke and
A. A. Lucas Resolution of Schrödinger's Equation for
a Scattering Problem by a Finite-Element
Method . . . . . . . . . . . . . . . . . 637
P. Fluekiger and
J. Weber and
R. Chiarelli and
A. Rassat and
Y. Ellinger Chirality and Spin Density: Ab Initio
and Density Functional Approaches . . . 649
S. Vogel and
J. Hutter and
T. H. Fischer and
H. P. Luthi Direct SCF Structure Optimization of
Large Molecules on Networks of
Workstations . . . . . . . . . . . . . . 665
S. Vogel and
T. H. Fischer and
J. Hutter and
H. P. Luthi Third-Order Methods for Molecular
Geometry Optimizations . . . . . . . . . 679
M. Kasha and
D. Parthenopoulos and
B. Dellinger Challenges to Computational Quantum
Chemistry from Contemporary Advances in
Polyatomic Molecular Electronic
Spectroscopy . . . . . . . . . . . . . . 689
M. C. Bacchus-Montabonel and
K. Amezian Theoretical Treatment of Electron
Capture Processes for Closed- and
Open-Shell Systems . . . . . . . . . . . 709
D. H. Mosley and
B. T. Pickup Electron Attachment to Homonuclear
Diatomic Molecules . . . . . . . . . . . 719
D. Mathieu and
M. Defranceschi and
J. Delhalle Ab Initio Study of the Influence of
Aggregation on the Infrared Spectrum of
Acetonitrile . . . . . . . . . . . . . . 735
K. Hermansson Redshifts and Blueshifts of OH
Vibrations . . . . . . . . . . . . . . . 747
B. Champagne and
D. H. Mosley and
J. G. Fripiat and
J. M. André Ab Initio Determination of
Polarizabilities per Subunit in
Polymeric Systems Using the Polarization
Propagator: Application to Model
Hydrogen Chains . . . . . . . . . . . . 1
J. O. Morley Nonlinear Optical Properties of Organic
Molecules. XII. Calculations of the
Hyperpolarizabilities of Donor-Acceptor
Polyynes . . . . . . . . . . . . . . . . 19
F. Hedman and
A. Laaksonen Data Parallel Large-Scale Molecular
Dynamics for Liquids . . . . . . . . . . 27
M. Mareschal and
E. Kestemont and
M. M. Mansour The Molecular Simulation Approach to
Complex Hydrodynamics . . . . . . . . . 39
J. V. Acrivos and
O. Stradella SCF Wave Functions for (CuO$_2$)$_n$
Lamella in Crystal Field of
TprimesbondNd$_2$CuO$_4$ . . . . . . . . 55
A. Peeters and
C. Van Alsenoy and
A. T. H. Lenstra and
H. J. Geise Ab Initio Studies of Crystal Field
Effects. VII. Structure of
2,3-Diketopiperazine Using a 13-Molecule
Cluster, a Calculation Involving 1092
Basis Functions . . . . . . . . . . . . 73
J. Hutter and
H. P. Luthi The Structure of $n$-Fold Negatively
Charged C$_{60}$ $(n = 1,2,\ldots{},6)$ 81
C. Bureau and
M. Defranceschi and
J. Delhalle Cluster-Size Convergence of Some
Physical Parameters of Bare (Ni$_n$) and
CH$_3$-Chemisorbed (CH$_3$-Ni$_n$)
Nickel (111) Clusters: An Ab Initio
Study . . . . . . . . . . . . . . . . . 87
Ph. Lambin and
P. Senet Ewald Summation of Multipolar
Interactions at an Arbitrary Order on a
Two-Dimensional Lattice . . . . . . . . 101--107
I. Panas On the Solid State of Hydrogen Fluoride:
A Self-Consistent Crystal Field Study 109
M. N. Glukhovtsev and
P. Von Rague Schleyer The N$_4$ Molecule Has an Open-Chain
Triplet C$_2$h Structure . . . . . . . . 119
G. Dive and
D. Dehareng Polarization Correction of the
Electrostatic Potential for Aromatic
Compounds: Study of the Nucleophilic
Attack . . . . . . . . . . . . . . . . . 127
A. Korkin and
M. Glukhovtsev and
P. Von Rague Schleyer Polysila Analogs of Aromatic Hydrocarbon
Ions: Structures and Energies of
Si$_3$H$_3$$^+$, Si$_4$H$_4$$^{2+}$, and
Si$_5$H$_5$$^-$ . . . . . . . . . . . . 137--144
I. Shim and
K. A. Gingerich Electronic States and Nature of Bonding
in the Molecule YN by All-Electron Ab
Initio CASSCF Calculations . . . . . . . 145
K. Mandix and
A. Colding and
K. Elming and
L. Sunesen and
L. Shim Ab Initio Investigation of
Phloroglucinol . . . . . . . . . . . . . 159
M. Fontaine and
J. Delhalle and
M. Defranceschi and
G. Lecayon and
J. Boissel Preliminary Theoretical Study of
Perfluorodimethyl Ether and Its
Protonated Form . . . . . . . . . . . . 171
A. G. Michel and
Y. Trudel and
C. Dion Ab Initio Study of the Electronic
Properties of Potential Antagonists of
the Glycine Receptor: 1. Transition
State of the 2-Pyridone H$_2$O\slash
2-Hydroxypyridine . H$_2$O Tautomeric
Equilibrium . . . . . . . . . . . . . . 183
T. G. Gantchev and
F. Beaudry and
J. E. Van Lierg and
A. G. Michel Semi-empirical Molecular Orbital Studies
of Porphine and Phthalocyanine
Derivatives, to Simulate Their
Intermolecular Interactions . . . . . . 191
C. Culot and
M. Dory and
F. Durant and
D. P. Vercauteren Theoretical Evaluation of Atomic Charges
to be Integrated into Conformational
Analyses of Neutral Lipids . . . . . . . 211
A. Arnau and
E. Silla and
I. Tunon Ab Initio Rotational Constants of
Interstellar Species: Cyanoacetylene
Hydrogenated Derivatives . . . . . . . . 231
J. Kong and
J.-M. Yan The Effects of Atomic Multipole Moments
Obtained by the Potential-Derived Method
on Hydrogen Bonding . . . . . . . . . . 239
P. Palting Harmonic Oscillator Tensors. II. Angular
Momentum Expressions of Matrix Elements
of Vibrational Operators . . . . . . . . 257
J. B. Lagowski and
G. J. Vancso Polystyrene Models. III. Modeling
Backbone/Side-Group Interactions by an
Ab Initio Study of 2,4-Diphenylpentane 271
S. N. Datta and
N. V. Prabhu Transport of Excitation Energy in a
Doped Molecular Aggregate III. Numerical
Investigation of Exciton Hopping with
Various Exciton-Depleting Processes . . 295
H. Taseli Accurate Computation of the Energy
Spectrum for Potentials with Multiminima 319
E. J. Brändas Resonances and Microscopic
Irreversibility: An Introduction . . . . 339
U. Peskin and
N. Moiseyev The Complex Coordinate Scattering Theory
and Its Application to the Study of the
Surface Asymmetry Effect in Helium
Diffraction from Copper . . . . . . . . 343
A. Saenz and
W. Weyrich and
P. Froelich A Configuration-Interaction-Oriented
Implementation of the Complex Coordinate
Method . . . . . . . . . . . . . . . . . 365
N. Andersson A Multiple-Transient-Point WKB
Investigation of Complex Energy
Resonances . . . . . . . . . . . . . . . 375
H. Siedentop First-Order Corrections to Sums of
Zeroth and First Power of Absolute
Values of Negative Eigenvalues of
Schrödinger Operators with Potentials
with Coulomb Singularity in the
Semiclassical Limit . . . . . . . . . . 383
J. Kumicak and
E. Brändas Complex Scaling and Lyapunov Converters 391
P. B. Kurasov and
N. Elander and
B. Pavlov Resonances and Irreversibility for
Schrödinger Evolution . . . . . . . . . . 401
P. B. Kurasov and
N. Elander Complex Scaling and Self-Adjoint
Dilations . . . . . . . . . . . . . . . 415
E. J. Brändas and
I. E. Antoniou On the Positivity Condition in the
Nonunitary Transformation Theory of
Irreversibility . . . . . . . . . . . . 419
I. Antoniou and
S. Tasaki Generalized Spectral Decompositions of
Mixing Dynamical Systems . . . . . . . . 425
P. Banacky and
M. Svrcek Dissipative and Coherent Dynamics
Induced by a Nonadiabatic
Electron-Phonon Coupling: Aspects of
Superconductivity . . . . . . . . . . . 475
C. Chatzidimitriou-Dreismann Protonic Delocalization and Quantum
Correlations in the H-Bond Dynamics of
G--C and $\kappa-\pi$ DNA Base Pairs . . 483
E. J. Brändas Some Comments on H-Bond Dynamics in DNA
Base Pairs . . . . . . . . . . . . . . . 499
P.-O. Löwdin On Some Properties of General Linear
Operators . . . . . . . . . . . . . . . 505
M. Martin and
L. Sandoval and
J. F. Rivas-Silva and
A. Palma Amplitude Squared Squeezed States in the
Fock--Bargmann Space . . . . . . . . . . 515
A. K. Mukherjee and
D. K. Das Graph Factorization: A New Mode of
Application of Vertex-Alternation Scheme 519
F. E. Penotti The Optimized-Basis-Set
Multiconfiguration Spin-Coupled Method
for the Ab Initio Calculation of Atomic
and Molecular Electronic Wave Functions 535
V. O. Cheranovskii Electron Structure of a High-Spin
Hydrocarbon Polyallyl: Hubbard
Approximation with a Strong Electron
Repulsion . . . . . . . . . . . . . . . 577
R. C. Morrison The Non-$N$-Representability of the
Colle--Salvetti Second-Order Reduced
Density Matrix . . . . . . . . . . . . . 583
P. Cassam-Chenai and
G. S. Chandler Spin-Unrestricted Calculations in
Quantum Chemistry . . . . . . . . . . . 593
E. Ley-Koo and
S. Mateos-Cortes The Hydrogen Atom in a Semi-Infinite
Space Limited by a Hyperboloidal
Boundary . . . . . . . . . . . . . . . . 609
J. Sadlej and
W. D. Edwards A Study of the Weak Interactions in
SCO/He and SCO/N$_2$ Systems . . . . . . 623
D. Bonchev and
L. B. Kier and
O. Mekenyan Self-Returning Walks and Fractional
Electronic Charges of Atoms in Molecules 635
A. Melo and
J. A. N. F. Gomes Theoretical Study of Ionization
Potentials in Monosubstituted Benzenes 651
P. Kumar The Theory of Critical Phenomena: An
Introduction to the Renormalization
Group. by J. J. Binney, N. J. Dowrickm,
A. J. Fisher, and M. E. J. Newman . . . 671
C. C. Tai and
S. R. Vatsya and
H. O. Pritchard Related Upper and Lower Bounds to Atomic
Binding Energies . . . . . . . . . . . . 675
T. Koga and
Y. Kasai and
A. J. Thakkar Accurate Algebraic Densities and
Intracules for Heliumlike Ions . . . . . 689
R. R. Monaco and
M. Zhao Computational Studies of Peripheral Ring
Twisting in Meso-$N$-Methyl
Pyridyl-Substituted Porphyrins . . . . . 701
D. Dehareng and
G. Dive and
J. M. Ghuysen Analytical Calculation of the
Electrostatic Interaction Energy within
the CNDO Framework . . . . . . . . . . . 711
A. K. Theophilou and
N. H. March Optimally Convergent Determinantal
Expansion of Many-Electron Wave
Functions . . . . . . . . . . . . . . . 735
P. Kumar \em Quantum Field Theory and Critical
Phenomena, by J. Zinn-Justin . . . . . . 745
H. J. Monkhorst \em Chemical Graph Theory: Reactivity
and Kinetics, Vol. 2, Edited by D.
Bonchev and D. H. Rouvray . . . . . . . 747
P.-O. Löwdin Editorial . . . . . . . . . . . . . . . 1
M. Nooijen and
J. G. Snijders Diagrammatic Analysis and Application of
the Coupled Cluster Response Approach to
Ground-State Expectation Values . . . . 3
J. W. Boughton and
P. Pulay The Tautomers of Uracil: A Local
Correlation Treatment . . . . . . . . . 49
T. Shinoda and
N. Shima and
M. Tsukada Electronic Structure of DNA Dimer-Units,
d(AA) $\cdots$ d(TT), d(TA)$_2$,
d(AT)$_2$, in A and B Conformations by
DV-X$\alpha$ Cluster Calculations . . . 59--84
J. M. Garcia De La Vega and
B. Miguel Gaussian Expansions from STOs by the
Distance Between Subspaces . . . . . . . 85
J.-L. Calais \em Density-Functional Theory of Atoms
and Molecules, by R. G. Parr and W. Yang 101
M. R. Chacon and
M. C. Zerner Perturbation-Variational Methods
Revisited . . . . . . . . . . . . . . . 103
M. G. Vracko and
M. Zaider A Study of Excited States in
trans-Polyacetylene in the
Hartree--Fock, Tamm--Dancoff, and
Random-Phase Approximation . . . . . . . 119
D. M. Bishop and
J. Pipin Dipole, Quadrupole, Octupole, and
Dipole-Dipole-Quadrupole
Polarizabilities and Second
Hyperpolarizabilities at Real and
Imaginary Frequencies for Helium in the
2$^3$ State. Dispersion-Energy
Coefficients for Interactions Between
He(2$^3$S) and H(1$^2$S), He(1$^1$S),
He(2$^3$S), or H$_2$(X$^1\Sigma^+_g$) 129
A. Fortunelli and
O. Salvetti A Numerical Integration Scheme for the
Evaluation of Correlation Energy
Functionals . . . . . . . . . . . . . . 135
K. Pecul Decomposition and Interpretation of the
SCF Interaction and Deformation Energies
by the Modified Pauli Blockade Method 145
Y. Yu. Dmitriev and
A. O. Mitrushenkov and
M. P. Fulscher and
B. O. Roos A Mutually Consistent Procedure for
Excitation Energies and Transition
Densities Based on the Extended
Brillouin's Theorem . . . . . . . . . . 155
K. Hermansson Erratum: Redshifts and Blueshifts of OH
Vibrations . . . . . . . . . . . . . . . 175
I. Sebasdiyar and
K. Iyakutti and
M. Mahendran Effect of Positive Background on the
Ground-State Energy of a Wigner Lattice 177
C. Kadolkar and
C. R. Sarma and
D. K. Ghosh A Scheme for Representation Matrices of
a Permutation Group Using Spin-Paired
Functions . . . . . . . . . . . . . . . 185
R. Martin Parrondo and
P. Karafiloglou and
E. Sanchez Marcos Examination of the Hund Rule in
Closed-Shell Systems: Investigation of
Spin Correlation Effects . . . . . . . . 191
S. Adhikari and
S. P. Bhattacharyya and
D. M. Bhattacharyya Decay Dynamics of a Metastable State in
a Time-Varying Electric Field: A
Three-Level Prototypical System . . . . 213
R. Montagnani and
O. Salvetti Computation of Many-Center Exchange
Integrals over Slater Orbitals up to 4d
by Means of Optimized Gaussian
Expansions . . . . . . . . . . . . . . . 225
C. Aleman and
J. J. Perez Helical Region of the Potential Energy
Surface of alpha-Aminoisobutyric Acid: A
Theoretical Study . . . . . . . . . . . 231
A. Strich \em Quanta: a Handbook of Concepts,
Second Edition, by P. W. Atkins . . . . 239
J. Katriel Products of Class-Sums of the Symmetric
Group: Generalizing the Recurrence
Relations . . . . . . . . . . . . . . . 243
P. Piecuch MAPLE Symbolic Computation of the
Long-Range Many-Body Intermolecular
Potentials: Three-Body Induction Forces
Between Two Atoms and a Linear Molecule 261--305
J. Mestres and
M. Duran Intrinsic Reaction Coordinate of
Perturbed Potential Energy Surfaces:
Construction of Perturbed Energy
Profiles . . . . . . . . . . . . . . . . 307
J. Planelles and
C. M. Zicovich-Wilson A Simple Proof for the Formula to Get
Symmetrized Powers of Group
Representations . . . . . . . . . . . . 319
K. Tanaka and
A. Takata and
M. Okada and
T. Yamabe Electronic-Phase of the Hartree--Fock
Solution of the Infinite One-Dimensional
System: Structural Change in an
Arbitrarily Doped Polyacetylene Chain 325
F. A. Giaturco and
E. Buonomo and
E. Semprini and
F. Stefani and
A. Palma Ab Initio Potential Energy Function for
the Dynamics of the Fluoronium Ion . . . 335
F. A. Gianturco and
E. Buonomo and
S. Serna Selective Dynamic Energy Transfers in
Proton Collisions with Hydrogen Fluoride 375
X. Wang and
Z. Peng Binding Regions in Polyatomic Molecules 393
M. A. Nunez and
G. B. Izquierdo Accurate Computation of Eigenfunctions
for Schrödinger Operators in One
Dimension . . . . . . . . . . . . . . . 405
G. A. Aucar and
J. Oddershede Relativistic Theory for Indirect Nuclear
Spin-Spin Couplings within the
Polarization Propagator Approach . . . . 425
A. K. Chandra and
V. S. Rao Temperature Dependence of Hydrogen
Transfer Reactions Via Tunneling at Low
Temperatures . . . . . . . . . . . . . . 437
K. Maekawa and
A. Imamura Electronic Structures around the Local
Defects in All-trans-Polyacetylene: An
Analysis by the Cluster-Series Model . . 449
János G. Ángyán Rayleigh--Schrödinger Perturbation Theory
for Nonlinear Schrödinger Equations with
Linear Perturbation . . . . . . . . . . 469
N. M. Cann and
R. J. Boyd and
A. J. Thakkar Electron Correlation Effects in the
Rydberg-like 3$^3$D and 3$^1$D States of
Helium-like Ions . . . . . . . . . . . . 1
M. Nooijen and
J. G. Snijders Coupled Cluster Green's Function Method:
Working Equations and Applications . . . 15
M. Li Electronic Structures of High-T$_c$
Superconductors LnBa$_2$Cu$_3$O$_7$
(Ln=Pr, Nd, Gd, Dy) . . . . . . . . . . 49
K. Jankowski and
P. Malinowski Multiple Solutions of the
Valence-Universal Coupled-Cluster
Equations for Be, B$^+$, and C$^{2+}$ 59
R. Brinck and
J. S. Murray and
P. Politzer Molecular Surface Electrostatic
Potentials and Local Ionization Energies
of Group V-VII Hydrides and Their
Anions: Relationships for Aqueous and
Gas-Phase Acidities . . . . . . . . . . 73
M. Sana and
G. Leroy Early Stages of LiX, BeH$_2$X, and
BH$_3$X Pyrolysis (X Stands for NH$_3$
or OH$_2$): A Theoretical Study of Weak
Dative Complex Stability . . . . . . . . 89
E. S. Kryachko On the Car--Parrinello Computational
Scheme: Rigouous Treatment . . . . . . . 109
J. Katriel and
R. Pauncz Eigenvalues of Single-Cycle Class-Sums
in the Symmetric Group II . . . . . . . 125
I. Laszlo Stable Electronic Energy Level in the
Presence of Off-Diagonal Disorder . . . 135
J. R. Klauder Quantum Field Theory: A Modern
Introduction. By Michio Kaku . . . . . . 147
J. Maranon Nonlinear Roothaan's Equations . . . . . 151
B. Jeziorski and
R. Moszynski Explicitly Connected Expansion for the
Average Value of an Observable in the
Coupled-Cluster Theory . . . . . . . . . 161
L. Fritsche A First-Principles Approach to
High-T$_c$ Superconductivity I. A
Consistent One-Electron Theory of the
$N$-Electron Problem . . . . . . . . . . 185
L. Fritsche A First-Principles Approach to
High-T$_c$ Superconductivity II. The
Superconducting Ground State . . . . . . 210
J. Simons Finding Transition States When
Second-Order Jahn--Teller Instability
Occurs . . . . . . . . . . . . . . . . . 211
A. C. Pavao and
J. S. Craw and
M. A. C. Nascimento Ground and First Excited States of
Fractionally Charged Sodium Atoms . . . 219
P.-O. Löwdin Some Remarks on the Resemblance Theorems
Associated with Various
Orthonormalization Procedures . . . . . 225
C. G. Mohan and
A. Kumar and
P. C. Mishra Electric-Field Mapping of Some Anions
and Cations of Adenine and Guanine . . . 233
H. Kleindienst and
A. Luchow Multiplication Theorems for Orthogonal
Polynomials . . . . . . . . . . . . . . 239
M.-D. Su Perturbation Theory to Determine the
Stable Isomer of Triatomic Linear
Molecules . . . . . . . . . . . . . . . 249
A. Fortunelli and
O. Salvetti Recurrence Relations for the Evaluation
of Electron Repulsion Integrals over
Spherical Gaussian Functions . . . . . . 257
R. E. Siregar and
M. O. Tjia The Low-Lying Excitation Energies of
Polyenes Investigated with a
Chain-Length-Dependent Screened
Potential . . . . . . . . . . . . . . . 267
A. Goursot and
F. Mele and
N. Russo and
D. R. Salahub and
M. Toscano Geometrical, Spectroscopic, and Magnetic
Properties of an Oxygen Atom Adsorbed on
the Ni(100) Surface . . . . . . . . . . 277
C. Mei and
K. E. Edgecombe and
V. H. Smith, Jr. and
A. Heilingbruner Topological Analysis of the Charge
Density of Solids: bcc Sodiuum and
Lithium . . . . . . . . . . . . . . . . 287
A. M. Koster and
K. Jug Multipole Moment Analysis for Hydrides,
Fluorides, and Lithium Compounds of
First- and Second-Row Elements . . . . . 295
J. Rusho and
J. Nichols and
J. Simons Second-Order Jahn--Teller Instability
and the Activation Energy for ${\rm
Al}^+(^1S) + {\rm H}_2 \rightarrow {\rm
AlH}^+(^2\Sigma^+) + {\rm H}$ . . . . . 309--317
W. Koch and
M. Eckert-Maksic and
Z. B. Maksic Fluorination Effect on the Structural
Properties in Benzocyclobutenes and
Benzocyclobutadienes . . . . . . . . . . 319
I. Kanev Electronic Structure and
Hyperpolarizability of some Conjugated
Molecules in Excited States . . . . . . 333
A. B. Pierini and
J. S. Duca, Jr. Semiempirical Evaluation for Proton
Affinities of Phosphorus Compounds . . . 343
J. K. Park and
H. Sun Valence Electronic States of NH$^2$$^+$
and PH$^2$+ Dications . . . . . . . . . 355
P. L. Goodfriend and
S. I. Tsonchev Molecular Calculations Using
Space-Restricted Basis Functions . . . . 367
D. B. Cook and
J. A. Sordo and
T. L. Sordo Some Comments on the Counterpoise
Correction for the Basis Set
Superposition Error at the Correlated
Level . . . . . . . . . . . . . . . . . 375
D. C. Fang and
X.-Y. Fu Ab Initio Studies on the IRC and Rate
Constant of the Reaction Between
Acetylene and the Hydrogen Atom . . . . 3
R. Lopez and
G. Ramirez Calculation of Two-Center Exchange
Integrals with STOs Using Möbius
Transformations . . . . . . . . . . . . 11
R. A. Firestone Least-Motion Stepwise [$2 + 2$] Ketene
Cycloaddition Pathways Predict the More
Hindered cis-Cycloadducts . . . . . . . 21
I. L. Cooper On the Relation Between the Kratzer
Molecular Potential and a Set of
Displaced Morse Oscillator Potentials 25
M. Strnad and
R. Ponec Novel Approach to Molecular Similarity:
Second-Order Similarity Indices from
Geminal Expansion of Pair Densities . . 35
M. J. Ten Hoor Three Stages of Optimization and Simple
Correlated Wave Functions . . . . . . . 45
E. I. Proynov and
D. R. Salahub On the Applicability of the
Screened-Coulomb Exchange Model in
Kohn--Sham Density Functional Studies 67
H. Zhao and
J. Li and
S. Hu and
J. Zhang Applications of the Molecular Orbital
Graph Theory: A Topological Method to
Calculate $\alpha_N$-K Based on
$\alpha_{N}$ . . . . . . . . . . . . . . 81
I. Gutman and
S.-L. Lee and
Y.-L. Luo and
Y.-N. Yeh Net Signs of Molecular Graphs:
Dependence of Molecular Structure . . . 87
A. Hagfeldt and
S. Lunell and
H. O. G. Siegbahn Energy Levels of Small Titanium Oxide
Clusters Obtained from SCF Calculations 97
R. M. Minyaev Reaction Path as a Gradient Line on a
Potential Energy Surface . . . . . . . . 105
M. C. Zerner and
P.-O. Löwdin Introduction to a Paper Symposium on
``The Role of Quantum Chemistry as a
Foundation for the Principles of
Chemistry'' . . . . . . . . . . . . . . 129
Anonymous Robert G. Parr . . . . . . . . . . . . . 131
Anonymous Biographical Information for Robert G.
Parr . . . . . . . . . . . . . . . . . . 133
R. G. Parr Publication List . . . . . . . . . . . . 135
R. Pariser Bob Parr, Teacher, Collaborator, Friend:
A Personal View . . . . . . . . . . . . 145
J. Wang and
V. H. Smith, Jr. Electron-Pair Distributions and Chemical
Bonding . . . . . . . . . . . . . . . . 147
J. Garza and
J. Robles Local Hardness Revisited: Definition and
the Spin-Polarized Kohn--Sham
Formulation of Density Functional Theory 159
M. D. Glossman and
L. C. Balbas and
A. Rubio and
J. A. Alonso Nonlocal Exchange and Kinetic Energy
Density Functionals with Correct
Asymptotic Behavior for Electronic
Systems . . . . . . . . . . . . . . . . 171
C. Wulfman On the Space of Eigenvectors of
Molecular Quantum Mechanics . . . . . . 185
K. Jug and
M. Matuschewski Classification of Substituents by Sigma
and Pi Electron Energy Separation . . . 197
D. S. Warren and
B. M. Gimarc Maximum Hardness in P$_6$ Isomers . . . 207
M. Randi\'c and
X. Guo Generalized Bond Orders . . . . . . . . 215
S. K. Ghosh Electronegativity, Hardness, and a
Semiempirical Density Functional Theory
of Chemical Binding . . . . . . . . . . 239
L. C. Allen Chemistry and Electronegativity . . . . 253
H. Nakatsuji and
T. Nakao Theoretical Study on Metal NMR Chemical
Shifts: Germanium Compounds . . . . . . 279
A. Soirat and
M. Flocco and
L. Massa Approximately $N$-Representable Density
Functional Density Matrices . . . . . . 291
R. F. W. Bader Why Define Atoms in Real Space? . . . . 299
J. Kneisler and
Z. Zhou Substituent Effects on Chemical Hardness 309
N. H. March Building Blocks for Electron Density in
Free Molecules and in Condensed Matter
Phases . . . . . . . . . . . . . . . . . 321
L.-M. Li and
G.-Y. Hong Study of Improving the Accuracy of the
Total Energy Calculated by the DV-Xalpha
Method . . . . . . . . . . . . . . . . . 343
A. Nagy Spin Virial Theorem in the Density
Functional Theory . . . . . . . . . . . 353
A. Mitra and
J. F. Capitani A PM3 Study of the Critical Distance
Factor in the Activation/Cyclization of
Selected Neocarzinostatin Analogs . . . 363
S. M. Cybulski and
D. M. Bishop Theory of Relaxed Density Matrices:
Application to Second-Order Response
Properties . . . . . . . . . . . . . . . 371
M. Eckert-Maksic and
Z. B. Maksic and
M. Klessinger Protonation of Fused Aromatic Systems:
Ab Initio Study of Some Model Wheland
Intermediates . . . . . . . . . . . . . 383
I. H. Shrivastava and
S. R. Gadre Molecular Electrostatic Charge Models: A
Topographical Approach . . . . . . . . . 397
S. S. Xantheas and
K. Reudenberg Potential Energy Surfaces of Carbon
Dioxide . . . . . . . . . . . . . . . . 409
G. Del Re and
A. Peluso Chemical Effects and Surface Properties:
The Nature of an Absorbed Complex . . . 429
L. J. Bartolotti and
L. Ortiz and
Q. Xie Quadrupole and Octupole Cauchy Moments
of the Atoms Through Argon . . . . . . . 449
J. Cioslowski Electronic Structure of the
Benzene-Tetracyanoethylene Complex: A
Synthesis of Molecular Orbital and
Density Functional Descriptions . . . . 463
J. Rychlewski On the Use of Explicitly Correlated
Functions in Variational Computations
for Small Molecules . . . . . . . . . . 477
P. Pendergast and
J. M. Heck and
E. F. Hayes A Comparative Basis-Set Study of NeH$^+$
Using Coupled-Cluster Techniques . . . . 495--509
C. Sosa and
J. Andelm and
C. Lee and
J. F. Blake and
B. L. Chenard Electronic Structure Calculations of
1,3-Dipolar Cycloadditions Using Density
Functional and Hartree--Fock Methods . . 511
C. Lee and
X. Long and
I. Carpenter and
S. Smithline and
G. Fitzgerald Applications of Molecular Dynamics
Simulations Coupled with Harris
Functional Approximation to Argon . . . 527
M. Levy and
J. P. Perdew Density Functionals for Exchange and
Correlation Energies: Exact Conditions
and Comparison of Approximations . . . . 539
P. Fuentealba A Correlation-Energy Functional from a
Correlation-Factor Model . . . . . . . . 549
S. A. Perera and
D. E. Bernholdt and
R. J. Bartlett Localized Hartree Product Orbitals in
Correlated Studies of Molecules . . . . 559
J. S. Murray and
J. M. Seminario and
P. Politzer Does Antiaromaticity Imply Net
Destabilization? . . . . . . . . . . . . 575
A. B. Anderson Electron Density Distribution Functions
and the ASED-Mo Theory . . . . . . . . . 581
S. M. Valone A Dimensionally Scaled Generalization of
Constrained Search Energy Density
Functionals . . . . . . . . . . . . . . 591
M. R. Chacon and
M. C. Zerner An Efficient Method for Calculating
Static Polarizabilities from a
Correlated Wave Function . . . . . . . . 601
T. Zhu and
W. Yang Structure of the Ammonia Dimer Studied
Density Functional Theory . . . . . . . 613
A. Tachibana Wannier Analysis of the Cooper Pairing
Force . . . . . . . . . . . . . . . . . 625
S.-L. Lee and
C. Li Chemical Signed Graph Theory . . . . . . 639
R. C. Morrison Extended Koopmans' Theorem Ionization
Potentials for Beryllium Atom Shake-Up
Transitions . . . . . . . . . . . . . . 649
S. Kais and
S. M. Sung and
D. R. Herschbach Large-$Z$ and -$N$ Dependence of Atomic
Energies from Renormalization of the
Large-Dimension Limit . . . . . . . . . 657
R. F. Nalewajski Sensitivity Analysis of Charge Transfer
Systems: In Situ Quantities,
Intersecting State Model and Its
Implications . . . . . . . . . . . . . . 675
P. K. Chattaraj and
S. Nath Electronegativity Dynamics in a Chemical
Reaction . . . . . . . . . . . . . . . . 705
Tadashi Arai Electron Correlations and Transport
Effective Mass in Narrow-Band Systems
and the Hubbard Model . . . . . . . . . 727
R. G. Parr Companions in the Search . . . . . . . . 739
K. Fakhreddine and
H. Kobeissi A ``Canonical Functions'' Approach to
the Eigenvalues of a System of Two
Coupled Schrödinger Equations . . . . . . 773
Z.-L. Cai Ab Initio Study of the Low-Lying
Electronic States of the CH$_2$NO$_2$
Radical . . . . . . . . . . . . . . . . 781
F. Calamante and
R. C. Bochicchio and
H. Grinberg Feynman Path Integral Representation for
Many-Fermion Interacting Systems . . . . 789
H. Moustafa and
S. El-Taher and
M. M. Hamed and
R. Hilal Equilibrium Geometry and Electronic of
Benzylidene, Arylethylidene, and
Heterocyclic Arylidene Malononitriles 805
L. F. Pacios and
P. C. Gomez Optimized Triple-Zeta Gaussian Basis
Sets for Use with Relativistic Effective
Potentials . . . . . . . . . . . . . . . 817
H. Koch and
R. Kobayashi and
P. Jorgensen Brueckner Coupled Cluster Response
Functions . . . . . . . . . . . . . . . 835
T. Shinoda and
N. Shima and
M. Tsukada Electronic Structure of DNA Dimer Units,
d(AG)cdot d(CT),d(TG)cdot d(CA),
d(AC)cdot d(GT), and d(TC)cdot d(GA), in
A and B Conformations by DV-Xalpha
Cluster Calculations . . . . . . . . . . 849
H. Monkhorst Long-Range Casimir Forces --- Theory and
Recent Experiments on Atomic Systems.
Edited by Frank S. Levin and David A.
Micha . . . . . . . . . . . . . . . . . 877
D. Bonchev and
A. T. Balaban and
X. Liu and
D. J. Klein Molecular Cyclicity and Centricity of
Polycyclic Graphs. I Cyclicity Based on
Resistance Distance or Reciprocal
Distances . . . . . . . . . . . . . . . 1
A. Bouferguene and
D. Rinaldi A New Single-Center Method to Compute
Molecular Integrals of Quantum Chemistry
in Slater-Type Orbital Basis of
Functions . . . . . . . . . . . . . . . 21
R. Ponec and
M. Strnad Population Analysis of Pair Densities: A
Link Between Quantum Chemical and
Classical Picture of Chemical Structure 43
W. Wu and
Q. Zhang The Orthogonal and the Natural
Representation for Symmetric Groups . . 55
M. A. Palafox Eclipsed and Staggered Conformations of
$({\rm SiH}_3)_2F^+$: An Ab Initio Study 69--90
D.-C. Fang and
X.-Y. Fu Ab Initio Studies on the Mechanism of
the Cycloaddition Reaction Between
Ketene and Allene . . . . . . . . . . . 93
J. D. Mancini and
Y. Zhou and
P. F. Meier Analytic Properties of Connected Moments
Expansions . . . . . . . . . . . . . . . 101
H. Tokiwa and
H. Ichikawa Origin of Steric Hindrance in Ethane . . 109
M. A. Nunez Numerical Computation of Bounded States
for Schrödinger Operators . . . . . . . . 113
R. J. Cave and
J. L. Johnson and
M. A. Anderson Calculation of Electric Dipole
Transition Moments Using
Quasi-Degenerate Variational
Perturbation Theory and Averaged
Coupled-Pair Functional Theory . . . . . 135
T. L. Wetzel and
R. Shorrosh and
R. F. Borkman Ab Initio Study of the Inversion Barrier
in NF$^+_3$ . . . . . . . . . . . . . . 151
H. F. Hameka and
J. O. Jensen Theoretical Prediction of the Infrared
and Raman Spectra of O-ethyl
S-2-diisopropylaminoethylmethylphosphonothiolate 161
Q. S. Li and
F. L. Gu and
A. C. Tang Quantum Chemistry Study on B$_1$4,
B$^{2-}_1$4, and B$_1$4H$^{2-}_1$4 . . . 173
O. L. Shcheka and
N. V. Dobrodey and
T. B. Emelina Quantum Chemical Study of Catalysts
Based on Oxides of Transition Metals . . 181
L. Rincon Aromaticity in Metallacyclobutadienes
from the Perspective of the Valence Bond
Theory . . . . . . . . . . . . . . . . . 189
X.-Y. Wang Orbital Binding Effect in Molecular
Orbital Theory . . . . . . . . . . . . . 197
M. D. Gould and
J. Paldus and
J. Cizek Quasi-Spin and the Pseudo-Orthogonal
Group in the Hubbard Model . . . . . . . 207
L. Ming Band Structures of ${\rm A}_1$ Doped
Superconductors ${\rm YBa}_2{\rm
Cu}_{3-x}{\rm Al}_x{\rm O}_{7+\delta}$ 233
W. Duch and
J. Meller On Multireference Superdirect
Configuration Interaction in Third Order 243
P. Politzer and
J. S. Murray and
J. M. Seminario Antiaromaticity to
1,3,5,7-Cyclooctatetraene Structures . . 273
B. F. Minaev and
S. Lunell and
G. I. Kobzev Collision-Induced Intensity of the
b$^1\Sigma^+_g-a^1\Delta_g$ Transition
in Molecular Oxygen: Model Calculations
for the Collision Complex ${\rm
O}_2+{\rm H}_2$ . . . . . . . . . . . . 279
A. Bernotas and
J. Kaniauskas Second Quantization and Coefficients of
Fractional Parentage . . . . . . . . . . 293
S. P. A. Sauer and
J. Oddershede Correlated Polarization Propagator
Calculations of Static Polarizabilities 317
A. Pohl and
H. Taylor and
J.-L. Calais END (Electron Nuclear Dynamics) with the
Hydrogen Molecule Used as a Model
Problem . . . . . . . . . . . . . . . . 333
K. Jankowski and
K. Kowalski and
P. Jankowski Multiple Solutions of the
Single-Reference Coupled-Cluster
Equations. I. H$_4$ Model Revisited . . 353
D. J. Klein and
M. Randi\'c and
D. Babi\'c and
N. Trinajsti\'c On Conjugated-Circuit Polynomials . . . 369--384
T. Backer and
M. Klessinger and
M. Eckert-Makosic and
Z. B. Maksic The Relative Stability of the Tautomers
of alpha-Hydroxytetronic Acid . . . . . 385
W. Bian and
C. Deng Direct Solution of the Many-Body
Schrödinger Equation in the
Hyperspherical Formalism: Application of
the HH-GLF Method to the Positronium Ion
e + e --- e+ . . . . . . . . . . . . . . 395
R. Bianchi and
D. Bressanini and
P. Cremaschi and
M. Mella and
G. Morosi A Quantum Monte Carlo Simulation of the
Two-Dimensional H$_2$ Molecule . . . . . 401
C. Lavin and
C. Barrientos and
I. Martin Relativistic Quantum Defect Calculations
on the Copper Isoelectronic Sequence . . 411
C. Zicovich-Wilson and
J. H. Planelles and
W. Jaskólski Spatially Confined Simple Quantum
Mechanical Systems . . . . . . . . . . . 429
G. Blanke and
H. Kleindienst Nonadiabatic NO Expansions for the
Ground State Wave Function of H$^+_2$ 3
G. L. Bendazzoli and
S. Evangelisti and
L. Gagliardi Full Configuration Interaction Study of
the Ground State of Closed-Shell Cyclic
PPP Polyenes . . . . . . . . . . . . . . 13
Y. Yamamoto and
T. Noro and
K. Ohno Ab Initio CI Calculation on Benzene with
an Extended Basis Set . . . . . . . . . 27
M. Ekholm and
Konschin A Theoretical Investigation of Some
Novel Pilocarpine Prodrugs . . . . . . . 35
J. Chang and
N. J. Brown Erratum: Quantumn Functional Sensitivity
Analysis for the 3-D (J = O) H + H$_2$ 53
M. A. Nuñez Accurate Computation of Eigenfunctions
for Screened Coulomb Potentials . . . . 57
S. K. Ghosh and
B. M. Deb Improved Local Density Functional
Approach for Atomic Systems . . . . . . 79
F. Aiga and
K. Sasagane and
R. Itoh Frequency-Dependent
Hyperpolarizabilities in the Brueckner
Coupled-Cluster Theory . . . . . . . . . 87
N. K. Ray and
R. C. Rastogi Activation Hardness and Cycloadditions
of Even Linear Polyenes . . . . . . . . 99
R. Tewari Protonation-Induced Conformational
Flipping in Hypermodified Nucleic Acid
Base N$^6$-($N$-glycylcarbonyl) Adenine 105
T. Schork and
P. Fulde Calculating Excitations Energies with
the Help of Cumulants . . . . . . . . . 113
J. J. Wlodarz Self-dual Phase-Space Representation of
Quantum Mechanics and the Variational
Principle . . . . . . . . . . . . . . . 123
J. F. Rivas-Silva The Helium Atom in Its Ground State
Embedded in Strong Magnetic Fields . . . 135
M. A. Palafox and
N. Iza and
M. Gil Dimer Form of 1,3-Dimethyluracil Studied
by the AM1 Semiempirical Method . . . . 141
A. J. Mulholland and
W. G. Richards A Comparison of Semiempirical and Ab
Initio Transition States for HF
Elimination in Unimolecular
Decompositions . . . . . . . . . . . . . 161
N. Tyutyulkov and
F. Dietz and
D. J. Klein and
W. A. Seitz and
T. G. Schmalz The Band Gap of Alternant 1D
$\pi$-Electron Systems . . . . . . . . . 173
P. G. Mezey Semisimilarity of Molecular Bodies:
Scaling-Nesting Similarity Measures . . 255
H. Kawabe and
K. Nishikawa and
S. Aono Path Integral Approach to Correlation
Energy . . . . . . . . . . . . . . . . . 265
W. Bian and
C. Deng Direct Solution of the Many-Body
Schrödinger Equation in the
Hyperspherical Formalism: Formulation of
the CFHH-GLF Method . . . . . . . . . . 285
P. Dutta and
S. P. Bhattacharyya On Exact Calculation of Response
Properties of Oscillators in Static
Electric Field: A Fourier Grid
Hamiltonian Approach. I. One-Dimensional
Systems . . . . . . . . . . . . . . . . 293
M. Jaszunski Linear Response Calculation of Potential
Energy Curves of BH . . . . . . . . . . 307
P. Burk and
I. Koppel Theoretical Study of Structure and
Basicity of Some Alkali Metal Oxides,
Hydroxides, and Amides . . . . . . . . . 313
H. Razafinjanahary and
R. Rogemond and
H. Chermette Incidence of the Muffin-Tin
Approximation on the Electronic
Structure of Large Clusters Calculated
by the MS-LSD Method: The Typical Case
of ${\rm C}_{60}$ . . . . . . . . . . . 319
K. Iyakutti and
R. R. Palanichamy Electron Crystallization in Two
Dimensions . . . . . . . . . . . . . . . 329
C. Santhosh and
P. C. Mishra Electrostatic Potential and Electric
Field Mapping of Some Sweeteners of the
Suosan Series: A Search for the
Structure-Activity Relationship . . . . 335
W. Bian and
C. Deng Direct Solution of the Many-Body
Schrödinger Equation in the
Hyperspherical Formalism: Formulation of
the CFHH-GLF Method . . . . . . . . . . 285
A. Bouferguene and
M. Fares Some Convergence Aspects of the
One-Center Expansion Methods . . . . . . 345
J. Cecilia and
J. Galceran and
J. Salvador and
J. Puy Numerical Procedures in Electrochemical
Simulation . . . . . . . . . . . . . . . 357
F. Colmenero and
C. Valdemoro Self-Consistent Approximate Solution of
the Second-Order Contracted Schrödinger
Equation . . . . . . . . . . . . . . . . 369
V. E. Van Doren and
P. E. Van Camp and
G. Straub Self-Consistent Second-Order Screening
in Many-Body Theory . . . . . . . . . . 389
J. M. Garcia de la Vega and
B. Miguel Orbitals Expanded in Slater Functions
with Single-Exponent by Shell and by
Subshell . . . . . . . . . . . . . . . . 397
D. Janezic and
B. Orel Improvement of Methods for Molecular
Dynamics Intergration . . . . . . . . . 407
H. W. Jones Developments in Multicenter Molecular
Integrals over STOs Using Expansions in
Spherical Harmonics . . . . . . . . . . 417
J. Karwowski Statistical Theory of Spectra . . . . . 425
J. Konarski A New Model of a Molecule Based on the
Soft Body . . . . . . . . . . . . . . . 439
W. Kutzelnigg Theory of the Expansion of Wave
Functions in a Gaussian Basis . . . . . 447
R. Lefebvre and
N. Moiseyev and
V. Ryaboy Thermal Reaction Rates with a Two-Point
Flux-Flux Correlation Function . . . . . 465
P.-O. Löwdin Some Current Problems in Theoretical
Chemical Physics to be Solved . . . . . 473
V. Mas and
J. Planelles and
J. Karwowski and
R. Rajadell Statistical Properties of Spin-Adapted
Reduced Hamiltonians . . . . . . . . . . 487
D. A. Micha Temporal Rearrangement of Electronic
Densities in Slow Atomic Collisions . . 499
M. Nagaoka and
Y. Okuno and
N. Yoshida and
T. Yamabe A Microscopic Theory for Solution
Chemical Reactions: Introduction of
Reactant and Medium Structures into
Generalized Langevin Equation Formalism 519
C. A. Nicolaides and
T. Mercouris and
Y. Komninos and
I. D. Petsalakis Many-Electron, Many-Photon Theory of
Nonstationary States . . . . . . . . . . 529
J. Pipek and
I. Varga Mathematical Characterization and Shape
Analysis of Localized, Fractal, and
Complex Distributions in Extended
Systems . . . . . . . . . . . . . . . . 539
G. G. De Polavieja and
F. Borondo and
R. M. Benito Quantum Phase-Space Densities for a
Quartic Oscillator . . . . . . . . . . . 555
K. Tkacz-Smiech and
W. S. Ptak and
A. Kolezynski and
J. Mrugalski Functional Derivative E/p in Calculation
of Chemical Potential for the Kohn--Sham
Electronic System . . . . . . . . . . . 569
P. Alemany and
J. J. Novoa and
L. Bengtsson A Comparative Study on the Structure of
M$_2$Se and M$_2$I0$^+$ (M = Ag, Au)
Using Pseudopotentials and Full Ab
Initio Methods . . . . . . . . . . . . . 1
J. L. Andres and
J. Bertran and
M. Duran and
J. Marti Vibrational Stark Effect and Vibrational
Static Electric Properties of N$_2$O . . 9
János G. Ángyán and
Christophe Chipot A Comprehensive Approach to Molecular
Charge Density Models: From Distributed
Multipoles to Fitted Atomic Charges . . 17--37
D. Beljonne and
Z. Shuai and
J. L. Brédas Theoretical Evolution of the Third-Order
Molecular Polarizabilities as a Function
of Chain Length in Thiophene and Pyrrole
Oligomers . . . . . . . . . . . . . . . 39
J. Broeckhove and
W. Keutgens and
L. Lathouwers and
P. Van Leuven Application of the GCA to a Series of
Curve Crossing Topologies . . . . . . . 49
M. Couty and
B. Levy On the Determination of Effective
One-Electron Hamiltonians to be Used for
Studying Large Molecules . . . . . . . . 59
C. Daniel and
M. C. Heitz and
L. Lehr and
T. Schroeder Dynamics of Photochemical Reactions:
Simulation by Quantum Calculations for
Transition Metal Hydrides . . . . . . . 71
C. Dehu and
J. L. Brédas Theoretical Study of the Conjugation
Length Effect on the Electronic and
Second-Order Nonlinear Optical
Properties of Amino-Nitro
Diphenylacetylenes . . . . . . . . . . . 89
A. Fortunelli Ab Initio Calculations of Isotropic
Hyperfine Coupling Constants in
-Ketoenolyl Radicals . . . . . . . . . . 97
Z.-M. Hu and
C.-G. Zhan MBOHO Calculations of C-H Stretching
Frequencies in Hydrocarbons and
Heterosubstituted Hydrocarbons . . . . . 109
A. Jenichen Ab Initio Calculations to the Reactions
of HF and HCl with Si(OH)$_4$ and
(HO)$_3$ SiOSi(OH)$_3$: Modeling of
SiO$_2$ Etching Reactions . . . . . . . 117
E. Kapuy and
F. Bogar and
E. Tfirst Application of Many-Body Perturbation
Theory in the Localized Representation
for the All-trans Conjugated Polyenes 127
S. Lunell and
C. Enkvist and
M. Agback and
S. Svensson Core Photoionization Satellites in
Fullerene and Related Model Systems . . 135
M. Mezei Iso-Energy Cutoff for the Calculation of
Interionic Potential of Mean Force in
Water . . . . . . . . . . . . . . . . . 147
W. T. Raynes and
J. Geertsen and
J. Oddershede Nuclear Spin-Spin Coupling and Nuclear
Motion . . . . . . . . . . . . . . . . . 153
A. Requena and
M. Alacid and
A. Bastida and
J. Zuthiga A Vibrational Hamiltonian Model for
Triatomic Molecules Based on the Kratzer
and Poschl Teller Potentials . . . . . . 165
C. Rovira and
P. Constans and
M.-H. Whangbo and
J. J. Novoa Theoretical Study of the Structure and
Vibrational Spectra of the (H$_2$O)$_2$
HF and H$_2$O (HF)$_2$ Molecular
Complexes . . . . . . . . . . . . . . . 177
O. Schwalm and
J. Weber and
B. Minder and
A. Baiker Theoretical Investigation of the
Enantioselective Hydrogenation of
$\alpha$-Ketoesters over Pt/Alumina
Modified with Cinchonidine . . . . . . . 191
A. Sutjianto and
R. Pandey and
J. M. Recio Structure and Stability of BN
Microclusters: Ab Initio Calculations
for (BN)$_n$, $(n = 2 - 4)$ . . . . . . 199
M. Urban and
J. D. Watts and
R. J. Bartlett On the Accuracy of Molecular Properties
by Coupled-Cluster Methods for Some
Difficult Examples: Oxygen Atom, Iron
Atom, and Cyano Radical . . . . . . . . 211
L. Zuelicke and
C. Zuhrt and
X. Chapuisat and
C. Saint-Espes Internal Dynamics of Simple Floppy
Molecules . . . . . . . . . . . . . . . 227
N. H. March The Role of the Bond Midpoint Electron
Density in Homonuclear Molecular Binding 247
Y. Aoki and
S. Suhai and
A. Imamura A Density Functional Elongation Method
for the Theoretical Synthesis of
Aperiodic Polymers . . . . . . . . . . . 267
J. Casanovas and
A. Lorda and
C. Sousa and
F. Illas Character of the Electronic Ground State
and of Charge-Transfer Excited States in
Ionic Solids: An Ab Initio Cluster Model
Approach . . . . . . . . . . . . . . . . 281
R. A. Evarestov and
I. I. Tupitsin and
V. A. Veryazov Quantum Chemical Calculation of Nickel
and Copper Atomic Valencies in
Crystalline Oxides . . . . . . . . . . . 295
A. Gadomski and
J. Luczka Some Remarks Concerning Spherulitic
Growth . . . . . . . . . . . . . . . . . 301
A. Imamura and
Y. Aoki and
K. Nishimoto and
Y. Kurihara Calculations of the Electronic Structure
of Various Aperiodic Polymers by an
Elongation Method . . . . . . . . . . . 309
A. Kolezynski and
W. S. Ptak and
K. Tkacz-Smiech Effective Crystal Field Approach to the
Binding Energy Calculation of Alkaline
Metals . . . . . . . . . . . . . . . . . 321
V. A. Kuprievich Alternating Charge Densities, Peierls
Distortion, and Charge-Conjugation
Symmetry in Correlated One-Dimensional
Diatomic Systems . . . . . . . . . . . . 329
S.-L. Lee and
C.-K. Lee Simulation of Diffusion-Limited
Aggregation and Reactions Over Its
Surfaces . . . . . . . . . . . . . . . . 339
P. Otto Recent Developments in the Theoretical
Design of Low-Gap Polymers and Their
Nonlinear Optical Properties . . . . . . 353
E. Ruiz and
S. Alvarez and
P. Alemany Electronic Structure and Properties of
Hexagonal Wurtzite-type SiC . . . . . . 365
F. Sagues and
L. Lopez-Tomas and
J. Mach and
R. Reigada Disordered Grown Systems: Generation and
Fractal Analysis Electrodeposition . . . 375
S. Suhai Cooperativity and Electron Correlation
Effects on Hydrogen Bonding in Infinite
Systems . . . . . . . . . . . . . . . . 395
I. I. Ukrainskii Electron Correlations and Pairing in
Low-Dimensional Systems . . . . . . . . 413
D. C. Wallace Statistical Mechanical Theory of Liquid
Entropy . . . . . . . . . . . . . . . . 425
R. G. Winkler and
A. Gerstmair and
P. Reineker and
T. Matsuda Molecular Dynamics Simulations of
$n$-Alkane Melts Confined Between Solid
Surfaces . . . . . . . . . . . . . . . . 437
B. Borstnik The Character of the Correlations in DNA
Sequences . . . . . . . . . . . . . . . 457
M. Kieninger and
S. Suhai Density Functional Studies on
Hydrogen-Bonded Complexes . . . . . . . 465
Y. Mikami Evaluation of Electronic Matrix Elements
of Long-Range Electron Transfer in
Proteins by the Recursive Residue
Generation Method . . . . . . . . . . . 479
Y.-Y. Ye and
J. Ladik Theory of Hopping Conductivity of
Proteins . . . . . . . . . . . . . . . . 491
P. Decleva and
M. Brosolo and
A. Lisini and
M. Venuti Continuum Wavefunctions by Least-Squares
Scheme in a B-Spline Basis: Multicenter
and Multielectron Formulations . . . . . 507
R. Gauntes and
F. Borondo and
C. Jaffe and
S. Miret-Artes The Onset of Classical Chaos in
Atom-Surface Scattering . . . . . . . . 515
A. Lisini and
G. Fronzoni and
P. Decleva Theoretical Study of Many-Body Effects
in the Photoelectron Spectra of
Unsaturated Hydrocarbons . . . . . . . . 527
A. Lisini and
P. Decleva Calculation of Excitation and
Photoionization Spectra by
Quasi-Degenerate Perturbation Theory . . 549
P. R. Surjan The Interaction of Chemical Bonds. III.
Perturbed Strictly Localized Geminals in
LMO Basis . . . . . . . . . . . . . . . 563
H. Ichikawa and
H. Kagawa Analysis of Chemical Phenomena by
Solving Constrained Hartree--Fock
Equation. I. Method and Application to
Resonance Energy in Linear Polyenes . . 575
S.-T. Lai Computation of Algebraic Formulas for
Wigner 3-j, 6-j, and 9-j Symbols by
Maple . . . . . . . . . . . . . . . . . 593
J. Marathon Path Integral's Semiclassical
Quantification . . . . . . . . . . . . . 609
E. E. Mola and
C. A. Paola and
J. L. Vicente Potential-Barrier Model at Metal
Surfaces: Thin Films and Its Dependence
on the Film Thickness . . . . . . . . . 617
B. Mallik and
S. N. Datta Semiempirical Quantum $f$ Reduction
Potentials of Quinone and Plastoquinone
in Water . . . . . . . . . . . . . . . . 629
M. J. Rioseras-Garcia and
J. M. Hernando-Huelmo Theoretical Conformational Study of the
Stabilities and Geometries of [2,2]
(2,7) naphthalenophane-1,11-diene and
Related Compounds . . . . . . . . . . . 651
X. L. Liang and
D. E. Ellis and
O. V. Gubanova and
B. M. Hoffman Electronic Structure and Optical
Properties of a Tin-Encapsulated Nickel
Porphyrazine Compound . . . . . . . . . 657
J. Li and
J. Feng and
C. Sun Calculations on the Spectra and
Nonlinear Third-Order Optical
Susceptibility of C$_{70}$ . . . . . . . 673
J. R. Rabinowitz and
S. B. Little Comparison of Quantum Mechanical Methods
to Compute the Biologically Relevant
Reactivities of Cyclopenta-Polycyclic
Aromatic Hydrocarbons . . . . . . . . . 681
Y. Abashkin and
N. Russo and
M. Toscano Transition States and Energy Barriers
from Density Functional Studies:
Representative Isomerization Reactions 695
A. Fortunelli and
O. Salvetti An Analysis of the Integrand Occurring
in Correlation Energy Functionals . . . 705
R. Van Leeuwen and
E. J. Baerends An Analysis of Nonlocal Density
Functionals in Chemical Bonding . . . . 711
L. Deng and
T. Ziegler The Determination of Intrinsic Reaction
Coordinates by Density Functional Theory 731
A. Mathanes and
M. Membrado and
A. F. Pacheco and
J. Sathudo A Mass Formula for the Energy of Metal
Clusters . . . . . . . . . . . . . . . . 767
A. Goursot and
I. Papai and
C. A. Daul Numerical Grids For Density Functional
Calculations of Molecular Properties . . 799
N. Sukumar Density Functional Theory for
Jahn--Teller Systems . . . . . . . . . . 809
P. Fantucci and
S. Polezzo Direct Minimization of the Energy in
Density Functional Theory . . . . . . . 817
M. Moreno and
M. T. Barriuso and
J. A. Aramburu The Dependence of 10Dq upon the
Metal-Ligand Distance, R. for
Transition-Metal Complexes. What is Its
Microscopic Origin? . . . . . . . . . . 829
W. H. Green Predictive Chemical Kinetics: Density
Functional and Hartree--Fock
Calculations on Free-Radical Reaction
Transition States . . . . . . . . . . . 837
E. Clementi and
D. W. M. Hofman Coulomb-Hole-Hartree--Fock Functional 849
C. Daul Density Functional Theory Applied to the
Excited States of Coordination Compounds 867
L. A. Eriksson and
V. G. Malkin and
O. L. Malkina and
D. R. Salahub The Effects of Nonlocal Gradient
Corrections in Density Functional
Calculations of Hydrocarbon Radical
Hyperfine Structures . . . . . . . . . . 879
A. Bencini and
M. G. Uytterhoeven and
C. Zanchini Electronic Structure of Paramagnetic
Clusters of Transition Metal Ions. 3.
Magnetic Properties and Scattered Wave
Description of the Electronic Structure
of the Hexanuclear Octahedral Cluster
[Fe$_6$(3S)$_8$(PEt$_3$)$_6$](BPh$_4$)$_2$ 903
G. H. Grosch and
B. Freytag and
K.-J. Range and
U. Roessler Ground-State Properties of Cd$_x$Sn${1 -
x}$Te: The Role of $d$-Electrons . . . . 919
F. Bouyer and
G. Picard and
J.-J. Legendre Geometrical and Spectroscopical
Characterizations of Some Complex
Entities of Aluminum(III) with Fluoride
Ions by LDF-Based Calculations . . . . . 927
C. Suarez and
A. Aguado and
C. Tablero and
M. Paniagua Application of Second-Order Density
Functional Methods to the Calculation of
the LiFH Potential Energy Surface . . . 935
J. M. Garcia de la Vega and
E. San Fabian Symmetry Breaking and Its Influence on
the Correlation Energy for CF0+4 and
CF020-3 Ions . . . . . . . . . . . . . . 947
R. Kaschner and
G. Seifert Investigations of Hydrogen-Bonded
Systems: Local Density Approximation and
Gradient Corrections . . . . . . . . . . 957
V. Barone and
C. Adamo and
N. Russo Density Functional Theory: An Effective
Theoretical Tool for the Study of
Radicals . . . . . . . . . . . . . . . . 963
R. Fournier Bonding of Acetylene to Copper Atom,
Dimer, and Trimer . . . . . . . . . . . 973
P. Cortona and
A. V. Monteleone Self-Consistent Calculations of Total
Energies and Charge Densities of Solids
Without Solving the Band-Structure
Problem . . . . . . . . . . . . . . . . 987
N. A. Cordero and
O. V. Gritsenko and
A. Rubio and
L. C. Balbas Ionization Potentials of Atoms
Calculated with a Nonlocal Exchange and
a Local Correlation Functional . . . . . 993
Y. Abashkin and
F. Mele and
N. Russo and
M. Toscano Density Functional Treatment of
Water-Carbon Dioxide van der Waals
Complex . . . . . . . . . . . . . . . . 1011
E. Broclawik and
D. R. Salahub On the Electronic Structure of MoO:
Spin-Polarized Density Functional
Calculations of Spectroscopic Properties
of Low-Lying Quintet, Triplet, and
Septet States . . . . . . . . . . . . . 1017
E. San Fabian and
F. Moscardo and
J. M. Perez-Jorda Applicability to Atoms of a Large Set of
Correlation Energy Functionals . . . . . 1027
F. Bohr and
H. Chermette and
M. F. Ruiz-Lopez A Density Functional Study of
Pseudotetrahedral Metal-Nitrosyl
Complexes . . . . . . . . . . . . . . . 1039
R. Valiente and
J. A. Aramburu and
M. T. Barriuso and
M. Moreno An Insight into Optical and EPR
Properties of ${\rm AgCl}^-$ and ${\rm
AgF}^-$ Complexes Through MS-X$\alpha$
and SCCEH Calculations . . . . . . . . . 1051
A. Forni and
G. Wiesenekker and
E. J. Baerends and
G. F. Tantardini The Chemisorption of Hydrogen on
Cu(111): A Dynamical Study . . . . . . . 1067
I. Boustani Systematic LSD Investigations on
Cationic Boron Clusters: B0+n $(n =
{2-14})$ . . . . . . . . . . . . . . . . 1081
M. Hirao and
T. Uda First Principles Calculation of the
Optical Properties and Stability of
Hydrogenated Silicon Clusters . . . . . 1113
R. M. Parrondo and
P. Karafiloglou and
E. S. Marcos Natural Polyelectron Population Analysis 1127
J. Wang and
V. H. Smith Evaluation of Cross Sections for X-ray
and High-Energy Electron Scattering from
Molecular Systems . . . . . . . . . . . 1145
R. F. Nalewajski and
S. J. Formosinho and
A. J. C. Varandas and
J. Mrozek Quantum Mechanical Valence Study of a
Bond-Breaking-Bond-Forming Process in
Triatomic Systems . . . . . . . . . . . 1153
L. Kantorovich and
A. Stashans and
E. Kotomin and
P. W. M. Jacobs Quantum Chemical Simulations of Hole
Self-Trapping in Semi-Ionic Crystals . . 1177
V. A. Telezhkin and
A. A. Rafalovich Improved Tight-Binding Method . . . . . 1199
S. G. Christov Two Types of Kramers Rate Equations for
Reactions in Condensed Media . . . . . . 1219
U. Ryde The Coordination Chemistry of the
Catalytic Zinc Ion in Alcohol
Dehydrogenase Studied by Ab Initio
Quantum Chemical Calculations . . . . . 1229
W. Hierse and
P. M. Oppeneer Fast and Stable Algorithm for the
Analytical Computation of Two-Center
Coulomb and Overlap Integrals over
Slater-Type Orbitals . . . . . . . . . . 1249
P. Zitnan Lower and Upper Bounds of the Energy
Spectrum for Potentials with Multiminima 1267
V. Nolting and
W. S. Verwoerd Extrapolation of Real-Space Quantum
Chemical Calculations from Finite-Size
Super Cells to the Ideal Infinite
System. I. Theory . . . . . . . . . . . 1273
V. Nolting and
W. S. Verwoerd Extrapolation of Real-Space Quantum
Chemical Calculations from Finite-Size
Super Cells to the Ideal Infinite
System. II. Application to
One-Dimensional Polymers . . . . . . . . 1287
M. Kibler and
L. G. Mardoyan and
G. S. Pogosyan On a Generalized Kepler--Coulomb System:
Interbasis Expansions . . . . . . . . . 1301
D. Sengupta and
A. K. Chandra Role of Tunneling of Hydrogen in
Photoenolization of a Ketone . . . . . . 1317
A. Marquez and
M. J. Capitan and
J. A. Odriozola and
J. Fernandez Sanz Spectroscopic Properties and Potential
Energy Curves of Some Low-Lying
Electronic States of AlO, AlO0+, LaO,
and LaO0+: An Ab Initio CASSCF Study . . 1329
H. Takeuchi and
M. Nakagawa and
T. Saito and
T. Egawa X-Ray Scattering by Water Molecules
Studied by Using Synchrotron Radiation 1339
Y. I. Delchev and
R. L. Pavlov and
K. A. Pavlova and
L. P. Marinova A Semiclassical Density Functional
Evaluation of the Smoothly Varying Part
of the Hartree--Fock Binding Energy in
Atoms . . . . . . . . . . . . . . . . . 1349
J. Meyer Construction of Linearly Independent
Relativistic Symmetry Orbitals for
Finite Double-Point Groups Including
Time Reversal Symmetry . . . . . . . . . 1369
J. L. López-Bonilla and
J. Morales and
M. A. Rosales Hypervirial Theorem and Matrix Elements
for the Coulomb Potential . . . . . . . 3
A. M. Frolov and
V. H. Smith On Bound States in Two-Body Systems . . 9
M. A. Nuñez Computation of Expectation Values with
Dirichlet One-Dimensional Wave Functions 15
M. A. Nuñez General Criteria for Assessing the
Accuracy of Approximate Wave Functions
and Their Densities . . . . . . . . . . 27
S. N. Datta and
B. Mallik Determination of the Acid Dissociation
Constants of $p$-Benzohydroquinone by
the INDO Method . . . . . . . . . . . . 37
M. J. Wojcik and
G. J. Mains and
J. P. Devlin Theoretical Study of
[Li(H$_2$O)$_n$]$^+$ and
[K(H$_2$O)$_n$]$^+$ ($n = 1\ldots{}4$) 49
M. Chrysos and
M. E. Alikhani and
M. Jacon On the Stability of the Autodissociative
Ground Electronic State of BeH$^{2+}$ 57--65
J. M. Vail and
B. K. Rao Electronic Structure of Crystals:
Embedded Quantum Cluster with Overlap 67
J. Z. Wu and
B. Goodman Distortion of the Fermi Surface of an
Anisotropic Two-Dimensional Fermi Gas 77
S. Nour and
H. Chermette Band Structure of Solids from Clusters
SCF Potentials . . . . . . . . . . . . . 83
E. J. Brändas and
C. A. Chatzidimitriou-Dreismann Fundamentals, Logical Structure, and
Unification of Natural Sciences . . . . 95
P.-O. Löwdin On Fundamentals, Logic, and the
Connection Between the Natural Sciences 97
I. Prigogine Why Irreversibility? The Formulation of
Classical and Quantum Mechanics for
Nonintegrable Systems . . . . . . . . . 105
K. Fukui The Uniqueness of Nature and Human
Beings . . . . . . . . . . . . . . . . . 119
A. Kornberg Understanding Life as Chemistry . . . . 125
L. De Windt and
D. W. M. Hoffmann and
L. Pisani and
E. Clementi Extension of the
Coulomb-Hole-Hartree--Fock Theory to
Molecules . . . . . . . . . . . . . . . 131
P. M. Kozlowski and
E. R. Davidson One-Electron Properties of Molecules
Calculated Using Second-Order
Multireference Perturbation Theory . . . 149
J. P. Dahl and
T. Jòrgensen On the Dirac--Kepler Problem: The
Johnson--Lippmann Operator,
Supersymmetry, and Normal-Mode
Representations . . . . . . . . . . . . 161
C. Kadolkar and
C. R. Sarma and
S. Rettrup Configuration Interaction Studies Using
Biorthogonal Approach to VB Basis . . . 183
G. G. Hall and
D. Rees A Discrete Look at Localization . . . . 189
J. Má\vsik and
I. Hubac and
P. Mach Applicability of Quasi-degenerate
Many-Body Perturbation Theory to
Quasi-degenerate Electronic States: The
H$_4$ Model Revisited . . . . . . . . . 207
M. Stener and
A. Lisini and
P. Decleva Accurate Local Density Photoionization
Cross Sections by LCAO Stieltjes Imaging
Approach . . . . . . . . . . . . . . . . 229
V. Gineityte Interpretation of the High-Energy Band
Within the Photoelectron Spectra of
Alkanes Both in Terms of Appropriate
Orbitals and on the Basis of Chemical
Structure . . . . . . . . . . . . . . . 245
Itai Panas Practical Expressions for the Two-Center
Multipole Expansion of $r \pm 1_{12}$ 255--263
K. Oláh and
J. Bódiss Kinetics and Atom-Photon Interactions 265
K. B. Ghose Stationary Response with Exponential
Transformation: A Perturbative Analysis
for Molecular Static Properties . . . . 275
Z. Xu and
J. Yan A Theoretical Approach to the
Complexation and Decomplexation
Processes in the Reaction C$_{60}$ $+$
He $\rightleftharpoons$ (He@C$_{60}$) 287
J. Má\vsik and
I. Hubac and
P. Mach Applicability of Quasi-degenerate
Many-Body Perturbation Theory of the
Ground State of the F$_2$ Molecule . . . 297
D. B. Cook Effective Core Potentials and the
Structures of Metallocenes . . . . . . . 309
J. B. Lagowski and
R. Jaeger Ab Initio Study of the Structures of
Polythionylphosphazene Molecular Mimics
with H, Cl, and CH$_3$ Side Groups:
3-21G$^*$ and 6-31G$^*$ Basis Sets
Comparison . . . . . . . . . . . . . . . 321
S. G. Jacchieri and
A. S. Ito Characterization of Structural
Transitions from Aqueous Solution to a
Lipid Phase for $\alpha$-MSH . . . . . . 335--341
M. E. Brewster and
M.-J. Huang and
E. Pop and
N. Bodor Isomeric Interconversions in Tamoxifen
and Related Compounds: An AM1 Study . . 343
M. Piris and
R. Cruz A BCS Approach to Molecular Correlation 353
S. M. Patra and
R. K. Mishra Splitting of the Characteristic
Polynomial (CP) Using a Computational
Technique to Obtain the Factors of the
Mirror Plane and Two, Three-, and
$n$-Fold Symmetric Graph . . . . . . . . 361
S. Arimoto and
K. Fukui and
K. F. Taylor and
P. G. Mezey Structural Analysis of Certain Linear
Operators Representing Chemical Network
Systems via the Existence and Uniqueness
Theorems of Spectral Resolution. I . . . 375
S. Arimoto and
K. Fukui and
K. F. Taylor and
P. G. Mezey Structural Analysis of Certain Linear
Operators Representing Chemical Network
Systems via the Existence and Uniqueness
Theorems of Spectral Resolution. II . . 387
T. Kar and
K. Jug Is There any Three-Center CBC Bond in
1,5-C$_2$B$_3$H$_5$ and
1,5-C$_2$B$_3$H$_3$? . . . . . . . . . . 407
L. L. Lohr and
S. M. Blinder Deltafunction Model for the Helium Dimer 413
P. Carsky and
V. Hrouda and
J. Michl Cubic-Grid Gaussian Basis Sets for
Electron Scattering Calculations. I.
Definition and Construction . . . . . . 419
P. Carsky and
V. Hrouda and
J. Michl Cubic-Grid Gaussian Basis Sets for
Electron Scattering Calculations. II.
Matrix Elements . . . . . . . . . . . . 431
P. Carsky and
V. Hrouda and
J. Michl and
D. Antic Cubic-Grid Gaussian Basis Sets for
Electron Scattering Calculations. III.
Effect of Basis-Set Translation and Size
on the Calculated Cross Section . . . . 437
M. Takahashi and
P. Bracken and
J. \vCí\vzek and
J. Paldus Perturbation Expansion of the
Ground-State Energy for the
One-Dimensional Cyclic Hubbard System in
the Hückel Limit . . . . . . . . . . . . 457
P. Bracken and
J. \vCí\vzek Investigation of the $^1{\rm E}^-_{2g}$
States in Cyclic Polyenes . . . . . . . 467--471
T. E. Simos Predictor-Corrector Phase-Fitted Methods
for $Y^{11} = F(X,Y)$ and an Application
to the Schrödinger Equation . . . . . . . 473
G. G. Ferenczy Approximate Energy-Evaluating Schemes
for a System of Weakly Overlapping Group
Functions . . . . . . . . . . . . . . . 485
M. Kibler and
Y. Smirnov Coulomb Energy Averaged over the
nl$^{N}$-Atomic States with a Definite
Spin . . . . . . . . . . . . . . . . . . 495
K. Jankowski and
K. Kowalski and
P. Jankowski Multiple Solutions of the
Single-Reference Coupled-Cluster
Equations. II. Alternative Reference
States . . . . . . . . . . . . . . . . . 501
K. Neymeyr and
F. F. Seelig ``Neglect of Diatomic Differential
Overlap'' in Nonempirical Quantum
Chemical Orbital Theories. I. On the
Justification of the Neglect of Diatomic
Differential Overlap Approximation . . . 515
K. Neymeyr and
F. F. Seelig ``Neglect of Diatomic Differential
Overlap'' in Nonempirical Quantum
Chemical Orbital Theories. II. A
Polynomial Expansion for $\Delta^{-1/2}$
in Terms of Legendre and Chebyshev
Polynomials . . . . . . . . . . . . . . 519
K. Neymeyr and
K. Engel ``Neglect of Diatomic Differential
Overlap'' in Nonempirical Quantum
Chemical Orbital Theories. III. on the
Spectrum of the Overlap Matrix for
Diatomic Molecules over Locally
Orthogonalized Basis Functions . . . . . 519--535
K. Neymeyr ``Neglect of Diatomic Differential
Overlap'' in Nonempirical Quantum
Chemical Orbital Theories. IV. An
Examination of the Justification of the
Neglect of Diatomic Differential Overlap
(NDDO) Approximation . . . . . . . . . . 541
K. Neymeyr ``Neglect of Diatomic Differential
Overlap'' in Nonempirical Quantum
Chemical Orbital Theories. V. A Calculus
of Error Concerning the Justification of
the Neglect of Diatomic Differential
Overlap (NDDO) Approximation . . . . . . 553
M. Roeth and
F. Gasser and
C. Tavard Asymmetries and Anisotropies in the
Compton Scattering from the Hydrogen
Molecule . . . . . . . . . . . . . . . . 569
H. Kleindienst and
G. Buesse and
A. Luechow Atomic Integrals in Hylleraas-CI
Calculations with Double-Linked
Correlation Terms . . . . . . . . . . . 575
V. G. Zakrzewski and
J. V. Ortiz Semidirect Algorithms for Third-Order
Electron Propagator Calculations . . . . 583
V. Sahni Derivation and Reinterpretation of
Approximations in Schrödinger and
Kohn--Sham Theory via a Hierarchy Within
the Work Formalism . . . . . . . . . . . 591
J. Sadlej and
W. D. Edwards Ab Initio Study of the Ground and First
Excited State of LiAr . . . . . . . . . 607--615
A. M. Chaka A Semiempirical Investigation of the
Mechanisms for the Alkylation of
Arylamines . . . . . . . . . . . . . . . 617
M. Ho and
R. P. Sagar and
H. Schmider and
D. F. Weaver Measures of Distance for Atomic Charge
and Momentum Densities and Their
Relationship to Physical Properties . . 627
P. P. Schmidt Self-Consistent Methods for the
Treatment of Low-lying Molecular
Vibrations . . . . . . . . . . . . . . . 635
P. P. Schmidt The Evaluation of Matrix Elements in the
Analysis of Anharmonic Molecular
Vibrations: Functional Taylor Series
Vibrations . . . . . . . . . . . . . . . 651
P. P. Schmidt The Evaluation of Matrix Elements in the
Analysis of Anharmonic Molecular
Vibrations: Optimized Expansions and
Quadratures . . . . . . . . . . . . . . 663
S. A. Cruz and
E. Ley-Koo and
J. L. Marin and
A. Taylor-Armitage Variational Calculations for the
Hydrogen Atom Confined in Spaces with
Paraboloidal and Spheroidal Boundaries 3
R. K. Pathak and
K. Bhattacharyya Eigenstates of Double Wells at Varying
Well Depths . . . . . . . . . . . . . . 13
P. Palting On Weak and Strong Conjugacy in the
Antisymmetry Principle . . . . . . . . . 19
R. C. Bochicchio and
H. Grinberg On Master Equations, Spectral
Resolutions, and Self-Energy Fields in
Propagator Theories for Quantum Open
Systems . . . . . . . . . . . . . . . . 27
Y.-N. Su and
S.-Y. Chu Structure and Bonding Study of the P$_2$
$+$ P$^+_2$ System . . . . . . . . . . . 43
Y. Nakajima and
Y. Sakagishi and
M. Shiibashi and
Y. Suzuki and
H. Kato A PM3 Study on Intrinsic Decarboxylation
Process of
Methyl-Ethyl-$\alpha$-Pyridylacetic Acid 51--59
C. Zicovich-Wilson and
W. Jaskólski and
J. Planelles Atoms and Molecules in Cavities: A
Method for Study of Spatial Confinement
Effects . . . . . . . . . . . . . . . . 61
E. H. Teunissen and
A. J. Jansen Large Basis Sets and Geometry
Optimizations in Embedded Cluster
Calculations . . . . . . . . . . . . . . 73
H. B. Schlegel and
M. J. Frisch Transformation Between Cartesian and
Pure Spherical Harmonic Gaussians . . . 83
H.-L. Liu and
N.-Y. Chen and
J. J. Ladik and
P. Otto A New Boundary Treatment: HF Surface
Potential Model Applied to Solid-State
Cluster Calculations . . . . . . . . . . 89
M. Polasek and
R. Zahradnik A Quantum Chemical Study of Small
Beryllium Hydrides and Their Radical
Anions . . . . . . . . . . . . . . . . . 93
R. Ponec and
R. C. Bochicchio Nonlinear Population Analysis From
Geminal Expansion of Pair Densities . . 99
N. A. Aquino Accurate Energy Eigenvalues for Enclosed
Hydrogen Atom Within Spherical
Impenetrable Boxes . . . . . . . . . . . 107
A. V. Raja and
J. B. Lagowski Conformational Study of Halogen- and
Hydrogen-Substituted
Polythionylphosphazenes Using Density
Functional Theory Method . . . . . . . . 117
F. Calamante and
H. Grinberg Padé Approximants to the Evolution
Operator Through the Lippmann Schwinger
Variational Principle . . . . . . . . . 137
R. H. Hertwig and
M. C. Holthausen and
W. Koch and
Z. B. Maksic Ab Initio MO and Approximate Density
Functional Theory Studies on the Lowest
Singlet and Triplet States of $s$- and
$as$-Indacene . . . . . . . . . . . . . 147
B. S. Jursic and
Z. Zdravkovski Theoretical Investigation of cis- and
trans-Nitric Oxide Dimers with Ab
Initio and Density Functional
Gaussian-Type Orbital Approach . . . . . 161
M. Mitani and
Y. Aoki and
A. Imamura Electronic Structures of Large,
Extended, Nonperiodic Systems by Using
the Elongation Method: Model
Calculations for the Cluster Series of a
Polymer and the Molecular Stacking on a
Surface . . . . . . . . . . . . . . . . 167
Anonymous Diskette Submission Instructions . . . . I
I. I. Guseinov and
R. F. Yassen Unified Treatment of Two-Center Coulomb,
Hybrid, and Exchange Integrals over
Slater-Type Orbitals . . . . . . . . . . 197
P. Cassam-Chenai Ensemble Representable Densities for
Atoms and Molecules. I. General Theory 201
A. J. Coleman and
E. P. Yukalova and
V. I. Yukalov Pairon Distributions and the Spectra of
Reduced Hamiltonians . . . . . . . . . . 211
M. J. Packer and
B. T. Pickup An Analysis of Dynamic Linear Response
Properties at RPA Level . . . . . . . . 223
A. Igawa A Method of Calculation of the Matrix
Elements Between the Spin-Projected
Nonorthogonal Slater Determinants . . . 235
L. Luo Conformation-Transitional Rate in
Protein Folding . . . . . . . . . . . . 243
Y. Bu and
Y. Zhang and
L. Qiu Theoretical Studies on the Inner-Sphere
Reorganization Energies for the
Self-Exchange Reactions of Gas-Phase
Diatomic Molecules HA (A = Mg, Al, Si,
P, S, Cl) . . . . . . . . . . . . . . . 249
T. Koga and
S. Watanabe and
A. J. Thakkar Numerical Hartree--Fock Results for
Atoms Cs Through Lr . . . . . . . . . . 261
Y. Cao and
L. Chen and
B. Chen and
J. Fen and
W. Chen and
Y-K Pan Band Structure Studies on Crystalline
C$_{60}$, Ca$_3$C$_{60}$, and
Ca$_5$C$_{60}$ . . . . . . . . . . . . . 265
B. Mallik and
S. N. Datta Semiempirical Quantum Chemical Treatment
of the Standard Reduction Potentials of
Quinone and Plastoquinone in Water . . . 271
Anonymous Diskette Submission Instructions . . . . I
W. Bian and
C. Deng Theoretical and Computational
Developments . . . . . . . . . . . . . . 273
Z. Zhang and
L. Adamowicz Properties, Dynamics, and Electronic
Structure of Atoms and Molecules . . . . 281
Y. M. Li and
H. M. Xiao Studies on the Mechanism of Mannich
Reaction Involving Iminium Salt as
Potential Mannich Reagent. III. Furan as
Pseudo Acid Component . . . . . . . . . 293
G.-Z. Ju and
F. B. C. Machado and
E. R. Davidson On Electron Correlation in NaCl$_2$ . . 299
P. Fernandez-Serra and
V. Botella and
Y. G. Smeyers and
A. Galano and
G. Delgado-Barrio Ground-State and Some Excited States of
Li$_2$ by the Half-Projected
Hartree--Fock Method . . . . . . . . . . 305
J.-Y. Fang and
C. Thomson Hydrogen-Bonding Effects, Electrostatic
Potential, and the Antitumor Activity of
Flavone Acetic Acid and Related
Compounds. I. Ab Initio Studies on the
First Stable Conformations . . . . . . . 313
H. Haken and
H. C. Wolf and
E. J. Brändas The Physics of Atoms and Quanta . . . . 325
Anonymous Diskette Submission Instructions . . . . VII
Anonymous Volume Table of Contents . . . . . . . . I
Yu G. Khait and
A. I. Panin and
A. S. Averyanov Search for Stationary Points of
Arbitrary Index by Augmented Hessian
Method . . . . . . . . . . . . . . . . . 329
P. Sarkar and
S. P. Bhattacharyya The Effects of Static Quartic
Anharmonicity on the Quantum Dynamics of
a Linear Oscillator with Time-Dependent
Harmonic Frequency: Perturbative
Analysis and Numerical Calculations . . 337
D. Rees and
G. G. Hall Localized Functions on a Circle . . . . 351
D. Rees and
G. G. Hall Localized Planar Atomic Hybrids . . . . 361
T. Jurimae and
M. Strandberg and
M. Karelson and
J-L Calais A Semiempirical Study of Heterocycle
Oligomers and Polymers in Different
Dielectric Media . . . . . . . . . . . . 369
S. R. Nogueira and
D. Guenzburger Electric-Field Gradients and Magnetic
Hyperfine Parameters of Square-Pyramidal
(M(CN)$_5$)$^{3-}$ (M = Co, Rh, and Ir)
Complexes . . . . . . . . . . . . . . . 381
Anonymous Volume Title Page . . . . . . . . . . . 393
Anonymous Diskette Submission Instructions . . . . I
J. Broeckhove and
W. Keutgens and
L. Lathouwers and
P. van Leuven On the Definition of Nonadiabatic
Effects in Curve-Crossing Problems . . . 3
I. V. Maslov and
H. H. H. Homeier and
E. O. Steinborn Calculation of Multicenter Electron
Repulsion Integrals in Slater-Type Basis
Sets Using the S-Separation Method . . . 9--22
S. Knuts and
B. F. Minaev and
O. Vahtras and
H. Agren Spin-Orbit Coupling in the Intersystem
Crossing of the Ring-Opened Oxirane
Biradical . . . . . . . . . . . . . . . 23
Q. Teng and
J. Feng and
C. Sun and
M. C. Zerner Theoretical Predictions of the
Structures and Electronic Spectra of
${\rm C}_{60}{\rm NH}^+_2$ with
Comparisons with the Isoelectronic
Molecules C$_{60}$O and C$_{60}$CH$_2$ 35
Y. Wang and
C. Deng PHGLF Calculations of Heliumlike
Three-Body Systems . . . . . . . . . . . 47
A. Kumar and
C. G. Mohan and
P. C. Mishra Hybridization Displacement Charge in
Molecules and Its Effects on
Electrostatic Potentials and Fields . . 53
F. S. Nandel and
A. Ahluwalia and
A. Kaur Conformational Structure of the
Amphipathic Peptide Insecticide L-KALA 61
M. Roychoudhury and
D. Kumar A Comparative Study of Crystal Packing
vs. Conformational Energy of
N-Acetyl-2,3-Didehydroproline . . . . . 71
Anonymous Diskette Submission Instructions . . . . I
P.-O. Löwdin The Historical Development of the
Electron Correlation Problem . . . . . . 77
B. Kirtman Local Quantum Chemistry: The Local Space
Approximation for Mòller--Plesset
Perturbation Theory . . . . . . . . . . 103
P. R. Surjan The Interaction of Chemical Bonds. IV.
Interbond Charge Transfer by a
Coupled-Cluster-Type Formalism . . . . . 109
A. Zaitsevskii and
J.-P. Malrieu Second-Order Intermediate Hamiltonian
Method: Pilot Applications to Vertical
Excitations in $p$-Electron Systems . . 117
S. R. Hughes and
U. Kaldor The Coupled-Cluster Method in High
Sectors of the Fock Space . . . . . . . 127
P. Piecuch and
R. Tobola and
J. Paldus Coupled-Cluster Approaches with an
Approximate Account of Triply and
Quadruply Excited Clusters:
Implementation of the Orthogonally
Spin-Adapted CCD + ST(CCD),CCSD +
T(CCSD), and ACPQ + ST(ACPQ) Formalisms 133
R. J. Gdanitz and
R. Rohse A Formulation of Multiple-Reference CI
with Terms Linear in the Interelectronic
Distances. II. An Alternative Ansatz . . 147
P. G. Szalay Analytic Energy Derivatives for
Coupled-Cluster Methods Describing
Excited States: General Formulas and
Comparison of Computational Costs . . . 151
G. E. Scuseria On the Connections Between
Brueckner-Coupled-Cluster,
Density-Dependent Hartree--Fock, and
Density Functional Theory . . . . . . . 165
G. Maroulis Evaluating the Performance of Correlated
Methods in Molecular Property
Calculations: Pattern Recognition and
Clustering in Spaces of Theoretical
Descriptions . . . . . . . . . . . . . . 173
R. F. Bishop and
Y. Xian and
C. Zeng A Microscopic Coupled-Cluster Treatment
of Electronic Correlations in Hubbard
Models . . . . . . . . . . . . . . . . . 181
P. Neogrady and
M. Urban Spin-Adapted Restricted Hartree--Fock
Reference Coupled-Cluster Theory for
Open Shell Systems: Noniterative Triples
for Noncanonical Orbitals . . . . . . . 187
K. Jankowski and
I. Grabowski Performance of Valence-Universal
Multireference Coupled-Cluster Theory
for Quasi-Degenerate States: The H$_8$
and DZP H$_4$ Models . . . . . . . . . . 205
G. L. Malli and
J. Styszynski and
A. B. F. Da Silva Ab Initio Calculations of Relativistic
and Electron Correlation Effects in
Polyatomics Using the Universal Gaussian
Basis Set: XeF$_2$ . . . . . . . . . . . 213
J. Styszynski and
G. L. Malli Electron Correlation and Relativistic
Effects in Xenon Tetrafluoride . . . . . 227
I. G. Kaplan and
R. Santamaria and
O. Novaro Nonadditive Interactions and the
Relative Stability of Neutral and
Anionic Silver Clusters . . . . . . . . 237
P. M. Kozlowski and
L. Adamowicz Effective Nonadiabatic Calculations on
the Ground State of the HD$^+$ Molecule 245
M. C. Salazar and
A. De Castro and
J. L. Paz and
G. H. F. Diercksen and
A. J. Hernadez Ab Initio Conformational Study of the CO
\ldots H$_2$ Van der Waals Dimer . . . . 251
M. Bittererova and
H. Lischka and
S. Biskupic Ab Initio Calculation of Stationary
Points for the Ground and the First
Excited State of HCO . . . . . . . . . . 261
K. Jankowski and
P. Malinowski Application of the Valence-Universal
Coupled-Cluster Method Based on Various
Model Spaces to 1S States of Be . . . . 269
S. Evangelisti and
G. L. Bendazzoli and
L. Gagliardi Complete Active-Space Configuration
Interaction with Optimized Orbitals:
Application to Li$_2$ . . . . . . . . . 277
A. Lisini and
P. Decleva The QDPT CI Approach for Excitation and
Ionization Spectra: A Test on the CO
Molecule . . . . . . . . . . . . . . . . 281
S. Pal and
K. B. Ghose and
H.-D. Meyer Electron Correlation Effects in Target
Molecule in Low-Energy $e^- + {\rm N}_2$
Scattering . . . . . . . . . . . . . . . 291
Anonymous Diskette Submission Instructions . . . . I
D. Babi\'c and
N. Trinajsti\'c Resonance Energies of Fullerenes with
$4$-Membered Rings . . . . . . . . . . . 309--314
T. R. Cundari and
Y. Li Effective Core Potential Modeling of
Group IVA-Group IVB Chemical Vapor
Deposition . . . . . . . . . . . . . . . 315
Y. Bu and
Z. Cao and
Z. Yang The Inner-Sphere Reorganization Energies
for AH$_2$ $+$ AH$_2$$^{+(-)}$ (A $=$
Al, Si, P, S) Electron Self-Exchange
Reactions in Electron-Transfer Processes
from Ab Initio Calculations . . . . . . 329--337
P. E. Van Camp and
V. E. Van Doren Total Energy Calculations in the DFT on
Binary Compounds . . . . . . . . . . . . 339
G. L. Bendazzoli and
S. Evangelisti The PPP Model of Alternant Cyclic
Polyenes with Modified Boundary
Conditions . . . . . . . . . . . . . . . 347
J. O. Morley and
M. H. Charlton Theoretical Studies on the Structure and
Electronic Properties of
3-Isothiazolones . . . . . . . . . . . . 361
Anonymous Diskette Submission Instructions . . . . I
P. M. Kozlowski and
L. Adamowicz Matrix Elements for $J_2$ and $J_z$
Operators over Explicitly Correlated
Cartesian Gaussian Functions . . . . . . 367
G. H. Lushington and
P. Bundgen and
F. Grein Ab Initio Study of Molecular $g$-Tensors 377
R. B. Ross and
C. W. Kern and
R. M. Pitzer and
W. C. Ermler Ab Initio Studies of the Electronic
Structure of Be$_{93}$, Be$_{105}$,
Be$_{111}$, and Be$_{123}$ Clusters . . 393
K. Jug and
B. Ahlswede and
G. Geudtner SINDO1 Calculations of Vibrational
Frequencies of Adsorbed Molecules . . . 411
H. Vilanove and
M. Jacon Discrete Variable Representation Method
Applied to the Determination of $J = 0$
Vibrational Bound States of NO$_2$ . . . 419
C. Cardenas-Lailhacar and
M. C. Zerner Searching for Transition States: The
Line-Then-Plane (LTP) Approach . . . . . 429
V. V. Nefedova and
A. I. Boldyrev and
J. Simons Ab Initio Energies and Tunneling
Lifetimes of the Doubly Charged
AH$_2$$^+$ (A $=$ Mg--Ar) Diatomics . . 441
F. De Proft and
W. Langenaeker and
P. Geerlings Acidity of First- and Second-Row
Hydrides: Effects of Electronegativity
and Hardness . . . . . . . . . . . . . . 459
V. Barone and
S. Fliszar Theoretical Energies of Representative
Carbon-Carbon Bonds . . . . . . . . . . 469
P. Mohandas and
M. C. Shivaglal and
J. Chandrasekhar and
S. Singh Ab Initio Molecular Orbital Calculations
on the Associated Complexes of Lithium
Cyanide with Ammonia . . . . . . . . . . 477
Z.-H. Yu An Atomic Interaction Energy Approach to
the Reactivity of Aromatic Ring Toward
Electrophilic Attack . . . . . . . . . . 485
A. Fortunelli and
O. Salvetti Erratum --- An Analysis of the Integrand
Occurring in Correlation Energy
Functionals . . . . . . . . . . . . . . 493
Anonymous Diskette Submission Instructions . . . . I
E. S. Kryachko On Wave-Function Correction to
Hellmann--Feynman Force: Hartree--Fock
Method . . . . . . . . . . . . . . . . . 3
J. Delhalle and
J. Cizek Note on the Variation Step in the
Iteration-Variation Approach:
Illustration on the Hydrogen Atom . . . 9
Y. Mo and
Q. Zhang Why N$_2$O$_2$ is cis While (CHO$_2$)
is trans: MO and VB Studies . . . . . . 19
P. Decleva and
A. Lisini and
M. Venuti Accurate CI Expansion in a Spline Basis
of the Helium Ground-State Wave Function 27
W-H Fang and
X.-Z. You Theoretical Study on the
Photodecarboxylation Reaction of
Methacrylic Acid in the Gas Phase . . . 43
S. Kristyan and
J. A. Olson Charge-Exchange in the Nonadiabatic Na/W
Gas-Surface Reaction Using a Diabatic
Representation . . . . . . . . . . . . . 51
Anonymous Diskette Submission Instructions . . . . I
F. Rajadell and
J. Planelles and
J. Karwowski and
V. Mas Spectral Density Distribution of an
$N$-Electron Hamiltonian in a
Finite-Dimensional and Spin-Adapted
Model Space . . . . . . . . . . . . . . 71
J. Zhu and
J-M Yan and
D.-Y. Yan Studies on the Structural Unit and
Suspending Terminal Groups in the
Quasi-One-Dimensional Periodic System 81
S. N. Datta Near Dirac--Hartree--Fock Results for
First-Row Atoms Calculated with GTO
Basis Sets . . . . . . . . . . . . . . . 91
J. M. Cullen A Rapid Generalized Valence-Bond
Algorithm for Semiempirical NDDO
Calculations . . . . . . . . . . . . . . 97
B. S. Jursic and
Z. Zdravkovski Theoretical Investigation of the
Conrotatory Ring Opening of Cyclobutene
and 1,2-Dihydro-1,2-diazacyclobutadienes
with Ab Initio and Density Functional
Gaussian-Type-Orbital Approach . . . . . 115
Anonymous Diskette Submission Instructions . . . . I
B. Jeziorski and
J. Paldus and
P. Jankowski Unitary Group Approach to Spin-Adapted
Open-Shell Coupled Cluster Theory . . . 129
F. J. Galvez and
I. Porras Properties of the Atomic Form Factor:
Applications and Shell Structure . . . . 157
M. Gotoh and
K. Mori and
R. Itoh Method of Computer Algebraic Calculation
of the Matrix Elements in the Second
Quantization Language . . . . . . . . . 163
E. Ley-Koo and
S. Mateos-Cortes and
G. Villa-Torres Vibrational Levels and Franck--Condon
Factors of Diatomic Molecules via Morse
Potentials in a Box . . . . . . . . . . 175
M. Li and
W. Fu Electronic Structures of
YBa$_2$Cu$_3$O$_y$ Doped by La . . . . . 187
Anonymous Diskette Submission Instructions . . . . III
K. Burke and
J. P. Perdew Real-Space Analysis of the
Exchange-Correlation Energy . . . . . . 199
R. G. Pearson The Principle of Maximum Physical
Hardness . . . . . . . . . . . . . . . . 211
E. Engel Density Functional Theory of Field
Theoretical Systems . . . . . . . . . . 217
A. Nagy Coordinate Scaling and Adiabatic
Connection Formula for Ensembles of
Fractionally Occupied Excited States . . 225
W. Kohn Density Functional Theory for Systems of
Very Many Atoms . . . . . . . . . . . . 229
J. J. Wlodarz Density Functional Theory and Self-Dual
Phase-Space Representations of Quantum
Mechanics . . . . . . . . . . . . . . . 233
A. Vieira and
M. Brajczewska and
C. Fiolhais Decay of Charged Stabilized Jellium
Clusters . . . . . . . . . . . . . . . . 239
B. I. Lundqvist and
Y. Andersson and
H. Shao and
S. Chan and
D. C. Langreth Density Functional Theory Including van
der Waals Forces . . . . . . . . . . . . 247
M. H. March Subtle Energies in Density Functional
Theory, Correlation and Molecular
Dissociation . . . . . . . . . . . . . . 257
V. Sahni The Work Formalism of Electronic
Structure . . . . . . . . . . . . . . . 265
E. V. Ludena and
R. Lopez-Boada and
J. E. Maldonado and
E. Valderrama and
E. S. Kryachko and
T. Koga and
J. Hinze Local-Scaling Transformation Version of
Density Functional Theory . . . . . . . 285
J. A. Pople and
P. M. W. Gill and
N. C. Handy Spin-Unrestricted Character of
Kohn--Sham Orbitals for Open-Shell
Systems . . . . . . . . . . . . . . . . 303
R. Santamaria and
I. G. Kaplan and
O. Novaro On the Test of Different Atomic Exchange
Functionals . . . . . . . . . . . . . . 307
G. O. A. Janssens and
B. G. Baekelandt and
H. Toufar and
W. J. Mortier and
R. A. Schoonheydt On the Relation Between Electronic and
Nuclear Vibrations via the Response
Matrix Derived from Semiempirical
Density Functional-Based Sensitivity
Analysis . . . . . . . . . . . . . . . . 317
A. Savin and
H. J. Flad Density Functionals for the Yukawa
Electron-Electron Interaction . . . . . 327
A. K. Theophilou and
N. I. Gidopoulos Density Functional Theory for Excited
States . . . . . . . . . . . . . . . . . 333
A. Zupan and
M. Causa Density Functional LCAO Calculations for
Solids: Comparison Among Hartree--Fock,
DFT Local Density Approximation, and DFT
Generalized Gradient Approximation
Structural Properties . . . . . . . . . 337
L. J. Sham Some Efforts Beyond the Local Density
Approximation . . . . . . . . . . . . . 345
P. S. Svendsen and
U. von Barth On the Gradient Expansion of the
Exchange Energy Within Linear Response
Theory and Beyond . . . . . . . . . . . 351
P. Ziesche Correlation Strength and Information
Entropy . . . . . . . . . . . . . . . . 363
A. Holas and
N. H. March Exact Theorems Concerning Noninteracting
Kinetic Energy Density Functional in D
Dimensions and Their Implications for
Gradient Expansions . . . . . . . . . . 371
M. Levy and
A. Gorling New Exact Relations for Improving the
Exchange and Correlation Potentials . . 385
A. K. Rajagopal and
F. A. Buot A Nonequilibrium Time-Dependent
Functional Theory Based on Liouvillean
Quantum Field Dynamics . . . . . . . . . 389
K. D. Sen and
T. V. Gayatri and
R. Krishnaveni and
M. Kakkar and
H. Toufar and
G. O. A. Janssens and
B. G. Baekelandt and
R. A. Schoonheydt and
W. J. Mortier Average Local Electrostatic Potential
and the Core-Valency Separation in Atoms 399
R. F. W. Bader Chemistry and the Near-Sighted Nature of
the One-Electron Density Matrix . . . . 409
R. Santamaria and
I. G. Kaplan and
O. Novaro On the Test of Different Atomic Exchange
Functionals . . . . . . . . . . . . . . 421
Anonymous Diskette Submission Instructions . . . . III
N. Sukumar Density Functional Theory of Born
Couplings: Consequences for Electron
Flow in Jahn--Teller Molecules and
Superconductors . . . . . . . . . . . . 423--432
R. Contreras and
P. Perez and
A. Aizman A Density Functional Theory Formulation
of the Reaction Field Model of Solvent
Effects . . . . . . . . . . . . . . . . 433
L. Hedin Electron Correlation: Keeping Close to
an Orbital Description . . . . . . . . . 445
R. F. Nalewajski Chemical Reactivity Concepts in Charge
Sensitivity Analysis . . . . . . . . . . 453
G. Schreckenbach and
T. Ziegler and
J. Li The Implementation of Analytical Energy
Gradients Based on a Quasi-Relativistic
Density Functional Method: The
Application to Metal Carbonyls . . . . . 477
R. J. Yáñez and
J. C. Angulo and
J. S. Dehesa Information Entropies of Many-Electron
Systems . . . . . . . . . . . . . . . . 489
J. A. Alonso and
L. C. Balbas and
A. Rubio Nonlocal Functionals for Exchange and
Correlation in Density Functional
Theory: Application to Atoms and to
Small Atomic Clusters . . . . . . . . . 499
J. Wang and
V. H. Smith Jr. Fermi and Coulomb Holes of Molecules in
Excited States . . . . . . . . . . . . . 509
M. Luders and
E. K. U. Gross Frequency-Dependent Linear Response of
Superconducting Systems . . . . . . . . 521
B. P. Zapol Integral-Geometrical Consideration of
Density Matrices . . . . . . . . . . . . 535
O. W. Day, Jr. A Local One-Electron Operator for the
Generalized-Overlap Amplitudes . . . . . 547
H. Gerwens and
K. Jug Modeling of the Mutual Molecular
Polarization with an Electronegativity
Equalization Approach . . . . . . . . . 563
S. Tobisch and
H. Boegel Theoretical Studies of Organonickel
Compounds. I. A Density Functional and
Ab Initio HF Study . . . . . . . . . . . 575
J. G. Aguilar and
A. Mananes and
M. J. Lopez and
M. P. Iniguez and
J. A. Alonso Vibrational Frequencies of Sodium
Clusters . . . . . . . . . . . . . . . . 589
R. F. Nalewajski and
A. Michalak Use of Charge Sensitivity Analysis in
Diagnosing Chemisorption Clusters:
Minimum-Energy Coordinate and Fukui
Function Study of Model
Toluene-(V$_2$O$_5$) Systems . . . . . . 603--613
L. Paglieri and
G. Corongiu and
D. A. Estrin Solvent Effects in Density Functional
Calculations of Uracil and Cytosine
Tautomerism . . . . . . . . . . . . . . 615
E. Romera and
J. S. Dehesa and
R. J. Yáñez The Weizsacker Functional: Some Rigorous
Results . . . . . . . . . . . . . . . . 627
J. Mrozek and
A. Michalak Chemical Reactivity Trends of Ergotamine
and Butenolide from Electrostatic
Potentials and Charge Sensitivities . . 633
C. Adamo and
J. Lelj Stationary Point Structure and
Energetics: Density Functional Study
Including Solvent Effects on the
Tautomerization of Formamide and
2-Pyridone . . . . . . . . . . . . . . . 645
Anonymous Diskette Submission Instructions . . . . I--I
P. O. Löwdin In Memory of Jean-Louis Calais . . . . . 1
José L. Gázquez and
Juvencio Robles On the Conjoint Gradient Correction to
the Hartree--Fock Kinetic and Exchange
Energy Density Functionals . . . . . . . 3--6
Daniel A. Morales Analytical Formulas for the Eigenvalues
and Eigenfunctions of a $d$-Dimensional
Hydrogen Atom with a Potential Defined
by Gauss' Law . . . . . . . . . . . . . 7--15
Oleg Gritsenko and
Robert van Leeuwen and
Evert Jan Baerends Structure of the Optimized Effective
Kohn--Sham Exchange Potential and Its
Gradient Approximations . . . . . . . . 17--33
S. Olszewski Distribution of Electron Orbits Having a
Definite Angular Momentum in a Static
Magnetic Field . . . . . . . . . . . . . 35--41
José Zúñiga and
Mercedes Alacid and
Alberto Requena and
Adolfo Bastida Matrix Elements for the Modified
Poschl--Teller Potential . . . . . . . . 43--51
T. Negadi and
M. Kibler The Periodic Table in Flatland . . . . . 53--61
H. Ta\cseli On the Exact Solution of the Schrödinger
Equation with a Quartic Anharmonicity 63--71
Yoichi Yamaguchi and
Tokio Yamabe Ab Initio Torsional Potentials in Silole
Dimers . . . . . . . . . . . . . . . . . 73--78
Jeonghee Seong and
Jong Keun Park and
Hosung Sun Ab Initio Study on NH$^+$: Transition
Dipole Moments, Transition
Probabilities, and Radiative Lifetimes 79--87
Toshikatsu Koga and
Ajit J. Thakkar Kinetic Energy Analysis of Atomic
Multiplets . . . . . . . . . . . . . . . 89--94
Yuxiang Bu and
Zhaohua Cao and
Xinyu Song Ab Initio Studies on Hydrogen-Transfer
Tunneling for Cl + HCl Abstraction
Hydrogen Reaction . . . . . . . . . . . 95--104
Ole Swang and
Knut Faegri Jr. and
Odd Gropen and
Ulf Wahlgren Chemisorption of Hydrogen and Oxygen
Atoms on a Cobalt Surface: A Quantum
Chemical Cluster Model Study . . . . . . 105--111
S. Olszewski and
T. Kwiatkowski Properties of Non-Bloch LCAO Wave
Functions for Cubic Crystals in the
Presence of an External Electric Field 113--121
Ibon Alkorta and
Juan J. Perez Molecular Polarization Potential Maps of
the Nucleic Acid Bases . . . . . . . . . 123--135
Anonymous Diskette Submission Instructions . . . . I
Donald B. Kinghorn Integrals and Derivatives for Correlated
Gaussian Functions Using Matrix
Differential Calculus . . . . . . . . . 141--155
Zhi He and
Elfi Kraka and
Dieter Cremer Application of Quadratic CI with
Singles, Doubles, and Triples (QCISDT):
An Attractive Alternative to CCSDT . . . 157--172
Mitio Inokuti Remarks on Stopping Power: Its
Connections with Particle Transport and
with the Electronic Structure of Matter 173--182
T. A. Keith and
R. F. W. Bader and
Y. Aray Structural Homeomorphism Between the
Electron Density and the Virial Field 183--198
Robert A. Kirby and
Aage E. Hansen Study of locally dense and locally
saturated basis sets in localized
molecular orbital calculations of
nuclear shielding: Ab initio LORG
calculations for $^{13}$C and $^{17}$O
in norbornenone . . . . . . . . . . . . 199--205
Zhiru Li and
Fu-Ming Tao and
Yuh-Kang Pan Calculation of Bond Dissociation
Energies of Diatomic Molecules Using
Bond Function Basis Sets with
Counterpoise Corrections . . . . . . . . 207--212
Branko S. Jursic Density Functional Calculations of
Difluorodiazete Structures with
Gaussian-Orbital-Type Approach . . . . . 213--217
Kiril B. Tolpygo and
Helen A. Grebneva Effect of the state of $h-b-1$ hydrogen
bond on the character of some atom
vibrations in guanine-cytosine pair of
the DNA molecule . . . . . . . . . . . . 219--227
Tse-Ming Ho and
Tse-Chiang Chang Electric-Field Gradient Calculations for
Atoms with Axial Symmetry . . . . . . . 229--233
P. Bracken Investigation of Some Soluble Lattice
Spin Models . . . . . . . . . . . . . . 235--243
R. Cardenas and
J. Andres and
J. Krechl and
M. Campillo and
O. Tapia On a Possible Invariance of a Transition
Structure to the Effects Produced by
Ancillary H-Bonding Molecules: Modeling
the Effects of Ser-48 in the
Hydride-Transfer Step of Liver Alcohol
Dehydrogenase . . . . . . . . . . . . . 245--257
Barry G. Adams and
E. J. Brandas Algebraic Approach to Simple Quantum
Systems . . . . . . . . . . . . . . . . 259
Janos Ladik and
Wolfgang Forner and
E. J. Brandas The Beginnings of Cancer in the Cell . . 261
Ernst Joachim Weniger Nonlinear Sequence Transformations: A
Computational Tool for Quantum
Mechanical and Quantum Chemical
Calculations . . . . . . . . . . . . . . 265--280
E. van Lenthe and
R. van Leeuwen and
E. J. Baerends and
J. G. Snijders Relativistic Regular Two-Component
Hamiltonians . . . . . . . . . . . . . . 281--293
Dudley R. Herschbach Dimensional Scaling and Renormalization 295--308
John P. Perdew and
Kieron Burke Comparison Shopping for a
Gradient-Corrected Density Functional 309--319
R. Bianchi and
D. Bressanini and
P. Cremaschi and
M. Mella and
G. Morosi Wave-Function Optimization by Least
Squares Fitting of the Exact Wave
Function Sampled by Quantum Monte Carlo 321--325
W. P. Reinhardt and
Seungsuk Han Exploiting the Analyticity of Schrödinger
Operators: Theory and the Computation of
Partial Cross Sections . . . . . . . . . 327--341
O. Kühn and
D. Malzahn and
V. May Theoretical Description of Dissipative
Vibrational Dynamics Using the Density
Matrix in the State Representation . . . 343--353
Robert C. Morrison and
Jerry R. Mizell Jr. and
Orville W. Day Jr. Generalized Overlap Amplitudes for the
Lithium Atom . . . . . . . . . . . . . . 355--360
György G. Ferenczy The Self-Consistent Nonorthogonal Group
Function Approach in Reduced Basis
Frozen-Core Calculations . . . . . . . . 361--367
Ermanno Gianinetti and
Ida Vandoni and
Sergio Colombo Optimization of a Spin-Coupled Wave
Function Built with Partially
Orthogonalized Orbitals . . . . . . . . 369--375
Roman F. Nalewajski and
Janusz Mrozek Hartree--Fock difference approach to
chemical valence: Three-electron indices
in UHF approximation . . . . . . . . . . 377--389
Orville W. Day Jr. The Extended Koopmans' Theorem Fock
Operator and the Generalized Overlap
Amplitude One-Electron Operator . . . . 391--399
John Avery and
Tom Bòrsen Hansen and
Minchang Wang and
Frank Antonsen Sturmian Basis Sets in Momentum Space 401--411
A. L. Tchougréeff Quantum Mechanical Models in Catalysis 413--422
Akitomo Tachibana New Formulation of the Analytical
Electronic Energy and the Regional
Density Functional Theory . . . . . . . 423--428
Rudolf Polák and
Ivana Paidarová and
Vladimír S\^\ipirko and
Philip J. Kuntz On the Fragmentation Dynamics of NH$_3$
$\rightarrow$ NH$_2$ + H. I. MRD CI
Potential Energy Surfaces . . . . . . . 429--440
Jir\^\ií Fis\^\ier and
Jan Vojtík CI study of rovibrational dependence of
nuclear quadrupole coupling constants of
all isotopic variants of OH$^+$ in the
X$^3\Sigma^-$ state . . . . . . . . . . 441--448
P. Csavinszky Numerical Investigation of a Lower Bound
to the Thomas--Fermi Kinetic Energy and
the Validity of the Lieb Conjecture for
H$^-$, He, Li$^+$, B3$^+$, O$_6$$^+$,
Ne$_8$$^+$, and Mg$_{12}$$^+$ . . . . . 449--452
A. V. Titov A two-step method of calculation of the
electronic structure of molecules with
heavy atoms: Theoretical aspect . . . . 453--463
Bo-Cheng Wang and
Liang-Jye Yu and
Wen-Jwu Wang A Semiempirical Study of C$_{24}$N$_4$
and Its Boron-Nitrogen Analogs . . . . . 465--470
S. R. Nogueira and
Diana Guenzburger Relativistic Effects on the Electronic
Structure and Bonding of
(Ir(CN)$_5$)$_3^-$ . . . . . . . . . . . 471--479
Shigeyoshi Sakaki and
Yasuo Musashi A theoretical study on CO$_2$ insertion
into an M\bondH bond (M = Rh and Cu) . . 481--491
D. Suárez and
R. López and
J. González and
T. L. Sordo and
J. A. Sordo Ab initio study of the effect of
CH\dottedbondO hydrogen bonding on the
\em exo/endo stereoselectivity of
Diels--Alder reactions of
2-substituted-1,3-dienes with sulfur
dioxide . . . . . . . . . . . . . . . . 493--499
David L. Cooper and
Robert Ponec and
Thorstein Thorsteinsson and
Guido Raos Pair Populations and Effective Valencies
from Ab Initio SCF and Spin-Coupled Wave
Functions . . . . . . . . . . . . . . . 501--518
Boris F. Minaev and
Hans Ågren Spin-Catalysis Phenomena . . . . . . . . 519--532
Julianna A. Altmann and
Nicholas C. Handy and
Victoria E. Ingamells A Study of the Performance of Numerical
Basis Sets in DFT Calculations on
Sulfur-Containing Molecules . . . . . . 533--542
Jan Vojtík Static Characteristics of the Ionization
Event in the He(23S)-HD Collision System 543--550
Jaroslav Vacek and
Pavel Hobza On the Thermodynamic Characteristics of
the Benzene $\cdots$ Ar$_2$ Complex: An
Application of the Ab Initio
Intermolecular Potential . . . . . . . . 551--557
M. Esseffar and
A. Luna and
O. Mó and
M. Yáñez High-level ab initio calculations on
CH$^+_2$ ($^2$ A$_1$) + PO($^2$ II)
reactions . . . . . . . . . . . . . . . 559--566
Mercedes Rubio and
Enrique Ortí and
José Sánchez-Marín A Study of Coronene-Coronene Association
Using Atom-Atom Pair Potentials . . . . 567--573
A. Yiannopoulou and
T. Leininger and
A. M. Lyyra and
G-H Jeung Theoretically Calculated Rovibronic
Transition Spectra of KRb . . . . . . . 575--585
V. Galasso Theoretical Study of Spectroscopic
Properties of Bicyclobutane,
Tricyclopentane, Tricyclohexane, and
Octabisvalene . . . . . . . . . . . . . 587--594
C. Daniel and
R. De Vivie-Riedle and
M.-C. Heitz and
J. Manz and
P. Saalfrank From Laser Control of Vibrationally
Mediated Photodissociation to
Photodesorption: Model Simulations of
Breaking Metal-Ligand Bonds in
Organometallic Molecules, Clusters, and
Adsorbates at Surfaces . . . . . . . . . 595--609
M. C. Bacchus-Montabonel and
F. Fraija State-Selective Electron Capture
Processes in Collisions Involving Boron
Ions . . . . . . . . . . . . . . . . . . 611--623
Jan Wasilewski A Classification of Open-Shell States of
Molecules . . . . . . . . . . . . . . . 625--640
W. H. E. Schwarz and
A. Rutkowski and
S. G. Wang Understanding Relativistic Effects of
Chemical Bonding . . . . . . . . . . . . 641--653
D. Marx and
E. S. Fois and
M. Parrinello Static and Dynamic Density Functional
Investigation of Hydrated Beryllium
Dications . . . . . . . . . . . . . . . 655--662
A. V. Soudackov and
A. L. Tchougreeff and
I. A. Misurkin Crystal-Field Splittings and Optical
Spectra of Transition-Metal Mixed-Ligand
Complexes by Effective Hamiltonian
Method . . . . . . . . . . . . . . . . . 663--671
Akitomo Tachibana and
Susumu Kawauchi and
Koichi Nakamura and
Hideyuki Inaba Density Functional Theory of Chemical
Reactivity Indices in Some Ion-Molecule
Reaction Systems . . . . . . . . . . . . 673--682
Ingvar Lindgren Relativistic Many-Body and QED
Calculations on Atomic Systems . . . . . 683--695
E. A. Rykova and
N. M. Klimenko and
A. I. Grigorév Theoretical Studies of Structure,
Stability, and Chemical Bonding in
Oxohydride OM$_4$H$_6$ Complexes . . . . 697--705
Lawrence L. Lohr Energies and Structures of Rotating
Argon Clusters: Analytic Descriptions
and Numerical Simulations . . . . . . . 707--714
Xiao-Yuan Fu and
Qing-Ming Li and
De-Cai Fang Theoretical Studies on the Elimination
of Hydrogen Fluoride from Alkyl Fluoride
and Its Substituent Effect . . . . . . . 715--719
Venelin Enchev Tautomerism in
2,2$\prime$-bipyridyl-3,3$\prime$-diol 721--728
Marina Cotta Ramusino and
Gianfranco La Manna Ab Initio Study of Lithiated
${N}$-Methylpyridones . . . . . . . . . 729--733
Roman Bo\vca Platinum-Centered Octakis
(Triphenylphosphino gold) Clusters: A
Relativistic MO Study . . . . . . . . . 735--740
E. F. Sheka and
V. D. Khavryutchenko and
V. A. Zayetz Computer Modeling of Assembly of Atoms
in an Electric Field . . . . . . . . . . 741--755
Andrzej Nowek and
Jerzy Leszczy\'nski An ab initio study on HXC(double bond)O
\ldots HY molecular complexes (X, Y = F,
Cl) . . . . . . . . . . . . . . . . . . 757--766 (or 757--765??)
Ye. A. Andreev and
I. V. Repyakh Quantum Chemical Study of Self-Organized
Water Fractals . . . . . . . . . . . . . 767--773
C. Kozmutza and
E. Kapuy and
E. M. Evleth and
J. Pipek and
L. Trezl Application of the Localized
Representation for Studying Interaction
Energies . . . . . . . . . . . . . . . . 775--780
Carl Trindle and
Sambhu Nath Datta Molecular Orbital Studies on the Spin
States of Nitroxide Species: Bis- and
Trisnitroxymetaphenylene,
1,1-Bisnitroxyphenylethylene, and
4,6-Dimethoxy-1,3-dialkylnitroxybenzenes 781--799
A. Bouferguene and
M. Fares and
P. E. Hoggan STOP: A Slater-Type Orbital Package for
Molecular Electronic Structure
Determination . . . . . . . . . . . . . 801--810
Anonymous Diskette Submission Instructions . . . . I
Beno\^\it Champagne and
Jean-Marie André and
Yngve Öhrn Ab Initio Dynamic Polarizabilities of
Polymers. I. Hydrogen Chain Models . . . 811--821
Aldo Amore Bonapasta and
Lorenzo Pavesi Hydrogen Interaction with Shallow and
Deep Centers in GaAs . . . . . . . . . . 823--841
L. Turi Nagy and
D. Tunega and
M. Li\vska Modeling of Interaction Properties of
Surfaces of Phyllosilicates: A
Theoretical Forecast of Adsorption
Isotherms of Noble Gases at the Talc
Surface . . . . . . . . . . . . . . . . 843--849
E. B. Starikov Ab Initio Crystal Orbital Calculations
on Three-Dimensional Crystals of Large
Bioorganic Molecules and Polymers . . . 851--860
João B. L. Martins and
Juan Andrés and
Elson Longo and
C. A. Taft H2O and H2 Interaction with ZnO
Surfaces: A MNDO, AM1, and PM3
Theoretical Study with Large Cluster
Models . . . . . . . . . . . . . . . . . 861--870
I. Flamant and
D. H. Mosley and
J. Delhalle and
J. M. André and
J. G. Fripiat RHF Ab initio electronic and molecular
structures of a (\singlebondBe$_2$
\singlebond)$_\infty$ chain . . . . . . 871--879
David Fuks and
Simon Dorfman Phase Diagram of Atom-Vacancy Solid
Solution . . . . . . . . . . . . . . . . 881--886
Peter Miku\vsík and
\vSte\vepán Pick and
Norberto J. Castellani and
Pierre Légaré and
Claude Demangeat Hydrogen chemisorption on Pt/Ni (111)
systems . . . . . . . . . . . . . . . . 887--896
David Fuks and
Simon Dorfman Effective Mixing Potentials and Ordering
Thermodynamics of Alloys . . . . . . . . 897--901
A. L. Tchougréeff and
M. B. Darkhovskii Lattice Relaxation and Order in the
Low-Spin to High-Spin Transitions in
Molecular Crystals . . . . . . . . . . . 903--912
Irina Repyakh First $\pi$-electron transitions in
finite polymethine chains . . . . . . . 913--918
R. F. Bishop and
R. G. Hale and
Y. Xian A Microscopic Study of the Quantum
Critical Behavior of the Spin-1/2
Anisotropic Heisenberg Models . . . . . 919--927
Vincent K. W. Cheng and
Michaela Flock and
Michael Ramek Ab Initio SCF Structure Investigation of
$\beta$-Hydroxypropionic Acid and
3-Aminopropionamide . . . . . . . . . . 929--941
R. Friedemann and
C. Breitkopf Theoretical Studies on the
Decarboxylation Reaction in Thiamin
Catalysis . . . . . . . . . . . . . . . 943--948
Misako Aida and
Motohisa Kaneko and
Michel Dupuis An Ab Initio MO Study on the Thymine
Dimer and Its Radical Cation . . . . . . 949--957
Ji\vrí \vSponer and
Pavel Hobza DNA Base Amino Groups and Their Role in
Molecular Interactions: Ab Initio and
Preliminary Density Functional Theory
Calculations . . . . . . . . . . . . . . 959--970
Gianfranco La Manna and
Giampaolo Barone The Molecular Structure of
${N}$-Hydroxyurea . . . . . . . . . . . 971--974
Herman J. C. Berendsen and
Janez Mavri Approach to Nonadiabatic Transitions by
Density Matrix Evolution and Molecular
Dynamics Simulations . . . . . . . . . . 975--983
Anonymous Diskette Submission Instructions . . . . XIII
Anonymous Volume Table of Contents . . . . . . . . I
P. Bracken and
J. \vCí\vzek Interpolant Polynomial Technique Applied
to the PPP Model. I. Asymptotics for
Excited States of Cyclic Polyenes in the
Finite Cyclic Hubbard Model . . . . . . 1019--1031
J. \vCí\vzek and
P. Bracken Interpolant Polynomial Technique Applied
to the PPP Model. II. Testing the
Interpolant Technique on the Hubbard
Model . . . . . . . . . . . . . . . . . 1033--1048
I. Mayer and
Á. Vibók and
G. Halász and
P. Valiron A BSSE-free SCF algorithm for
intermolecular interactions. III.
Generalization for three-body systems
and for using bond functions . . . . . . 1049--1055
F. A. Matsen Spin-free quantum chemistry. XXVI. The
Ising, small-bipolaron theory of cuprate
superconductivity . . . . . . . . . . . 1057--1066
Alex H. De Vries and
Piet Th. Van Duijnen Solvatochromism of the $\pi*\leftarrow
n$ transition of acetone by combined
quantum mechanical--classical mechanical
calculations . . . . . . . . . . . . . . 1067--1076
Marco A. Núñez Asymptotic Behavior of Electron
Densities and Computation of
One-Electron Properties . . . . . . . . 1077--1096
Katarzyna Tkacz-Smiech and
Wieslaw S. Ptak and
Andrzej Kolezynski Model Potentials in Studies of Atomic
Electron Density Distribution . . . . . 1097--1106
De-Cai Fang and
Xiao-Yuan Fu Ab initio studies on the mechanism of
the fluoroketene-imine cycloaddition
reaction: Via a \em gauche or \em trans
intermediate . . . . . . . . . . . . . . 1107--1114
M. Berrondo and
J. F. Rivas-Silva Cluster models of ionic crystals: Band
gaps . . . . . . . . . . . . . . . . . . 1115--1119
K. D. Schierbaum and
Wei-Xing Xu The electronic structure of intrinsic
defects at TiO$_2$ (110) surfaces: An ab
initio molecular orbital study . . . . . 1121--1129
G. C. Schatz and
M. A. Ratner and
K. B. Whaley Quantum Mechanics in Chemistry . . . . . 1131
Anonymous Volume Title Page . . . . . . . . . . . 1135
Anonymous Diskette Submission Instructions . . . . I
S. Adhikari and
D. N. Nath and
S. P. Bhattacharyya Generalized Rabi Oscillations in a
Three-Level Metastable System Under
Periodic and Quasiperiodic Perturbations 3--10
J. C. Angulo and
R. J. Yañez and
J. S. Dehesa and
E. Romera Monotonicity Properties of the Atomic
Charge Density Function . . . . . . . . 11--21
E. Ley-Koo and
S. Mateos-Cortés and
G. Villa-Torres Vibrational-Rotational Levels and
Franck--Condon Factors of Diatomic
Molecules via Morse Potentials in a Box 23--28
Charu A. Chandrasekher and
K. S. Griffith and
Gregory I. Gellene Symmetry breaking and electron
correlation in O$_2^-$, O$_2$, and
O$_2^+$: A comparison of coupled cluster
and quadratic configuration interaction
approaches . . . . . . . . . . . . . . . 29--39
Branko S. Jursic A Study of Nitrogen Oxides by Using
Density Functional Theory and Their
Comparison with Ab Initio and
Experimental Data . . . . . . . . . . . 41--46
Stanislav Böhm and
Diana Antipova and
Josef Kuthan Methanediol Decomposition Mechanisms: A
Study Considering Various Ab Initio
Approaches . . . . . . . . . . . . . . . 47--55
A. K. Chandra and
V. Sreedhara Rao Nonperfect synchronization of
bond-forming and bond-rupturing
processes in the reaction H $+$ H$_2$
$\rightarrow$ H$_2$ $+$ H . . . . . . . 57--65
A. L. Tchougréeff Quantum Mechanical Models for
Organometallic Reactivity . . . . . . . 67--84
G. Dive and
D. Dehareng and
D. Peeters Proposition for the Acylation Mechanism
of Serine Proteases: A One-Step Process? 85--107
Fernando Bernardi and
Andrea Bottoni and
Rita Casadio and
Piero Fariselli and
Adelio Rigo An Ab Initio Study of the Dioxygen
Binding Site of Hemocyanin: A Comparison
Between CASSCF, CASPT2, and DFT
Approaches . . . . . . . . . . . . . . . 109--119
Anonymous Diskette Submission Instructions . . . . I
Brett I. Dunlap Accurate Density Functional Calculations
on Large Systems . . . . . . . . . . . . 123--132
James J. P. Stewart Application of Localized Molecular
Orbitals to the Solution of
Semiempirical Self-Consistent Field
Equations . . . . . . . . . . . . . . . 133--146
Christoph Van Wüllen On the use of common effective core
potentials in density functional
calculations. I. Test calculations on
transition-metal carbonyls . . . . . . . 147--152
Gérald Monard and
Michel Loos and
Vincent Théry and
Kristofor Baka and
Jean-Louis Rivail Hybrid Classical Quantum Force Field for
Modeling Very Large Molecules . . . . . 153--159
A. V. Soudackov and
A. L. Tchougréeff and
I. A. Misurkin Ground-state multiplicities and d-d
excitations of transition-metal
complexes by effective Hamiltonian
method . . . . . . . . . . . . . . . . . 161--173
G. M. Zhidomirov and
N. U. Zhanpeisov and
I. L. Zilberberg and
I. V. Yudanov On Some Ways of Modifying Semiempirical
Quantum Chemical Methods . . . . . . . . 175--184
G. Seifert and
D. Porezag and
Th. Frauenheim Calculations of Molecules, Clusters, and
Solids with a Simplified LCAO-DFT-LDA
Scheme . . . . . . . . . . . . . . . . . 185--192
Agnes Derecskei-Kovacs and
Dennis S. Marynick Nonempirical wave functions for very
large molecules. I. The PRDDO/M method 193--202
W. A. De Jong and
W. C. Nieuwpoort Relativity and the Chemistry of UF$_6$:
A Molecular Dirac--Hartree--Fock-CI
Study . . . . . . . . . . . . . . . . . 203--216
Anonymous Diskette Submission Instructions . . . . I
Lorenzo Pisani and
Laurent De Windt and
Enrico Clementi Comments on the Topic ``Computation of
Large Molecules'' . . . . . . . . . . . 219--240
Anna Maria Ferrari and
Gianfranco Pacchioni Size and Shape Dependence of the
Electrostatic Potential in Cluster
Models of the MgO (100) Surface . . . . 241--250
Georg Jansen and
François Colonna and
János G. Ángyán Mixed Quantum-Classical Calculations on
the Water Molecule in Liquid Phase:
Influence of a Polarizable Environment
on Electronic Properties . . . . . . . . 251--265
Jerome Devemy and
Marie-Madeleine Rohmer and
Marc Benard and
Rene Ernenwein Standard and Direct Methods in Ab Initio
Hartree--Fock Calculations: Application
to Polyoxometallates, Organometallic
Clusters, and Polypeptides . . . . . . . 267--281
Karl Jug Extension of Semiempirical Methods to
Simulation of Surfaces . . . . . . . . . 283--295
P. Reinhardt and
B. A. Heß and
M. Causá Electronic and Geometrical Structure of
Bulk Rutile Studied with Hartree--Fock
and Density Functional Methods . . . . . 297--306
Jean-Louis Calais Finite and Extended Systems . . . . . . 307--313
E. J. Weniger Nonlinear Sequence Transformations: A
Computational Tool for Quantum
Mechanical and Quantum Chemical
Calculations . . . . . . . . . . . . . . 319
Anonymous Diskette Submission Instructions . . . . I
Á. Nagy and
Robert G. Parr Information Entropy as a Measure of the
Quality of an Approximate Electronic
Wave Function . . . . . . . . . . . . . 323--327
J. Schirmer and
F. Mertins Size Consistency of an Algebraic
Propagator Approach . . . . . . . . . . 329--339
Philippe Durand and
Ivana Paidarová Convergence studies in the theory of
effective Hamiltonians . . . . . . . . . 341--350
Carsten P. Byrman and
Joop H. van Lenthe A Valence Bond Study of the Oxygen
Molecule . . . . . . . . . . . . . . . . 351--360
Miquel Sol\`a and
Jordi Mestres and
Josep M. Oliva and
Miquel Duran and
Ramon Carbó The Use of Ab Initio Quantum Molecular
Self-Similarity Measures to Analyze
Electronic Charge Density Distributions 361--372
Kleber C. Mundim and
Constantino Tsallis Geometry Optimization and Conformational
Analysis Through Generalized Simulated
Annealing . . . . . . . . . . . . . . . 373--381
M. Thiagarajan and
K. Iyakutti and
E. Palaniyandi and
M. Mahendran Electronic Structure of Al, P, S, and Cl
Impurities in Silicon . . . . . . . . . 383--388
Rita Kakkar and
Bhabani S. Padhi C$_3$ H$_4$: Theoretical study of
structures and stabilities of isomers 389--398
M. L. Senent Symmetry Properties of Inversion-Bending
Hamiltonian of Dimethyl-Amine . . . . . 399--406
Yoshito Shuto Quadratic Hyperpolarizabilities of
Nitro-Substituted Pseudo-Linear Dye
Molecules with Ethylenic and Azo Bridges 407--418
Patrick Azavant and
Albert Lichanot and
Michel Rerat and
Cesare Pisani A Quantum-Mechanical Calculation of the
Dynamic Structure Factors of Magnesium
Difluoride . . . . . . . . . . . . . . . 419--429
Anonymous Diskette Submission Instructions . . . . I
Gardo Garnet Blado Supersymmetric Treatment of a Particle
Subjected to a Ring-Shaped Potential . . 431--439
G. E. Rudin and
M. Gadella Resonant Branch Cuts in a Generalized
Friedrichs Model . . . . . . . . . . . . 441--451
D. \vSatkovskien\.e and
V. Gineityt\.e The application of the density matrix
method for the investigation of the
trans-effect of heteroatom in
$\sigma$-electron systems . . . . . . . 453--459
Yu. G. Khait and
A. S. Averyanov Theoretical study of the external
electric field effect on the HeH$_2$
(2$^1A\prime$) metastable state . . . . 461--469
K. Ro\'sciszewski Simple Empirical Formulas and Good
Quality Estimations for Electron
Correlation Energies of Molecules and
Molecular Clusters: First-Row Atom
Molecules . . . . . . . . . . . . . . . 471--485
Pavol Ba\vnacký and
Michal Svr\vcek and
Vojtech Szöcs Effect of Nonadiabaticity on the
Fermi-Edge Photoemission and Tunneling
Spectra of Superconductors . . . . . . . 487--496
E. B. Starikov Three-dimensional crystal orbital
calculations on mononucleotide
crystallohydrates. I. Sodium
mononucleotide crystallohydrates . . . . 497--515
Sven Larsson and
Lucia Rodriguez-Monge Conductivity in Polyacetylene. II. Ab
Initio and Tight-Binding Calculations of
Soliton Structure and Reorganization
Energy in Ordered and Disordered
Structures . . . . . . . . . . . . . . . 517--532
Siegmund Brandt and
Hans Dieter Dahmen and
H. Carlsen The Picture Book of Quantum Mechanics,
2nd ed . . . . . . . . . . . . . . . . . 533
M. P. Silverman and
E. Sjoqvist More than One Mystery: Explorations in
Quantum Interference . . . . . . . . . . 535
Anonymous Diskette Submission Instructions . . . . IX
Anonymous Volume Table of Contents . . . . . . . . I
C. J. Ballhausen Overture . . . . . . . . . . . . . . . . 539
Jean-Louis Calais Wavelets --- Something for Quantum
Chemistry? . . . . . . . . . . . . . . . 541--548
Per-Olov Löwdin Some Comments on the Properties of
Unitary Transformations on Linear Spaces
Having an Indefinite Metric and the
Connection with the Theory of Spin . . . 549--568
R. F. O'Connell Dissipative and Fluctuation Phenomena in
Quantum Mechanics with Applications . . 569--581
Yngve Öhrn and
Juan Oreiro and
Erik Deumens Bond Making and Bond Breaking in
Molecular Dynamics . . . . . . . . . . . 583--591
Stuart A. Rice and
Meishan Zhao New Approaches to a Classical Theory of
Unimolecular Reaction Rate . . . . . . . 593--635
C. R. Sarma and
M. A. H. Ahsan and
Sten Rettrup A Graphical Approach to Permutation
Group Representations for Many-Electron
Systems . . . . . . . . . . . . . . . . 637--643
Brian T. Sutcliffe The Development of the Idea of a
Chemical Bond . . . . . . . . . . . . . 645--655
R. Stephen Berry Many-dimensional potential surfaces:
What they imply and how to think about
them . . . . . . . . . . . . . . . . . . 657--670
F. Albert Cotton and
Xuejun Feng Electronic Structure and Metal-Metal
Interaction in Edge- and Face-Sharing
Bioctahedral Compounds of Molybdenum . . 671--680
Ross M. Dickson and
Tom Ziegler A Density Functional Study of the
Electronic Spectrum of Permanganate . . 681--687
Osvaldo Goscinski and
Lotten Hägg The Maximum Entropy Method and
Relaxation for Multiple Collisions
Involving Highly Charged Ions . . . . . 689--698
Elliott H. Lieb and
Bruno Nachtergaele Bond Alternation in Ring-Shaped
Molecules: The Stability of the Peierls
Instability . . . . . . . . . . . . . . 699--706
Joel F. Liebman and
Per N. Skancke Evaluation of Strain in Heterosiliranes:
Systematics, Surprises, and Problems . . 707--715
Michael Springborg Transfer Matrices, Band Structures, and
Localized Orbitals in
Quasi-One-Dimensional Systems . . . . . 717--731
Anonymous Volume Title Page . . . . . . . . . . . 733
Anonymous Diskette Submission Instructions . . . . I
Antonios G. Koures and
Frank E. Harris Improved Correlation Energy Functional 3--6
A. V. Stepanov and
V. L. Tavgin Development of the Activation Process
Model: Compensation Effect . . . . . . . 7--14
Zhi He and
Dieter Cremer Sixth-order many-body perturbation
theory. I. Basic theory and derivation
of the energy formula . . . . . . . . . 15--29
Zhi He and
Dieter Cremer Sixth-order many-body perturbation
theory. II. Implementation and
application . . . . . . . . . . . . . . 31--55
Zhi He and
Dieter Cremer Sixth-order many-body perturbation
theory. III. Correlation energies of
size-extensive MP6 methods . . . . . . . 57--69
Zhi He and
Dieter Cremer Sixth-order many-body perturbation
theory. IV. Improvement of the
Mòller--Plesset correlation energy series
by using Padé, Feenberg, and other
approximations up to sixth order . . . . 71--95
Anonymous Diskette Submission Instructions . . . . I
Honggang Zhao and
Yin Wang Calculation of the Coefficients of the
Characteristic Polynomial from Its
Subgraphs . . . . . . . . . . . . . . . 97--102
David M. Bishop and
Janusz Pipin High-Order Multipolar
Hyperpolarizabilities with Imaginary
Frequency for H and He . . . . . . . . . 103--108
S. Adhikari and
P. Dutta and
S. P. Bhattacharyya Applications of a Local Grid Method for
Modeling Chemical Dynamics at a
Mean-Field Level . . . . . . . . . . . . 109--117
G. Corongiu and
D. Estrin and
G. Murgia and
L. Paglieri and
L. Pisani and
G. Suzzi Valli and
J. D. Watts and
E. Clementi Revisiting the potential energy surface
for [H$_3$N $\cdots$ HCl]: An ab initio
and density functional theory
investigation . . . . . . . . . . . . . 119--134
Jonathan D. Wright and
Christopher A. Reynolds Energetics of Reactions Involving
Radical Species in Solution: Calculation
of Relative Electrode Potentials for
Nitroimidazoles Using Density Functional
and Continuum Methods . . . . . . . . . 135--145
Sambhu N. Datta and
Buddhadeb Mallik Transport of Excitation Energy in a
Three-Dimensional Doped Molecular
Crystal. IV. Fourth-Order Propagation,
Exciton Clothing, and Exciton Diffusion 147--165
John O. Morley A Theoretical Analysis of the Structure
and Electronic Properties of
2-Nitrophenylcyanate and
2-Nitrophenylthiocyanate . . . . . . . . 167--172
Anonymous Diskette Submission Instructions . . . . I
Shi-Jun Zhong and
Yin-Gui Wang and
Qian-Er Zhang Real Irreducible Tensorial Sets . . . . 173--182
H. Ta\cseli and
R. Eid Eigenvalues of the Two-Dimensional
Schrödinger Equation with Nonseparable
Potentials . . . . . . . . . . . . . . . 183--201
Ruiqin Zhang Improved Scheme to Solve the Atomic
Schrödinger Equation in Hyperspherical
Coordinates . . . . . . . . . . . . . . 203--207
Kazuhiro Ishida ACE Algorithm for the Rapid Evaluation
of the Electron-Repulsion Integral over
Gaussian-Type Orbitals . . . . . . . . . 209--218
K. Bhattacharyya and
R. K. Pathak Degeneracy in One Dimension: Role of
Singular Potentials . . . . . . . . . . 219--226
Giuseppe Buemi Conformational Analysis and Rotation
Barriers of 2-Aminoethanethiol and
2-Aminoethanol: An Ab Initio Study . . . 227--237
K. Jankowski and
P. Malinowski Application of the valence-universal
coupled-cluster method based on various
model spaces. II. Nonstandard solutions
for Be . . . . . . . . . . . . . . . . . 239--249
G. P. Das and
A. T. Yeates Transport of solitons in
trans-polyacetylene . . . . . . . . . . 251--257
J. H. Seminario and
P. Politzer and
S. B. Trickey Modern Density Functional Theory --- A
Tool for Chemistry, Vol 2 in the series
``Theoretical and Computational
Chemistry'' . . . . . . . . . . . . . . 259
Anonymous Diskette Submission Instructions . . . . I
Marius Schmidt and
Fritz Parak and
Giorgina Corongiu Density Distributions in the Water Shell
of Myoglobin . . . . . . . . . . . . . . 263--269
K. Blumhagen and
I. Muegge and
E. W. Knapp Diffusion of Two Different Water Models
and Thermal Conductivity in a
Protein-Water System . . . . . . . . . . 271--279
Bernard Alpert and
Véronique Le Tilly and
Serge Pin and
Olivier Sire and
Christian Zentz Do the Hemeproteins Behave as a
Dissipative Structure? . . . . . . . . . 281--289
David Fushman and
Rüdiger Weisemann and
Harald Thüring and
Oliver Ohlenschläger and
Heinz Rüterjans Backbone Dynamics of Proteins Studied by
Two-Dimensional Heteronuclear NMR
Spectroscopy and Molecular Dynamics
Simulations . . . . . . . . . . . . . . 291--300
H. Gilch and
R. Schweitzer-Stenner and
W. Dreybrodt and
M. Leone and
A. Cupane and
L. Cordone Conformational Substates of the
Fe$_2^+$-His F$_8$ Linkage in
Deoxymyoglobin and Hemoglobin Probed in
Parallel by the Raman Band of the Fe-His
Stretching Vibration and the
Near-Infrared Absorption Band III . . . 301--313
Lorna J. Smith and
Christopher M. Dobson NMR and Protein Dynamics . . . . . . . . 315--332
Nad\`ege Jamin and
Véronique Le Tilly and
Loussinee Zargarian and
Anne Bostad and
Iris Besançon-Yoshpe and
Pierre-Noël Lirsac and
Odd S. Gabrielsen and
Flavio Toma Preliminary Investigation of the
Interaction Between the R2R3 DNA Binding
Domain of the Oncoprotein c-Myb and DNA
Fragments . . . . . . . . . . . . . . . 333--341
Giuseppe Saba and
Mariano Casu and
Adolfo Lai Application of quadrupolar
$^{131}$Xe-NMR relaxation to the study
of macromolecular systems . . . . . . . 343--348
Anonymous Diskette Submission Instructions . . . . I
Fabio E. Penotti Generalization of the
Optimized-Basis-Set Multi-Configuration
Spin-Coupled Method for the Ab Initio
Calculation of Atomic and Molecular
Electronic Wave Functions . . . . . . . 349--378
Zbigniew Zimpel and
Paul G. Mezey A Topological Analysis of Molecular
Shape and Structure . . . . . . . . . . 379--390
Loudon Campbell and
F. A. Matsen The Ising Free-Energy Functional . . . . 391--400
John O. Morley Calculation of the Frequency-Dependent
Hyperpolarizability of Donor-Acceptor
Azabutadienes . . . . . . . . . . . . . 401--407
Jean-François Gal and
Ilmar Koppel and
Riho Kurg and
Pierre-Charles Maria PM3 Semiempirical Calculations of
Lithium-Cation and Proton Affinities for
XYZPO and XYSO$_2$ Compounds . . . . . . 409--420
Song Ye and
Shushan Dai Ab initio study on the reaction of Y$^+$
+ NH$_3\rightarrow$Y$^+$ NH + H$_2$ . . 421--426
Anonymous Diskette Submission Instructions . . . . VII
Anonymous Volume Table of Contents . . . . . . . . I
Robert Bergström and
Sten Lunell and
Leif A. Eriksson Comparative Study of DFT Methods Applied
to Small Titanium/Oxygen Compounds . . . 427--443
Joel M. Cohen and
David Z. Goodson Unified Approach to Molecular Structure
and Molecular Vibrations . . . . . . . . 445--456
H. Kawabe and
H. Nagao and
K. Nishikawa Path Integral Formulation for
Many-Electron System . . . . . . . . . . 457--469
A. I. Panin and
K. V. Simon Configuration Interaction Spaces with
Arbitrary Restrictions on Orbital
Occupancies . . . . . . . . . . . . . . 471--475
T. E. Simos and
G. Tougelidis A Variable-Step Algorithm for Computing
Eigenvalues of the Radial Schrödinger
Equation . . . . . . . . . . . . . . . . 477--485
Yu-Nung Su and
Ming-Sung Tsai and
San-Yan Chu H$^+$, Li$^+$, and Na$^+$ Affinity Study
of N$_2$, P$_2$, and Their Isoelectronic
Species . . . . . . . . . . . . . . . . 487--493
Branko S. Jursic and
Robin M. Martin Calculation of Bond Dissociation
Energies for Oxygen Containing Molecules
by Ab Initio and Density Functional
Theory Methods . . . . . . . . . . . . . 495--501
F. Iachello and
R. D. Levine and
J. Linderberg Algebraic Theory of Molecules . . . . . 503
R. J. Gdanitz and
R. Rohse A Formulation of Multiple-Reference CI
with Terms Linear in the Interelectronic
Distances. II. An Alternative Ansatz . . 505
Anonymous Volume Title Page . . . . . . . . . . . 507
Anonymous Diskette Submission Instructions . . . . I
D. Cook and
B. T. Sutcliffe Roy McWeeny . . . . . . . . . . . . . . 1
Roy McWeeny Inside Story --- Some Scientific
Reminiscences . . . . . . . . . . . . . 3--19
Harjinder Singh and
N. Sukumar and
B. M. Deb ``Atom'' as a Complex System: One- and
Two-Dimensional Cellular Automata
Simulations . . . . . . . . . . . . . . 21--28
V. G. Zakrzewski and
J. V. Ortiz and
Jeffrey A. Nichols and
Dodi Heryadi and
Danny L. Yeager and
Joseph T. Golab Comparison of Perturbative and
Multiconfigurational Electron Propagator
Methods . . . . . . . . . . . . . . . . 29--36
Norman Anderson and
Brian T. Sutcliffe The Nuclear Motion Hamiltonian for a
Tetratomic Molecule Considered as a
Combination of an Atom and a Triatom . . 37--46
S. Wilson Distributed Basis Sets of $s$-Type
Gaussian Functions for Molecular
Electronic Structure Calculations:
Applications of the Gaussian Cell Model
to One-Electron Polycentric Linear
Molecular Systems . . . . . . . . . . . 47--57
P. E. John and
R. B. Mallion Calculating the Number of Spanning Trees
in a Labeled Planar Molecular Graph
Whose Inner Dual is a Tree . . . . . . . 59--66
A. T. Amos Bond Properties Using a Modern Version
of the Drude Model . . . . . . . . . . . 67--74
Robert Ponec and
Karl Jug Population Analysis of Pair Densities: A
New Way of Visualization of Molecular
Structure . . . . . . . . . . . . . . . 75--82
S. Huzinaga The Ab Initio Model Potential Method and
the Optimized Orbitals for the
Multiconfiguration Self-Consistent-Field
-- Configuration Interaction Approach 83--90
Sten Rettrup and
Ruben Pauncz Representations of the Symmetric Group
Generated by Projected Spin Functions: A
Graphical Approach . . . . . . . . . . . 91--98
D. Rees and
G. G. Hall Localized Functions on a Sphere . . . . 99--108
David A. Micha Time-Evolution of Multiconfiguration
Density Functions Driven by Nuclear
Motions . . . . . . . . . . . . . . . . 109--118
Cleanthes A. Nicolaides The State-Specific Approach to the
Solution of Problems of Electronic
Structure and Dynamics Involving Excited
States . . . . . . . . . . . . . . . . . 119--129
C. Valdemoro Contracting and Calculating Traces Over
the $N$-Electron Space: Two Powerful
Tools for Obtaining Averages . . . . . . 131--139
Giuseppe Del Re Charge Transfer Between a Molecule and
an Infinite Electron Reservoir in the MO
Scheme . . . . . . . . . . . . . . . . . 141--146
C. R. Sarma and
M. A. H. Ahsan Electron Correlation Studies: Rumer
Basis Approach . . . . . . . . . . . . . 147--156
E. Gianinetti and
M. Raimondi and
E. Tornaghi Modification of the Roothaan Equations
to Exclude BSSE from Molecular
Interaction Calculations . . . . . . . . 157--166
Renzo Cimiraglia Many-body multireference Mòller--Plesset
and Epstein--Nesbet perturbation theory:
Fast evaluation of second-order energy
contributions . . . . . . . . . . . . . 167--171
Carol A. Baxter and
David B. Cook Molecular Fragments and the Hybrid Basis 173--183
Jacek Karwowski and
Dorota Bielínska-Wa\.z and
Jacek Jurkowski Eigenvalues of Model Hamiltonian
Matrices from Spectral Density
Distribution Moments: The Heisenberg
Spin Hamiltonian . . . . . . . . . . . . 185--193
G. Berthier and
M. Defranceschi and
G. Tsoucaris Note on Origin-Shift Invariants and
Phase Constraints for Momentum Space
Wave Functions . . . . . . . . . . . . . 195--199
John Avery and
Tom Bòrsen Hansen A Momentum-Space Picture of the Chemical
Bond . . . . . . . . . . . . . . . . . . 201--211
R. D. Poshusta and
D. B. Kinghorn Density Matrices for Correlated
Gaussians: Helium and Dipositronium . . 213--224
M. Raimondi and
M. Sironi and
J. Gerratt and
D. L. Cooper Optimized Spin-Coupled Virtual Orbitals 225--233
Werner Kutzelnigg and
Stefan Vogtner Extremal Electron Pairs . . . . . . . . 235--248
Paolo Lazzeretti and
Riccardo Zanasi Molecular Magnetic Properties via Formal
Annihilation of Paramagnetic
Contribution to Electronic Current
Density . . . . . . . . . . . . . . . . 249--259
Atri Mukhopadhyay On a General System-Partitioning in the
Many-Electron Correlation Problem . . . 261--271
William H. Adams On the Limits of Validity of the
Symmetrized Rayleigh--Schrödinger
Perturbation Theory . . . . . . . . . . 273--285
Masataka Nagaoka and
Naoto Yoshida and
Tokio Yamabe On the Equivalence Between the
Microscopic Frictional Theory and
Transition-State Theory . . . . . . . . 287--295
R. Cammi and
J. Tomasi Time-Dependent Variational Principle for
Nonlinear Hamiltonians and Its
Application to Molecules in the Liquid
Phase . . . . . . . . . . . . . . . . . 297--306
N. H. March Momentum and Position Space Densities in
Many-Electron Systems . . . . . . . . . 307--320
P. L. Nordio and
A. Polimeno Classical Description of Activated
Conformational Processes in Molecular
Systems Coupled to Solvent Degrees of
Freedom . . . . . . . . . . . . . . . . 321--329
Eugene S. Kryachko Lagrangian many-electron molecular
dynamics --- A modern tool for attacking
the chemical bond: The physics behind
the equations . . . . . . . . . . . . . 331--346
R. Chaudhuri and
B. Datta and
K. Das and
D. Mukherjee A Spin-Adapted Coupled-Cluster Based
Linear Response Theory for Double
Ionization Potentials . . . . . . . . . 347--358
S. L. Altmann Clifford Algebra, Symmetries, and
Vectors . . . . . . . . . . . . . . . . 359--372
R. F. W. Bader and
T. A. Keith Use of Electron Charge and Current
Distributions in the Determination of
Atomic Contributions to Magnetic
Properties . . . . . . . . . . . . . . . 373--379
Aparna Chakrabarti and
S. Ramasesha Properties of the Low-Lying Electronic
States of Phenanthrene: Exact PPP
Results . . . . . . . . . . . . . . . . 381--391
Terence P. Cunningham and
David L. Cooper and
Joseph Gerratt and
Peter B. Karadakov and
Mario Raimondi Chemical Bonding in Oxohalides of
Hypercoordinate Nitrogen and Phosphorus 393--400
Hiroshi Fujimoto and
Ken Sakata and
Kenichi Fukui Transient Bonds and Chemical Reactivity
of Molecules . . . . . . . . . . . . . . 401--408
I. Cacelli and
R. Moccia Differential Photoionization Cross
Section Calculations for HI Using the
Random-Phase Approximation with $L^2$
Basis Functions . . . . . . . . . . . . 409--419
Robert C. Morrison and
Wei Tong and
Orville W. Day Jr. Chemical Bonding in the Hydrogen
Molecule . . . . . . . . . . . . . . . . 421--431
Clarissa O. Da Silva and
Fábio Eduardo C. Teixeira and
José André T. Azevedo and
Edilson C. Da Silva and
Marco Antonio Chaer Nascimento Theoretical Characterization of the
Ground State of the Alkaline-Earth
Monocarbides: Ordering of the Two
Lower-Lying States of the BeC, MgC, and
CaC Molecules . . . . . . . . . . . . . 433--438
Hartmut Schmider and
Jens Peder Dahl Nodal Structure of the Electronic Wigner
Function of Many-Electron Atoms and
Molecules . . . . . . . . . . . . . . . 439--452
I. Ròeggen and
J. Almlöf Interatomic potential for the
$X^1\Sigma^+_g$ state of Be$_2$ . . . . 453--466
Riccardo Tarroni and
Paolo Palmieri and
Pavel Rosmus On the Lowest Electronic States of the
C$_2$F Radical . . . . . . . . . . . . . 467--473
Ugo T. Lamanna and
Nicola Durante and
Carla Guidotti and
Giovanni P. Arrighini Generalized Oscillator Strengths of
Polyatomic Molecules. II. NH$_3$ . . . . 475--486
Micha\l Jaszu\'nski and
Antonio Rizzo MCSCF Calculation of the
Frequency-Dependent Hyperpolarizability
of the Lithium Atom . . . . . . . . . . 487--492
Yves G. Smeyers and
A. González-Guerra and
J. Martín-González and
P. Fernández-Serra A Study of the Molecular Orbital
Localization into an Extended
Hartree--Fock Approach: Application to
the BeH$_2$ Ground State . . . . . . . . 493--504
Michael J. Bearpark and
Fernando Bernardi and
Massimo Olivucci and
Michael A. Robb Potential Energy Surfaces of
Pseudoaromatic Molecules: An MMVB and
CASSCF Study of Pentalene . . . . . . . 505--512
Xiangzhu Li and
Josef Paldus Bond Length Alternation in Cyclic
Polyenes. VII. Valence Bond Theory
Approach . . . . . . . . . . . . . . . . 513--527
W. T. Raynes and
M. Nightingale Calculation of $^{13}$C shielding of the
isotopomers CH$_3$Cl, CH$_2$DCl,
CHD$_2$Cl, and CD$_3$Cl . . . . . . . . 529--534
Pratim K. Chattaraj and
Swapan K. Ghosh and
Shubin Liu and
Robert G. Parr Exchange-Correlation Potential and
Excited-State Density Functional Theory 535--543
Peter B. Karadakov and
Joseph Gerratt and
David L. Cooper and
Mario Raimondi and
Maurizio Sironi Modern Valence-Bond Description of the
Electronic Structure of
Benzocyclobutadiene . . . . . . . . . . 545--552
Richard D. Harcourt Increased-Valence Structures and
Hypervalent Molecules . . . . . . . . . 553--566
Tor Dahl and
Per N. Skancke Structural Aspects of a Possible
Transannular Interaction in Silatranes
and Azasilatranes: An Ab Initio Study 567--578
Peter T. Measures and
Neil L. Allan and
David L. Cooper Momentum-space electron densities ---
localized orbitals in hydrocarbons,
boranes, and transition metal complexes 579--592
F. A. Gianturco and
M. P. De Lara-Castells Stability and Structure of Rare-Gas
Ionic Clusters Using Density Functional
Methods: A Study of Helium Clusters . . 593--608
Erich Steiner and
Patrick W. Fowler Ring Currents in Aromatic Hydrocarbons 609--617
Luis Seijo and
Zoila Barandiarán Applications of the Group-Function
Theory to the Field of Materials Science 617--636
Anonymous Diskette Submission Instructions . . . . I
I. I. Guseinov and
Aslan \.Ili\textperiodcenteredk and
S. I. Allahverdiyev On the Evaluation of Overlap Integrals
with the Same Screening Parameters of
Slater-Type Orbitals Using Binomial
Coefficients . . . . . . . . . . . . . . 637--640
H. Ta\cseli Accurate Lower and Upper Bounds of the
Energy Spectrum for the Asymmetrical
Two-Well Potentials . . . . . . . . . . 641--648
Stanislav Böhm and
Diana Antipova and
Josef Kuthan A Study of Methanetriol Decomposition
Mechanisms . . . . . . . . . . . . . . . 649--655
C. Tavard and
B. Najjari Importance of Angular and Radial
Electron Correlations in First Born
(e,2e) Spectroscopies of Heliumlike
Targets . . . . . . . . . . . . . . . . 657--665
P. Cassam-Chena\"\i and
S. K. Wolff and
G. S. Chandler and
B. N. Figgis Ensemble-representable densities for
atoms and molecules. II. Application to
CoCl$_4^{2-}$ . . . . . . . . . . . . . 667--680
P. C. Chen Absorption Maxima Study of Chromophores
of Indigoid Dyes . . . . . . . . . . . . 681--687
Marcus V. Mesquita and
Áurea R. Vasconcellos and
Roberto Luzzi Near Dissipationless Coherent
Excitations in Biosystems . . . . . . . 689--697
C. Gopi Mohan and
Anil Kumar and
P. C. Mishra An Optimized Approach to Compute
Hybridization Displacement Charge and a
Study of Its Effects on Electrostatic
Potentials of Some Biologically
Important Molecules . . . . . . . . . . 699--708
E. Lippert and
J. D. Macomber and
L. J. Dunne Dynamics During Spectroscopic
Transitions-Basic Concepts . . . . . . . 709
D. A. Micha \em Statistical Mechanics and
Thermodynamics, Claude Garrod . . . . . 711
M. A. El-Sayed and
I. Tanaka and
Y. Molin and
J. L. Krause Ultrafast Processes in Chemistry and
Photobiology . . . . . . . . . . . . . . 713
Anonymous Diskette Submission Instructions . . . . I--I
V. Gineityte An Alternative Way of Solving Secular
Equations for the Hamiltonian Matrices
of Regular Quasi-One-Dimensional Systems 717--729
Jun Maki and
Hiroya Yamagishi and
Takeshi Noro and
Fukashi Sasaki and
Yuicihi Yamamoto New ``Localized Orbitals'' Appropriate
for Post-Hartree--Fock Calculations . . 731--742
V. Gineityte Secular Polynomials for Chemical Graphs
of Alkanes in Terms of Atoms and Bonds
and Their Spectral Properties . . . . . 743--752
Georg Schreckenbach and
Tom Ziegler The Calculation of NMR Shielding Tensors
Based on Density Functional Theory and
the Frozen-Core Approximation . . . . . 753--766
Maria Alfredsson and
Lars Ojamäe and
K. G. Hermansson A Comparison of Hartree--Fock, MP2, and
DFT Results for the HCN Dimer and
Crystal . . . . . . . . . . . . . . . . 767--778
Thomas R. Cundari and
Scot Curtiss Substituent Effects on Methane
Activation and Elimination by
High-Valent Zr Complexes . . . . . . . . 779--788
H. O. Karlsson \em Frontiers of Chemical Dynamics.
Edited by E. Yurtsever . . . . . . . . . 789
R. Bergström \em Quantum Mechanical Electronic
Structure Calculations with Chemical
Accuracy. Edited by S. R. Langhoff . . . 791
Anonymous Diskette Submission Instructions . . . . I--I
David B. Cook Virtual Orbitals . . . . . . . . . . . . 793--801
Stuart M. Rothstein Valence Energy in Variational Monte
Carlo: CuH Dissociation Energy . . . . . 803--808
Roberto Nada and
John B. Nicholas and
Maureen I. McCarthy and
Anthony C. Hess Basis Sets for Ab Initio Periodic
Hartree--Fock Studies of
Zeolite/Adsorbate Interactions: He, Ne,
and Ar in Silica Sodalite . . . . . . . 809--820
Márcio H. F. Bettega and
Alexandra P. P. Natalense and
Marco A. P. Lima and
Luiz G. Ferreira Note on the Generation of Gaussian Bases
for Pseudopotential Calculations . . . . 821--824
Jayanta Sarkar and
Asok K. Mukherjee Factorization of Interaction Graphs with
$n$-fold Symmetry: Some Applications in
PPP Calculation and Molecular
Vibrational Analysis . . . . . . . . . . 825--832
Shi-Jun Zhong and
Yin-Gui Wang and
Qian-Er Zhang Symmetry Reduction of the Matrix
Elements of a Two-Particle Operator . . 833--841
Andrei V. Scherbinin and
Vladimir I. Pupyshev and
Nikolai F. Stepanov On the use of multipole expansion of the
Coulomb potential in quantum chemistry 843--852
Wei-Xing Xu Parallel Electron Correlation Effect and
Fermi Hole Structure . . . . . . . . . . 853--857
Matthias Mann and
Jürgen Fabian Ab Initio MO Calculations on
1,2-Dithietes and Valence Isomers . . . 859--874
M. Kohout and
A. Savin Atomic Shell Structure and Electron
Numbers . . . . . . . . . . . . . . . . 875--882
Alain Cartier and
Marilia T. C. Martins-Costa and
Daniel Rinaldi Computation of Electronic Molecular
Polarizabilities by a Variational Method
at the CISD Level . . . . . . . . . . . 883--895
Jian-Yun Fang and
Colin Thomson Hydrogen-bonding effects, electrostatic
potential, and the antitumor activity of
flavone acetic acid and related
compounds. II. Ab initio studies on the
second stable conformations . . . . . . 897--909
N. Vancampenhout and
G. Dive and
D. Dehareng Energetic and Conformational Study of
Four Benzylimidazole Compounds with
$\alpha 2$ Agonist Profile: The
Mivazerol and Three Methylated
Derivatives . . . . . . . . . . . . . . 911--930
A. Baeten and
F. De Proft and
P. Geerlings Proton Affinity of Amino Acids: Their
Interpretation with Density Functional
Theory-Based Descriptors . . . . . . . . 931--939
E. Deumens Quaternionic Quantum Mechanics and
Quantum Fields. By Stephen L. Adler . . 941
Xiaofeng Guo and
M. Randi\'c and
D. J. Klein Analytical Expressions for the Count of
LM-Conjugated Circuits of Benzenoid
Hydrocarbons . . . . . . . . . . . . . . 943--958
Bruce E. Sagan and
Yeong-Nan Yeh and
Ping Zhang The Wiener Polynomial of a Graph . . . . 959--969
J. Planelles and
C. Zicovich-Wilson and
W. Jaskólski and
A. Corma Semiempirical Hamiltonians for Spatially
Confined $\pi$-Electron Systems . . . . 971--981
Britt Friis-Jensen and
Sten Rettrup Spin-free approach for evaluation of
electronic matrix elements using
character operators of ${\cal {L}_N}$ 983--991
F. Rajadell and
J. Planelles and
W. Jaskólski and
C. Zicovich-Wilson Selection of Basis Sets for Atoms and
Molecules in Cavities . . . . . . . . . 993--999
W. Ungier and
M. Suffczýnski A Simple Method of Treating Integrals
Containing Hylleraas--Ore Molecular
Functions . . . . . . . . . . . . . . . 1001--1005
Andrzej Nowek and
Jerzy Leszczýnski Post-Hartree--Fock and DFT level studies
on the Cl$_2$ CO \ldots Cl$_2$ complex:
Accurate molecular parameters, harmonic
vibrational frequencies, and interaction
energies . . . . . . . . . . . . . . . . 1007--1013
Anibal Sierraalta and
Fernando Ruette The Laplacian of the Electronic Density
at the Valence-Shell Charge
Concentration (VSCC): A Comparative
Study of Effective Core Potential and
Full-Electron Calculations in Mo
Compounds. II . . . . . . . . . . . . . 1015--1026
J. Wasilewski and
S. Zelek and
Ma\lgorzata Wierzbowska Modifications of Virtual Orbitals in the
Limited CI Calculations for
Electron-Rich Molecules . . . . . . . . 1027--1036
Fu-Jiang Ding and
Liang-Fu Zhang Gauche Effect and PM3 Calculation of
Open-Chain Polyphosphorus Hydrides . . . 1037--1044
S. N. Datta and
D. Tandon and
B. Mallik Transfer of Excitation Energy in a
Three-Dimensional-Doped Molecular
Crystal. V. Self-Consistency of the
Temporal Processes Involved in Energy
Transfer in Photosynthetic Units . . . . 1045--1055
Li Ming Role of the Oxygen Content in
TlBa$_{1.2}$La$_{0.8}$CuO$_{5+\delta}$
Superconductors . . . . . . . . . . . . 1057--1064
Alexandru T. Balaban and
Douglas J. Klein and
William A. Seitz Holes in Diamond or Carbon Nitride
Lattices . . . . . . . . . . . . . . . . 1065--1068
Carlos M. R. De Sant'anna and
Ricardo Bicca De Alencastro and
Carlos A. M. Fraga and
Eliezer J. Barreiro and
Joaquim Delphino Da Motta Neto Molecular Modeling on
Platelet-Activating Factor (PAF) and New
Proposed PAF Antagonists . . . . . . . . 1069--1080
Hideo Nakajima and
Osamu Kikuchi Analysis of Electrostatic and
Hydrophobic Complementarities Between
Chymotrypsin and Avian Ovomucoid Third
Domains Using Molecular Electrostatic
Potential: Effect of Residue
Replacements . . . . . . . . . . . . . . 1081--1091
Anonymous Diskette Submission Instructions . . . . XIII--XIII
Anonymous Volume Table of Contents . . . . . . . . I--I
M. Field and
J. Gao Report for the Joint CECAM-NSF Planning
Meeting . . . . . . . . . . . . . . . . 1093
Toshiaki Matsubara and
Stefan Sieber and
Keiji Morokuma A Test of the New ``Integrated MO $+$
MM'' (IMOMM) Method for the
Conformational Energy of Ethane and
$n$-Butane . . . . . . . . . . . . . . . 1101--1109
Piet Th. Van Duijnen and
Alex H. de Vries Direct Reaction Field Force Field: A
Consistent Way to Connect and Combine
Quantum-Chemical and Classical
Descriptions of Molecules . . . . . . . 1111--1132
Mark A. Thompson Molecular dynamics study of a new
rigidified 18-crown-6 derivative using a
QM/MM method . . . . . . . . . . . . . . 1133--1141
P. Grochowski and
B. Lesyng and
P. Bala and
J. A. McCammon Density Functional Based Parametrization
of a Valence Bond Method and Its
Applications in Quantum-Classical
Molecular Dynamics Simulations of
Enzymatic Reactions . . . . . . . . . . 1143--1164
Roberto Cammi and
Maurizio Cossi and
Benedetta Mennucci and
Christian Silvio Pomelli and
Jacopo Tomasi Energy and Energy Derivatives for
Molecular Solutes: Perspectives of
Application to Hybrid Quantum and
Molecular Methods . . . . . . . . . . . 1165--1178
Modesto Orozco and
J. M. López and
C. Colomines and
C. Alhambra and
M. A. Busquets and
F. J. Luque Theoretical Representation of Solvation
in Biochemical Systems: From Discrete
Solute-Solvent Interactions to Bulk
Solvation . . . . . . . . . . . . . . . 1179--1187
Kirsten P. Eurenius and
David C. Chatfield and
Bernard R. Brooks and
Milan Hodoscek Enzyme Mechanisms with Hybrid Quantum
and Molecular Mechanical Potentials. I.
Theoretical Considerations . . . . . . . 1189--1200
Anonymous Volume Title Page . . . . . . . . . . . 1201
T. Levitina and
E. J. Brändas Partial Waves in the Nonspherical Case 5
H. Kawabe and
H. Nagao and
K. Nishikawa Path Integral Monte Carlo Method for Ab
Initio Calculation . . . . . . . . . . . 11
M. J. Hagmann Efficient Numerical Method for Finding
the Initial Response of Quantum
Processes to Changes in the Potential 19
V. J. Zakrzewski and
O. Dolgounitcheva and
J. V. Ortiz Direct Algorithm for the Random-Phase
Approximation . . . . . . . . . . . . . 29
L. Rincon Computation of Curve-Crossing Diagrams
by Approximate Valence Bond Method . . . 37
H. W. Jones and
J. L. Jain Evaluation of the Alpha-Function for
Large Parameter Values . . . . . . . . . 45
H. Nagao and
K. Kodama and
Y. Shigeta and
N. Nishikawa Nonadiabatic Treatment of Molecular
Systems by the Wavepackets Method . . . 49
J. M. Seminario Calculation of Intramolecular Force
Fields from Second-Derivative Tensors 59
W. H. Adams Intermolecular Perturbation Theory:
Renormalized Interaction Energies . . . 67
H. Nagao and
M. Nakano and
S. Yamanaka and
S. Yamada Many-Electron-Wavepackets Method . . . . 79
M. Nagaoka Stochastic Path-Integral Method for
Chemical Reaction Dynamics: Application
to the Full 3D H$_3$ System . . . . . . 91
V. G. Koures and
F. E. Harris Sinc Collocation in Quantum Chemistry:
Solving the Planar Coulomb Schrödinger
Equation . . . . . . . . . . . . . . . . 99
S. Ten-No and
S. Iwata On Approximating Electron Repulsion
Integrals with Linear Combination of
Atomic-Electron Distributions . . . . . 107
W. Wenzel and
M. M. Steiner and
K. G. Wilson Multireference Basis-Set Reduction . . . 113
A. Broo Basis Set and Correlation Effects on
Geometry of Octahedral Second-Row
Transition-Metal Complexes . . . . . . . 119
J. C. Boettger Gaussian Fitting Function Basis Sets for
Crystalline Silicon: Bond-Centered
$s$-Type vs. Site-Centered $f$-Type . . 133
J. M. Seminario and
P. Politzer and
H. J. M. Soscun and
A. G. Zacarias Reaction Energetics of Tetrahedrane and
Other Hydrocarbons: Ab Initio and
Density Functional Treatments . . . . . 139
P. Ziesche Attempts Toward a Pair Density
Functional Theory . . . . . . . . . . . 149
O. V. Gritsenko and
R. Van Leeuwen and
E. J. Baerends On the Optimal Mixing of the Exchange
Energy and the Electron-Electron
Interaction Part of the
Exchange-Correlation Energy . . . . . . 163
L. Schulz and
H. Chojnacki Resemblance Analysis of Molecular
Systems on the Grounds of DFT-Evaluated
Parameters. Platinum Complexes and Their
Anticancer Activity . . . . . . . . . . 173
M. Peterslika and
E. K. U. Gross Spin-Multiplet Energies from
Time-Dependent Density Functional Theory 181
S. Ivanov Simple Modification of the
Lee--Yang--Parr Correlation Functional
to Satisfy Exact Nonuniform Scaling
Requirements . . . . . . . . . . . . . . 191
H. Boegel and
S. Tobisch DFT Calculations of Alternative
Structures in the Allyl-Nickel Catalyzed
Polymerization of Butadiene . . . . . . 197
A. Zacarias and
M. Castro Density Functional Study of Fe$_2$-N$_2$ 207
R. M. Sosa and
P. Gardiol Electronic Structure and Properties of
MCO and M$_5$CO Carbonyls (M $=$ Fe, Ni,
Cu) by Density Functional Methods . . . 217
O. Heinonen and
M. I. Lubin and
M. D. Johnson Ensemble Density Functional Theory for
Inhomogeneous Fractional Quantum Hall
Systems . . . . . . . . . . . . . . . . 231
A. G. Eguiluz Linear Response and Quasiparticle
Calculations as Probes of the Kohn--Sham
Eigenvalues in Metals . . . . . . . . . 245
H. F. M. DaCosta and
D. A. Micha and
K. Runge Intensity and Polarization of Light
Emitted in Slow Ion-Atom Collisions . . 257
H. Guo and
L. Liu Hybrid Quantum/Classical Studies of
Photodissociation and Recombination of
I$_2$(A) in Rare Gas Matrices: A Linear
Chain Model . . . . . . . . . . . . . . 267
L. Flamant and
J. G. Fripiat and
J. Delhalle Fourier Space for Accurate Ab Initio RHF
Band Structure Calculations on Chainlike
Systems . . . . . . . . . . . . . . . . 275
G. P. Das and
A. T. Yeates and
D. S. Dudis Iodine-Doped Transpolyacetylene . . . . 287
M. Deleuze and
J. Delhalle Theoretical Study of the X-ray
Photoionization Spectra of
Polycycloalkanes . . . . . . . . . . . . 293
G. A. Arteca Molecular Shape Transitions in Grafted
Polymers Under Geometrical Confinement 303
L. G. Gorb and
J.-L. Rivail and
V. Thery and
D. Rinaldi Modification of the Local
Self-Consistent Field Method for
Modeling Surface Reactivity of Covalent
Solids . . . . . . . . . . . . . . . . . 313
A. Vieira and
C. Fiolhais and
M. Brajczewska and
J. P. Perdew Self-Expansion and Compression of
Charged Clusters of Stabilized Jellium 325
N. H. March and
A. M. L. Nip and
J. A. Tuszynski Free Energy in Relation to Order
Parameter in Magnets and Pyroelectrics 337
A. T. Lino and
E. K. Takahashi and
L. M. R. Scolfaro and
J. R. Leite Behavior of Carriers in e-Doped Quantum
Wells Under In-Plane Magnetic Fields . . 347
S.-L. Lee and
M.-L. Sun and
Z. Slanina Computational Studies of Less Common
Fullerene-Related Species . . . . . . . 355
J.-M. Yan and
C.-B. Zhu and
Z.-J. Xu Investigation on the Interaction and the
Rotation of C$_{60}$ in Alkali-Doped
Complexes ${\rm A}_x{\rm A}'_{3-x}{\rm
C}_{60}$ (${\rm X} = 1, 2, 3$; ${\rm A},
{\rm A}' =$ Alkali) . . . . . . . . . . 365--371
K. K. Stavrev and
T. Tamm and
M. C. Zerner Comparison of Theoretical Models of
Solvation . . . . . . . . . . . . . . . 373
R. A. McGill and
J. K. Rice and
A. R. Baronavski and
J. C. Owrutsky Using Theoretical Descriptors to Model
Solvent Effects in the Isomerization of
cis-Stilbene . . . . . . . . . . . . . . 383
H. Watanabe and
S. Iwata Does the Proton-Transfer Reaction Take
Place in the Ground State of
Phenol-(H$_2$O)$_4$ Clusters? . . . . . 395
T. N. Truong and
U. N. Nguyen and
E. V. Stefanovich Generalized Conductor-like Screening
Model (GCOSMO) for Solvation: An
Assessment of Its Accuracy and
Applicability . . . . . . . . . . . . . 403
W. Tong and
R. C. Morrison and
O. W. Day Analysis of Chemical Bonding in C$_2$
Using Dyson Orbitals . . . . . . . . . . 411
R. J. Doerksen and
A. J. Thakkar Polarizabilities of Heteroaromatic
Molecules: Azines Revisited . . . . . . 421
L. Zhang and
P. Winkler Negative Hydrogen and Helium in a
Variety of Debye Plasmas . . . . . . . . 431
B. J. Costa Cabral Condensed-Phase Effects on the
Conformational Equilibrium of Ethylene
Glycol . . . . . . . . . . . . . . . . . 439
F. Grein and
M. R. J. Hachey The $a, a^*$ State in Formaldehyde and
Thioformaldehyde . . . . . . . . . . . . 449
E. A. Boudreaux SCMEH-MO Calculations on Lanthanide
Systems. III. Ln(CO)$_6$, Ln(OC)$_6$ (Ln
$=$ Nd, Sm) . . . . . . . . . . . . . . 461
G. H. Lushington and
F. Grein The Electronic $g$-Tensor of MgF: A
Comparison of ROHF and MRD-CI Level
Results . . . . . . . . . . . . . . . . 467
S. Chelkowski and
A. D. Bandrauk Wave-Function Splitting Technique for
Calculating Above-Threshold Ionization
Electron Spectra . . . . . . . . . . . . 473
L. Huang and
L. Massa and
J. Karle Kernel Projector Matrices for
Leu$^1$-Zervamicin . . . . . . . . . . . 479
H. Koizumi and
Y. Fukumoto Fission of Metal Clusters: A Comparison
of Jellium Model Calculations and Shell
Correction Method Calculations . . . . . 489
C. Chen and
K.-C. Sun Comparisons of the Theoretical
Calculation of Nitrogen Clusters by
Semiempirical MO Method . . . . . . . . 497
A. M. Elabsy and
P. Csavinszky Combined Effect of the Screening of a
Donor Ion and the Conduction Band
Nonparabolicity on the Binding Energy of
a Donor at the Center of a Spherical
Quantum Dot . . . . . . . . . . . . . . 507
T. Levitina and
E. J. Brändas Partial waves in the nonspherical case 1217--1221
H. Kawabe and
H. Nagao and
K. Nishikawa Path integral Monte Carlo method for ab
initio calculation . . . . . . . . . . . 1223--1230
Mark J. Hagmann Efficient numerical method for finding
the initial response of quantum
processes to changes in the potential 1231--1239
V. G. Zakrzewski and
O. Dolgounitcheva and
J. V. Ortiz Direct algorithm for the random-phase
approximation . . . . . . . . . . . . . 1241--1247
Luis Rincón Computation of curve-crossing diagrams
by approximate valence bond method . . . 1249--1256
H. W. Jones and
J. L. Jain Evaluation of the alpha-function for
large parameter values . . . . . . . . . 1257--1260
H. Nagao and
K. Kodama and
Y. Shigeta and
K. Nishikawa and
H. Kawabe and
M. Nakano and
K. Yamaguchi Nonadiabatic treatment of molecular
systems by the wavepackets method . . . 1261--1270
Jorge M. Seminario Calculation of intramolecular force
fields from second-derivative tensors 1271--1277
William H. Adams Intermolecular perturbation theory:
Renormalized interaction energies . . . 1279--1289
H. Nagao and
M. Nakano and
S. Yamanaka and
S. Yamada and
D. Yamaki and
I. Shigemoto and
S. Kiribayashi and
K. Yamaguchi and
Y. Shigeta Many-electron-wavepackets method . . . . 1291--1301
Masataka Nagaoka Stochastic path-integral method for
chemical reaction dynamics: Application
to the full 3D H$_3$ system . . . . . . 1303--1310
Vasilios G. Koures and
Frank E. Harris Sinc collocation in quantum chemistry:
Solving the planar Coulomb Schrödinger
equation . . . . . . . . . . . . . . . . 1311--1318
Seiichiro Ten-No and
Suehiro Iwata On approximating electron repulsion
integrals with linear combination of
atomic-electron distributions . . . . . 1319--1324
Wolfgang Wenzel and
Matthew M. Steiner and
Kenneth G. Wilson Multireference basis-set reduction . . . 1325--1330
Anders Broo Basis set and correlation effects on
geometry of octahedral second-row
transition-metal complexes . . . . . . . 1331--1343
Jonathan C. Boettger Gaussian fitting function basis sets for
crystalline silicon: Bond-centered
$s$-type vs. site-centered $f$-type . . 1345--1349
Jorge M. Seminario and
Peter Politzer and
Humberto J. Soscun M. and
Angélica G. Zacarías and
Miguel Castro Reaction energetics of tetrahedrane and
other hydrocarbons: Ab initio and
density functional treatments . . . . . 1351--1360
Paul Ziesche Attempts toward a pair density
functional theory . . . . . . . . . . . 1361--1374
Oleg V. Gritsenko and
Robert Van Leeuwen and
Evert Jan Baerends On the optimal mixing of the exchange
energy and the electron-electron
interaction part of the
exchange-correlation energy . . . . . . 1375--1384
L. Schulz and
H. Chojnacki Resemblance analysis of molecular
systems on the grounds of DFT-evaluated
parameters. Platinum complexes and their
anticancer activity . . . . . . . . . . 1385--1391
M. Petersilka and
E. K. U. Gross Spin-multiplet energies from
time-dependent density functional theory 1393--1401
Stanislav Ivanov Simple modification of the
Lee--Yang--Parr correlation functional
to satisfy exact nonuniform scaling
requirements . . . . . . . . . . . . . . 1403--1407
H. Boegel and
S. Tobisch DFT calculations of alternative
structures in the allyl-nickel catalyzed
polymerization of butadiene . . . . . . 1409--1417
Angelica Zacarias and
Miguel Castro Density functional study of Fe$_2$-N$_2$ 1419--1428
Ramon M. Sosa and
Patricia Gardiol Electronic structure and properties of
MCO and M$_5$CO carbonyls (M = Fe, Ni,
Cu) by density functional methods . . . 1429--1441
O. Heinonen and
M. I. Lubin and
M. D. Johnson Ensemble density functional theory for
inhomogeneous fractional quantum Hall
systems . . . . . . . . . . . . . . . . 1443--1455
Adolfo G. Eguiluz Linear response and quasiparticle
calculations as probes of the Kohn--Sham
eigenvalues in metals . . . . . . . . . 1457--1468
Herbert F. M. DaCosta and
David A. Micha and
Keith Runge Intensity and polarization of light
emitted in slow ion-atom collisions . . 1469--1477
Hua Guo and
Li Liu Hybrid quantum/classical studies of
photodissociation and recombination of
I$_2(A)$ in rare gas matrices: A linear
chain model . . . . . . . . . . . . . . 1479--1486
I. Flamant and
J. G. Fripiat and
J. Delhalle Fourier space for accurate ab initio RHF
band structure calculations on chainlike
systems . . . . . . . . . . . . . . . . 1487--1497
G. P. Das and
A. T. Yeates and
D. S. Dudis Iodine-doped transpolyacetylene . . . . 1499--1504
M. Deleuze and
J. Delhalle Theoretical study of the X-ray
photoionization spectra of
polycycloalkanes . . . . . . . . . . . . 1505--1514
Gustavo A. Arteca Molecular shape transitions in grafted
polymers under geometrical confinement 1515--1523
L. G. Gorb and
J.-L. Rivail and
V. Thery and
D. Rinaldi Modification of the local
self-consistent field method for
modeling surface reactivity of covalent
solids . . . . . . . . . . . . . . . . . 1525--1536
Armando Vieira and
Carlos Fiolhais and
Marta Brajczewska and
John P. Perdew Self-expansion and compression of
charged clusters of stabilized jellium 1537--1548
N. H. March and
A. M. L. Nip and
J. A. Tuszy\'nski Free energy in relation to order
parameter in magnets and pyroelectrics 1549--1558
A. T. Lino and
E. K. Takahashi and
L. M. R. Scolfaro and
J. R. Leite Behavior of carriers in $\delta$-doped
quantum wells under in-plane magnetic
fields . . . . . . . . . . . . . . . . . 1559--1566
Shyi-Long Lee and
Mei-Ling Sun and
Zden\vek Slanina Computational studies of less common
fullerene-related species . . . . . . . 1567--1576
Ji-Min Yan and
Chuan-Bao Zhu and
Zhi-Jin Xu Investigation on the interaction on and
the rotation of C$_{60}$ in alkali-doped
complexes A$_X$ A$\prime_{3-X}$C$_{60}$
(X = 1, 2, 3; A, A$\prime$ = alkali) . . 1577--1583
Krassimir K. Stavrev and
Toomas Tamm and
Michael C. Zerner Comparison of theoretical models of
solvation . . . . . . . . . . . . . . . 1585--1594
R. Andrew McGill and
Jane K. Rice and
A. P. Baronavski and
J. C. Owrutsky and
Alfred H. Lowrey and
Krassimir K. Stavrev and
Toomas Tamm and
Michael C. Zerner Using theoretical descriptors to model
solvent effects in the isomerization of
cis-stilbene . . . . . . . . . . . . . . 1595--1606
Hidekazu Watanabe and
Suehiro Iwata Does the proton-transfer reaction take
place in the ground state of
phenol\singlebond(H$_2$ O)$_4$ clusters? 1607--1613
Thanh N. Truong and
Uyen N. Nguyen and
Eugene V. Stefanovich Generalized conductor-like screening
model (GCOSMO) for solvation: An
assessment of its accuracy and
applicability . . . . . . . . . . . . . 1615--1622
Wei Tong and
Robert C. Morrison and
Orville W. Day Jr. Analysis of chemical bonding in C$_2$
using Dyson orbitals . . . . . . . . . . 1623--1631
Robert J. Doerksen and
Ajit J. Thakkar Polarizabilities of heteroaromatic
molecules: Azines revisited . . . . . . 1633--1642
Li Zhang and
Peter Winkler Negative hydrogen and helium in a
variety of Debye plasmas . . . . . . . . 1643--1650
B. J. Costa Cabral Condensed-phase effects on the
conformational equilibrium of ethylene
glycol . . . . . . . . . . . . . . . . . 1651--1660
F. Grein and
M. R. J. Hachey The $\pi, \pi^*$ state in formaldehyde
and thioformaldehyde . . . . . . . . . . 1661--1671
Edward A. Boudreaux SCMEH-MO calculations on lanthanide
systems. III. Ln(CO)$_6$, Ln(OC)$_6$ (Ln
= Nd, Sm) . . . . . . . . . . . . . . . 1673--1677
G. H. Lushington and
F. Grein The electronic $g$-tensor of MgF: A
comparison of ROHF and MRD--CI level
results . . . . . . . . . . . . . . . . 1679--1684
S. Chelkowski and
A. D. Bandrauk Wave-function splitting technique for
calculating above-threshold ionization
electron spectra . . . . . . . . . . . . 1685--1689
L. Huang and
L. Massa and
J. Karle Kernel projector matrices for
leu$^1$\singlebondzervamicin . . . . . . 1691--1700
Hiroyasu Koizumi and
Yuji Fukumoto Fission of metal clusters: A comparison
of jellium model calculations and shell
correction method calculations . . . . . 1701--1707
Cheng Chen and
Kuang-Chung Sun Comparisons of the theoretical
calculation of nitrogen clusters by
semiempirical MO method . . . . . . . . 1709--1718
A. M. Elabsy and
P. Csavinszky Combined effect of the screening of a
donor ion and the conduction band
nonparabolicity on the binding energy of
a donor at the center of a spherical
quantum dot . . . . . . . . . . . . . . 1719--1722
M. Ramek and
S. Tomic and
B. Kojic-Prodic Comparative Ab Initio SCF Conformational
Study of 4-Chloro-indole-3-acetic Acid
and Indole-3-acetic Acid Phytohormones
(Auxins) . . . . . . . . . . . . . . . . 3
N. S. Kim and
Q. Jiang and
P. R. Lebreton UV Photoelectron and Ab Initio Quantum
Mechanical Characterization of
Nucleotides: The Valence Electronic
Structure of Anionic
2'-Deoxyadenosine-5'-phosphate . . . . . 11
H. Broch and
A. Hamza and
D. Vasilescu Ab Initio Modeling of the Interaction
Between Guanine-Cytosine Base Pair and
Mustard Alkylating Agents . . . . . . . 21
U. Maran and
M. Karelson and
A. R. Katritzky A Comparative AM1 and Ab Initio Study of
the Intramolecular Proton Transfer in
Tautomeric Organic Compounds . . . . . . 41
M. E. Brewster and
E. Pop and
M.-J. Huang and
N. Bodor AM1-Based Model System for Estimation of
Brain/Blood Concentration Ratios . . . . 51
S. Priyadarshy and
D. N. Betatan and
S. M. Risser DNA Double-Helix-Mediated Long-Range
Electron Transfer . . . . . . . . . . . 65
C. K. Bagdassarian and
B. B. Braunhelm and
V. L. Schramm and
S. D. Schwartz Quantitative Measures of Molecular
Similarity: Methods to Analyze
Transition-State Analogs for Enzymatic
Reactions . . . . . . . . . . . . . . . 73
V. L. Schramm and
B. A. Horenstein and
C. K. Bagdassarian and
S. D. Schwartz Enzymatic Transition States and
Inhibitor Design from Principles of
Classical and Quantum Chemistry . . . . 81
S. G. Jacchieri and
M. Gomes and
A. C. M. Camargo and
L. Juliano Cross Examination of the Conformational
Spaces of a Set of Peptide Chains: Study
of Oligopeptidase Action . . . . . . . . 91
E. Pop and
S. Rachwal and
M. E. Brewster Allylic Rearrangement of
trans-Pinocarveol Esters . . . . . . . . 105
C. M. R. De Sant'Anna and
R. B. De Alencastro and
C. R. Rodrigues and
G. Barreito A Semiempirical Study of Pyrazole
Acylhydrazones as Potential Antimalarial
Agents . . . . . . . . . . . . . . . . . 111
S. P. Molnar and
J. W. King Correlation of Dermal Transport with
Structure via the Integrated Molecular
Transform . . . . . . . . . . . . . . . 121
M. Randi\'c and
G. Krilov Bond Profiles for Cuboctahedron and
Twist Cuboctahedron . . . . . . . . . . 127
Michael Ramek and
Sanja Tomi\'c and
Biserka Koji\'c-Prodi\'c Comparative ab initio SCF conformational
study of 4-chloro-indole-3-acetic acid
and indole-3-acetic acid phytohormones
(auxins) . . . . . . . . . . . . . . . . 1727--1733
Nancy S. Kim and
Qing Jiang and
Pierre R. Lebreton UV photoelectron and ab initio quantum
mechanical characterization of
nucleotides: The valence electronic
structure of anionic
2$\prime$-deoxyadenosine-5$\prime$-phosphate 1735--1743
H. Broch and
A. Hamza and
D. Vasilescu Ab initio modeling of the interaction
between guanine-cytosine base pair and
mustard alkylating agents . . . . . . . 1745--1764
Uko Maran and
Mati Karelson and
Alan R. Katritzky A comparative AM1 and ab initio study of
the intramolecular proton transfer in
tautomeric organic compounds . . . . . . 1765--1773
Marcus E. Brewster and
Emil Pop and
Ming-Ju Huang and
Nicholas Bodor AM1-based model system for estimation of
brain / blood concentration ratios . . . 1775--1787
Satyam Priyadarshy and
David N. Beratan and
Steven M. Risser DNA double-helix-mediated long-range
electron transfer . . . . . . . . . . . 1789--1795
Carey K. Bagdassarian and
Benjamin B. Braunheim and
Vern L. Schramm and
Steven D. Schwartz Quantitative measures of molecular
similarity: Methods to analyze
transition-state analogs for enzymatic
reactions . . . . . . . . . . . . . . . 1797--1804
Vern L. Schramm and
Benjamin A. Horenstein and
Carey K. Bagdassarian and
Steven D. Schwartz and
Paul J. Berti and
Kathleen A. Rising and
Johannes Scheuring and
Paul C. Kline and
David W. Parkin and
David J. Merkler Enzymatic transition states and
inhibitor design from principles of
classical and quantum chemistry . . . . 1805--1813
S. G. Jacchieri and
M. Gomes and
A. C. M. Camargo and
L. Juliano Cross examination of the conformational
spaces of a set of peptide chains: Study
of oligopeptidase action . . . . . . . . 1815--1827
Emil Pop and
Stanis\law Rachwal and
Marcus E. Brewster Allylic rearrangement of
trans-pinocarveol esters . . . . . . . . 1829--1834
Carlos M. R. De Sant'anna and
Ricardo Bicca De Alencastro and
Carlos R. Rodrigues and
Gabriela Barreiro and
Eliezer J. Barreiro and
Joaquim Delphino Da Motta Neto and
Antônio Carlos C. Freitas A semiempirical study of pyrazole
acylhydrazones as potential antimalarial
agents . . . . . . . . . . . . . . . . . 1835--1843
Stephen P. Molnar and
James W. King Correlation of dermal transport with
structure via the integrated molecular
transform . . . . . . . . . . . . . . . 1845--1849
Milan Randi\'c and
Goran Krilov Bond profiles for cuboctahedron and
twist cuboctahedron . . . . . . . . . . 1851--1863
Anonymous Diskette Submission Instructions . . . . I--I
N. Flocke and
M. Barysz and
J. Karwowski and
G. H. F. Diercksen Symmetric Group Approach to Relativistic
CI. I. General Formalism . . . . . . . . 1--10
N. Flocke and
M. Barysz and
J. Karwowski and
G. H. F. Diercksen Symmetric Group Approach to Relativistic
CI. II. Reduction of Matrices in the
Spin Space . . . . . . . . . . . . . . . 11--20
N. Flocke and
M. Barysz and
J. Karwowski and
G. H. F. Diercksen Symmetric Group Approach to Relativistic
CI. III. Matrix Elements for
Spin-Dependent Operators . . . . . . . . 21--34
\`Angels Povill and
Jaime Rubio Using Full-CI Algorithms in
Bethe--Goldstone-Type Expansions of the
Correlation Energy . . . . . . . . . . . 35--43
Nathalie Guihery and
Jean-Paul Malrieu and
Daniel Maynau and
Klaus Handrick Unexpected CASSCF Bistability Phenomenon 45--54
E. Pérez-Romero and
L. M. Tel and
C. Valdemoro Traces of Spin-Adapted Reduced Density
Matrices . . . . . . . . . . . . . . . . 55--61
J. Karwowski and
J. Planelles and
F. Rajadell Average Energy of an $N$-Electron System
in a Finite-Dimensional and Spin-Adapted
Model Space . . . . . . . . . . . . . . 63--65
Agnes Derecskei-Kovacs and
David E. Woon and
Dennis S. Marynick Nonempirical Wave Functions for Very
Large Molecules. II. The PRDDO/M/FCP
Method . . . . . . . . . . . . . . . . . 67--76
J. Antolín and
A. Zarzo and
J. C. Angulo and
J. C. Cuchí Maximum-Entropy Analysis of Momentum
Densities in Diatomic Molecules . . . . 77--83
Mark R. Bray and
Robert J. Deeth and
Veronica J. Paget and
Paul D. Sheen The relative performance of the local
density approximation and
gradient-corrected density functional
theory for computing metal-ligand
distances in Werner-type and
organometallic complexes . . . . . . . . 85--91
Branko S. Jursic Electron Affinities of Metals Computed
by Density Functional Theory and Ab
Initio Methods . . . . . . . . . . . . . 93--100
Yixuan Wang and
Conghao Deng CFPHGLF Calculation of 3S Excited States
for Heliumlike Three-Body Systems . . . 101--105
René Barrois and
Heinz Kleindienst and
Arne Lüchow Accurate Nonrelativistic Energies for
$^2$P$^o$ States of the Li Isoelectronic
Series . . . . . . . . . . . . . . . . . 107--116
Yuxiang Bu and
Yangjun Ding and
Faxin He and
Lifu Jiang and
Xinyu Song Nonempirical Ab Initio Studies on
Inner-Sphere Reorganization Energies of
M$^{2+}$(H$_2$O)$_6$/M$^{3+}$(H$_2$O)$_6$ Redox Couples at Valence Basis Level 117--126
Nicholas S. Bodor and
Ming-ju Huang Theoretical Study of the Stereoisomers
of Tetrahydrocannabinols . . . . . . . . 127--135
Toshihiro Sakuma and
Hiroshi Kashiwagi and
Toshikazu Takada and
Haruki Nakamura Ab Initio MO Study of the Chlorophyll
Dimer in the Photosynthetic Reaction
Center. I. A Theoretical Treatment of
the Electrostatic Field Created by the
Surrounding Proteins . . . . . . . . . . 137--151
Stuart M. Rothstein Erratum: Valence energy in variational
Monte Carlo: CuH dissociation energy . . 153--153
Anonymous Diskette Submission Instructions . . . . I--I
Roman F. Nalewajski Charge Response Criteria of Chemical
Reactivity: Fukui Function Indices and
Populational Reference Frames Reflecting
the Interreactant Charge Coupling . . . 181--196
John P. Perdew and
Matthias Ernzerhof and
Kieron Burke and
Andreas Savin On-Top Pair-Density Interpretation of
Spin Density Functional Theory, with
Applications to Magnetism . . . . . . . 197--205
W. H. Richardson and
C. Peng and
D. Bashford and
L. Noodleman and
D. A. Case Incorporating Solvation Effects into
Density Functional Theory: Calculation
of Absolute Acidities . . . . . . . . . 207--217
Claude Daul and
Stéphane Daul Symmetrical ``nonproduct'' quadrature
rules for a fast calculation of
multicenter integrals . . . . . . . . . 219--230
Oleg V. Gritsenko and
Robert Van Leeuwen and
Evert Jan Baerends Direct Approximation of the Long- and
Short-Range Components of the
Exchange-Correlation Kohn--Sham
Potential . . . . . . . . . . . . . . . 231--243
Ester Ortiz-Henarejos and
Emilio San-Fabián Differences Between Ab Initio and
Density Functional Electron Densities 245--252
N. A. Cordero and
J. A. Alonso Density Functional Study of Atomic
Electron Affinities Using a Nonlocal
Exchange and a Local Correlation
Functional . . . . . . . . . . . . . . . 253--261
A. Holas and
N. H. March Exact Exchange-Correlation Potential
from Low-Order Density Matrices . . . . 263--272
J. B. Krieger and
Yan Li and
Yili Liu and
G. J. Iafrate Simplified Accurate Approximation for
the Kohn--Sham Potential Using the KLI
Method . . . . . . . . . . . . . . . . . 273--279
Mel Levy Additive Density Functional Correlation
Corrections to Single Particle Theories 281--285
Kieron Burke and
John P. Perdew and
Matthias Ernzerhof Why the Generalized Gradient
Approximation Works and How to Go Beyond
It . . . . . . . . . . . . . . . . . . . 287--293
M. Menchi and
A. Bosin DFT-LDA Pseudopotentials in Quantum
Monte Carlo . . . . . . . . . . . . . . 295--302
Tomasz Adam Wesolowski and
Jacques Weber Kohn--Sham equations with constrained
electron density: The effect of various
kinetic energy functional
parametrizations on the ground-state
molecular properties . . . . . . . . . . 303--311
F. Moscardó and
A. J. Pérez-Jiménez New Functionals for Correlation Energy
Deduced in the Framework of the
Correlation Factor Approach . . . . . . 313--323
K. Capelle and
E. K. U. Gross Density Functional Theory for Triplet
Superconductors . . . . . . . . . . . . 325--332
Andreas K. Theophilou Density Functional Theory for Excited
States and Special Symmetries . . . . . 333--340
Thomas L. Beck and
Karthik A. Iyer and
Michael P. Merrick Multigrid Methods in Density Functional
Theory . . . . . . . . . . . . . . . . . 341--348
Volker Termath Diagonalization Free Implementation of
Kohn--Sham Equations with Localized
Basis Sets . . . . . . . . . . . . . . . 349--353
Daniel P. Joubert Translational and Rotational Invariance
Requisites for Density Functional
Derivatives . . . . . . . . . . . . . . 355--360
Anonymous Diskette Submission Instructions . . . . I--I
Vincenzo Barone and
Alessandro Bencini and
Federico Totti and
Myriam G. Uytterhoeven Comparison between post-Hartree--Fock
and DFT methods for the study of
strength and mechanism of cleavage of
Hg\singlebondC bond . . . . . . . . . . 361--367
K. Schwarz and
E. Nusterer and
P. Margl and
P. E. Blöchl Ab Initio Molecular Dynamics
Calculations to Study Catalysis . . . . 369--380
Vicenç Branchadell Density Functional Study of Diels--Alder
Reactions Between Cyclopentadiene and
Substituted Derivatives of Ethylene . . 381--388
Peter Politzer and
M. Edward Grice and
Jorge M. Seminario Density Functional Analysis of a
Decomposition of 4-Nitro-1,2,3-Triazole
Through the Evolution of N$_2$ . . . . . 389--392
Rajiv Shah and
M. C. Payne and
J. D. Gale Acid-Base Catalysis in Zeolites from
First Principles . . . . . . . . . . . . 393--398
László Nyulászi and
Tamás Veszprémi Assignment of Photoelectron Spectra by
the Help of Density Functional
Calculations . . . . . . . . . . . . . . 399--403
M. Torrent and
P. Gili and
M. Duran and
M. Sol\`a Molybdenum (VI) dioxodihalides:
Agreement with experiment and prediction
of unknown properties through density
functional theory . . . . . . . . . . . 405--414
J. Rubio and
N. Russo and
E. Sicilia Density Functional Potential Energy
Hypersurface of Protonated Ozone: A
Comparison Between Different
Gradient-Corrected Nonlocal Functionals 415--420
A. Filippetti and
A. Satta and
David Vanderbilt and
W. Zhong Hardness Conservation as a New
Transferability Criterion: Application
to Fully Nonlocal Pseudopotentials . . . 421--427
Vincenzo Barone and
Carlo Adamo Toward a General Protocol for the Study
of Static and Dynamic Properties of
Hydrogen-Bonded Systems . . . . . . . . 429--442
Vincenzo Barone and
Carlo Adamo First-Row Transition-Metal Hydrides: A
Challenging Playground for New
Theoretical Approaches . . . . . . . . . 443--451
Józef S. Kwiatkowski and
Jerzy Leszczynski Density Functional Theory Study on
Molecular Structure and Vibrational IR
Spectra of Isocytosine . . . . . . . . . 453--465
Angélica Zacarías and
Hugo Torrens and
Miguel Castro A density functional study of
Fe\singlebondN$_2$,
Fe\singlebondN$^+_2$, and
Fe\singlebondN$^-_2$ . . . . . . . . . . 467--473
Karen G. Doclo and
Claude A. Daul and
Steven Creve A Density Functional Study of
Ground-State and Excited-State
Properties of ${\rm CoAl}_2{\rm
Cl}_8(g)$ . . . . . . . . . . . . . . . 475--481
A. Hemery and
G. Picard and
M. Sibony and
B. Champin Thermochemical Data Relative to the
Complex Formation in Gas Phase Derived
from Computational Chemistry . . . . . . 483--489
Alfredo Aguado and
Virgilio Sanz and
Miguel Paniagua Application of Second-Order Density
Functional Methods to the Calculation of
the BeFH Potential Energy Surface . . . 491--497
Robert Balawender and
Ludwik Komorowski and
Szczepan Roszak Acidic and Basic Molecular Hardness in
LCAO Approximation . . . . . . . . . . . 499--505
Frédéric Bouyer and
Gérard Picard and
Jean-Jacques Legendre Computational and Analytical Chemistry:
Methodology to Study Chemical Reactions
Between Sodium, Calcium, and Aluminum
Fluorides in Molten Cryolite . . . . . . 507--514
Jorge M. Seminario and
Angélica G. Zacarías and
Miguel Castro Systematic Study of the Lowest Energy
States of Pd, Pd$_2$, and Pd$_3$ . . . . 515--523
E. Romera and
J. S. Dehesa and
Toshikatsu Koga Analytical Schwartz Density Applied to
Heavy Two-Electron Ions . . . . . . . . 525--531
J. M. Garcia De La Vega and
B. Miguel and
E. San Fabian Density Functional Calculations on
Jahn--Teller Effect of
Tetrachloromethane Cation . . . . . . . 533--540
Olivier Schafer and
Claude Daul Modeling of the Hydration Sphere of
Gadolinium(III) Ion Using Density
Functional Theory . . . . . . . . . . . 541--546
Gwang-hi Jeung and
Stéphane Haettel Are metal-CO molecules linear? ScCO,
TiCO, VCO, and CrCO cases studied in
MRCI method compared with DFT method . . 547--550
Martin Grigorov and
Jacques Weber and
Henry Chermette and
Jean M. J. Tronchet Numerical Evaluation of the Internal
Orbitally Resolved Chemical Hardness
Tensor in Density Functional Theory . . 551--562
M. T. Barriuso and
J. A. Aramburu and
C. Daul and
M. Moreno A microscopic insight into oscillator
strengths: The charge transfer bands for
CuCl$^{2-}_4$ . . . . . . . . . . . . . 563--570
Emilia Sicilia and
Marirosa Toscano and
Tzonka Mineva and
Nino Russo Density Functional Investigation of the
Molecular Geometries, Harmonic
Vibrational Frequencies, Singlet-Triplet
Energy Separations, Adiabatic Ionization
Potentials, and Electron Affinities of
XY$_2$ (X $=$ Si, Ge, Sn; Y $=$ F, Cl)
Systems . . . . . . . . . . . . . . . . 571--577
A. C. Stückl and
C. A. Daul and
H. U. Güdel Density Functional Calculations of
Optical Excitation Energies by a
Transition-State Method . . . . . . . . 579--588
Roman F. Nalewajski and
Janusz Mrozek and
Artur Michalak Two-Electron Valence Indices from the
Kohn--Sham Orbitals . . . . . . . . . . 589--601
Anonymous Guidelines for Electronic Submission . . I--I
Marvin L. Cohen Density Functional Theory and
Pseudopotentials: A Panacea for
Calculating Properties of Materials . . 603--611
J. G. Aguilar and
A. Mananes and
F. Duque and
M. J. López and
M. P. Iniguez and
J. A. Alonso Ionic Vibrational Breathing Mode of
Metallic Clusters . . . . . . . . . . . 613--626
I. Cabria and
M. T. Barriuso and
J. A. Aramburu and
M. Moreno Neutral Atoms in Ionic Lattices: Study
of KCl:Ag$^0$ . . . . . . . . . . . . . 627--634
L. Lamare and
F. Michel-Calendini LDA Electronic Structure Calculations on
Au$_{13}$ Cluster . . . . . . . . . . . 635--639
S. B. Trickey Benchmark Comparison of
Gradient-Dependent and Local Density
Calculations for Bulk Silicon and
Aluminum . . . . . . . . . . . . . . . . 641--646
L. Bellaiche and
K. Kunc All-electron calculations with plane
waves in solid lithium hydride . . . . . 647--656
M. Actis and
F. Michel-Calendini Impurity levels and nonlinear optical
properties of doped BaTiO$_3$ from
extended cluster LDA calculations . . . 657--664
T. Mineva and
N. Russo Solvent effects computed with the
Gaussian density functional method . . . 665--671
Ewa Broclawik and
Ryo Yamauchi and
Akira Endou and
Momoji Kubo and
Akira Miyamoto Density functional study on the
activation of methane over Pd$_2$, PdO,
and Pd$_2$ O clusters . . . . . . . . . 673--682
F. Gilardoni and
J. Weber and
A. Baiker Density functional investigation of the
mechanism of the selective catalytic
reduction of NO by NH$_3$ over vanadium
oxide model clusters . . . . . . . . . . 683--688
A. Grand and
F. Jolibois and
J. P. Denis and
J. Delhalle Comparative study of DFT (LSD-CGA) and
RHF molecular structures of quinoid and
aromatic model systems for head-to-tail
electroactive polymers . . . . . . . . . 689--697
A. Kiejna Nonlinear response of aluminum surface
to electric field . . . . . . . . . . . 699--703
S. F. Matar and
V. Eyert and
B. Chevalier and
J. Etourneau Local density functional calculations of
the electronic structures of the
intermetallic systems U$_2$ Fe$_2$ Sn
and UFe$_2$ Ge$_2$ . . . . . . . . . . . 705--709
L. Lamare and
F. Michel-Calendini Simulation of tungsten tip-Al(100)
surface electronic structure through
LCAO-LSD calculations . . . . . . . . . 711--717
V. Milman Ab initio study of epitaxial growth on
stepped Si(100) surface . . . . . . . . 719--724
A. L. Magalhães and
J. A. N. F. Gomes Density-functional methods for the study
of the ground-state vibrations of the
guanidinium ion . . . . . . . . . . . . 725--739
Anonymous Guidelines for Electronic Submission . . I--I
Andrzej Kole\.zy\'nski and
Wies\law S. Ptak and
Katarzyna Tkacz-\'Smiech Overlapping Shells Model Applied to
Diamondlike Crystals . . . . . . . . . . 741--746
N. Flocke Symmetric Group Approach to Relativistic
CI. IV. Representations of One-Electron
Spin Operators and Their Products in a
Symmetric Group-Adapted Basis of
$N$-Electron Spin Functions . . . . . . 747--757
H. Ta\cseli and
A. Zafer A Fourier--Bessel Expansion for Solving
Radial Schrödinger Equation in Two
Dimensions . . . . . . . . . . . . . . . 759--768
Bogumi\l Jeziorski and
Robert Bukowski and
Krzysztof Szalewicz Completeness Criteria for Explicitly
Correlated Gaussian Geminal Bases of
Axial Symmetry . . . . . . . . . . . . . 769--776
Holger Mei\ssner and
E. Otto Steinborn A New Iterative Method for Solving the
Time-Independent Schrödinger Equation
Based on the Generalized Bloch Equation.
I. Boson Systems: The Quartic Anharmonic
Oscillator . . . . . . . . . . . . . . . 777--795
András Perczel and
Ödön Farkas and
John F. Marcoccia and
Imre G. Csizmadia Peptide Models. XIV. Ab Initio Study on
the Role of Side-Chain Backbone
Interaction Stabilizing the Building
Unit of Right- and Left-Handed Helices
in Peptides and Proteins . . . . . . . . 797--814
Qiwen Teng and
Xuezhuang Zhao and
Zun-Sheng Cai and
Au Chin Tang Theoretical Studies on the Structures
and Electronic Spectra of C$_{70}$CH$_2$ 815--822
J. A. González and
G. A. Aucar and
M. C. Ruiz de Azúa and
R. H. Contreras Cloppa RPA-AM1 Analysis of the
Anisotropy of NMR $^1$J(XY) Coupling
Tensors in Me$_3$XY Compounds (X =
$^{13}$C, $^{29}$Si, $^{119}$Sn,
$^{207}$Pb; Y = $^{19}$F, $^{35}$Cl) . . 823--833
Ale\vs Zupan and
John P. Perdew and
Kieron Burke and
Mauro Caus\`a Density-gradient analysis for density
functional theory: Application to atoms 835--845
Lucia Rodriguez-Monge and
Sven Larsson Conductivity in Polyacetylene. IV. Ab
Initio Calculations for a Two-Site Model
for Electron Transfer Between Allyl
Anion and Allyl . . . . . . . . . . . . 847--857
Charles W. Bauschlicher Jr. The Effect of an Electric Field on the
Vibrational Frequency of CN . . . . . . 859--863
Sambhu N. Datta and
Buddhadeb Mallik Theoretical investigation of the rates
of electron transfer processes Q$^-_I$ +
Q$_{II}\rightarrow$Q$_I$ + Q$^-_{II}$
and Q$^-_I$ + Q$^-_{II}\rightarrow$Q$_I$
+ Q$^{2-}_{II}$ in photosynthesis . . . 865--879
Anonymous Guidelines for Electronic Submission . . XIII--XIII
Anonymous Volume Table of Contents . . . . . . . . I--I
Herbert W. Jones Comprehensive Strategy for the
Calculation of Overlap Integrals with
Slater-Type Orbitals . . . . . . . . . . 881--889
R. Santamaria Design of an Exchange Functional with
Correct Asymptotics . . . . . . . . . . 891--898
Georg Schreckenbach and
Tom Ziegler Calculation of NMR Shielding Tensors
Based on Density Functional Theory and a
Scalar Relativistic Pauli-Type
Hamiltonian. The Application to
Transition Metal Complexes . . . . . . . 899--918
Martin Grayson Substitution Effects by SCF and Hückel
Theory . . . . . . . . . . . . . . . . . 919--927
J. Meyer Addendum to Construction of Linearly
Independent Relativistic Symmetry
Orbitals for Finite Double-Point Groups
Including Time-Reversal Symmetry . . . . 929--933
Peter Gersdorf and
Walter John and
John P. Perdew and
Paul Ziesche Correlation entropy of the H$_2$
molecule . . . . . . . . . . . . . . . . 935--941
J.-P. Blaudeau and
L. A. Curtiss Optimized Gaussian basis sets for use
with relativistic effective (core)
potentials: K, Ca, Ga--Kr . . . . . . . 943--952
Yongfang Zhao and
Tingkun Gu and
Soufu Pan and
Jing Sun An ab initio study of the structure,
dissociation energy, and heat of
formation of Na$_2$S . . . . . . . . . . 953--957
Joaquim Delphino Da Motta Neto and
Ricardo Bicca De Alencastro Theoretical studies on local
anesthetics: Procaine, lidocaine,
tetracaine, bupivacaine, and dibucaine
--- neutral and monoprotonated . . . . . 959--980
Yulia V. Novakovskaya and
Nikolai F. Stepanov Structure and Energy of the Positively
Ionized Water Clusters . . . . . . . . . 981--990
John O. Morley Calculations of the Structure and
Electronic Properties of Extended Polar
Hydrocarbons . . . . . . . . . . . . . . 991--996
Juan Sebastián Gómez-Jeria and
Mario Ojeda-Vergara Electrostatic Medium Effects and Formal
Quantum Structure-Activity Relationships
in Apomorphines Interacting with D$_1$
and D$_2$ Dopamine Receptors . . . . . . 997--1002
Anonymous Volume Title Page . . . . . . . . . . . 1003
Anonymous Guidelines for Electronic Submission . . I
Toshikatsu Koga and
Katsutoshi Kanayama and
Ajit J. Thakkar Noninteger Principal Quantum Numbers
Increase the Efficiency of Slater-Type
Basis Sets . . . . . . . . . . . . . . . 1--11
P. Bracken Numerical Solution for the Ground-State
Energy of the Anisotropic Heisenberg
Model . . . . . . . . . . . . . . . . . 13--21
Song Ye and
Nanhua Shi and
Jianhua Huang and
Shushan Dai Ab initio study on the reaction of
Sc$^+$ + CH$_4\rightarrow$Sc$^+$
\singlebondCH$_2$ + H$_2$ . . . . . . . 23--27
S. Castillo and
A. Cruz and
V. Bertin and
E. Poulain and
J. S. Arellano and
G. Del Angel Theoretical Study on Pd Dimer and Trimer
Interaction with the Hydrogen Molecule 29--45
Zhong-Zhi Yang and
Ernest R. Davidson Evaluation of a Characteristic Atomic
Radius by an Ab Initio Method . . . . . 47--53
A. V. Nemukhin and
B. L. Grigorenko Modeling Properties of the HF Dimer in
Argon Clusters . . . . . . . . . . . . . 55--65
C. Gopi Mohan and
Anil Kumar and
P. C. Mishra Influence of Hybridization Displacement
Charge on the Description of
Electrostatic Potentials of Molecules
with Multiple Electrophilic Sites . . . 67--76
René Barrois and
Arne Lüchow and
Heinz Kleindienst Accurate Nonrelativistic Energies for
$^2$p$^e$ States of the Li Isoelectronic
Series . . . . . . . . . . . . . . . . . 77--88
Daren Guan and
Xian Zhao and
Conghao Deng and
John Z. H. Zhang Total and partial decay widths in
vibrational predissociation of the
HeI$_2$ van der Waals complex for lower
initial vibrational excitations . . . . 89--96
Jian-Yun Fang and
Colin Thomson Hydrogen-bonding effects, electrostatic
potential, and the antitumor activity of
flavone acetic acid and related
compounds. III. Ab initio studies on the
conformation space . . . . . . . . . . . 97--113
H. A. Grebneva and
K. B. Tolpygo Crystalline and local vibrations of
paired bases in poly(dG)-poly(dC)
interacting with the $h-b-1$ hydrogen
bond . . . . . . . . . . . . . . . . . . 115--124
José Récamier A. and
Rocío Jáuregui Time-Evolution Operator for a Forced
Parametric Oscillator . . . . . . . . . 125--135
G. Peris and
J. Planelles and
J. Paldus Single-Reference CCSD Approach Employing
Three- and Four-Body CAS SCF
Corrections: A Preliminary Study of a
Simple Model . . . . . . . . . . . . . . 137--151
Josep Maria Anglada and
Josep Maria Bofill On the Restricted Step Method Coupled
with the Augmented Hessian for the
Search of Stationary Points of Any
Continuous Function . . . . . . . . . . 153--165
N. Tyutyulkov and
F. Dietz and
G. Olbrich On Alternant Molecules with Identical
Energy Spectra: Isospectral Molecules 167--169
Robert Ponec Electron Reorganization in Chemical
Reactions: Pair Population Analysis
Along Concerted Reaction Path of Allowed
and Forbidden Pericyclic Reactions . . . 171--176
H. N. Nuñez-Yepez and
J. L. López-Bonilla and
D. Navarrete and
A. L. Salas-Brito Oscillators in One and Two Dimensions
and Ladder Operators for the Morse and
Coulomb Problems . . . . . . . . . . . . 177--183
E. B. Krissinel and
J. Jellinek 13-atom Ni-Al alloy clusters: Structures
and dynamics . . . . . . . . . . . . . . 185--197
H. Vilanove and
M. Jacon Discrete Variable Representation Method
Applied to the Determination of
Rotation-Vibration Bound States of
NO$_2$ . . . . . . . . . . . . . . . . . 199--211
P. C. Chen Internal Rotation Study of Some Sixfold
Barrier Molecules . . . . . . . . . . . 213--221
Donald B. Kinghorn and
R. D. Poshusta Implementation of Gradient Formulas for
Correlated Gaussians: He, $^\infty$He,
Ps$_2$, $_9$Be, and $^\infty$Be Test
Results . . . . . . . . . . . . . . . . 223--235
Josef Michl Book Review: \em Molecular and
Biomolecular Electronics, Robert R.
Birge, Ed. . . . . . . . . . . . . . . . 237--238
Anonymous Guidelines for Electronic Submission . . i
M. Berrondo and
J. Récamier Resonances and Antibound States in a
Morse Potential . . . . . . . . . . . . 239--244
Jiabo Li and
Ruben Pauncz Efficient evaluation of the algebrants
of VB wave functions using the
successive expansion method. I. Spin $S
= 0, 1/2$ . . . . . . . . . . . . . . . 245--259
Brian G. Wybourne and
Norbert Flocke and
Jacek Karwowski Characters of Two-Row Representations of
the Symmetric Group . . . . . . . . . . 261--264
Pranab Sarkar and
S. P. Bhattacharyya On the Dynamics of a Linear and a
Nonlinear Quantum Oscillator with
Randomly Changing Harmonic Frequency . . 265--272
J. M. Ugalde and
C. Sarasola Evaluation of Screened Nuclear
Attraction and Electron Repulsion
Molecular Integrals over Gaussian Basis
Functions . . . . . . . . . . . . . . . 273--278
Carlos Kubli-Garfias Electronic Structure of Testosterone: A
Semiempirical and Ab Initio Assessment 279--289
Branko S. Jursic Computation of Bond Dissociation Energy
for Sulfides and Disulfides with Ab
Initio and Density Functional Theory
Methods . . . . . . . . . . . . . . . . 291--296
Wenlin Feng and
Yan Wang and
Shaowen Zhang Theoretical study on the pyrolysis
mechanism and kinetics of
$\beta$-hydroxyketones . . . . . . . . . 297--302
U. Mölder and
I. Koppel and
P. Burk and
R. Pikver Photoelectron spectra of molecules. II.
Carboxylic acids and their esters . . . 303--314
Stanislav Böhm and
Diana Antipova and
Josef Kuthan A Study of Methanetetraol Dehydration to
Carbonic Acid . . . . . . . . . . . . . 315--322
M. B. C. Leão and
A. C. Pavão Molecular Orbital Analysis of Chemical
Carcinogens . . . . . . . . . . . . . . 323--328
H. R. Glyde and
M. S. Sullivan Excitations in Liquid and Solid Helium 329
Anonymous Guidelines for Electronic Submission . . i
Yaxiong Yu and
Pancracio Palting and
Ying-Nan Chiu On the Decomposition of the Unitary
Group and the Multiple Coupling of
Angular Momenta . . . . . . . . . . . . 331--341
Sean A. C. McDowell Computation of General Multipole Moment
Expansions for $N$ Atoms by MAPLE . . . 343--351
Frank Harary and
Paul G. Mezey Cell-Shedding Transformations,
Equivalence Relations, and Similarity
Measures for Square-Cell Configurations 353--361
Mário A. Tenan and
Marcus V. Mesquita and
Ricardo A. Mosna The Transient Regime in Frohlich's
Condensation Phenomenon in Biosystems 363--372
Mikhail N. Glukhovtsev and
Robert D. Bach and
Sergei Laiter High-Level Computational Study on the
Thermochemistry of Saturated and
Unsaturated Three- and Four-Membered
Nitrogen and Phosphorus Rings . . . . . 373--384
Krzysztof Bajdor and
Piotr Koczo\'n and
Ewa Wi\keckowska and
W\lodzimierz Lewandowski Experimental and Theoretical Studies on
Vibrational Structure of Metal Complexes
with $m$-Halogenobenzoic Acids . . . . . 385--392
Yoichi Yamaguchi Ab Initio Study of $n$-Tetrasilane
Cation and Anion Radicals as Models of
Doped Linear Polysilanes . . . . . . . . 393--401
Alexander V. Soudackov and
Karl Jug Effective Hamiltonian-crystal field on
the INDO level: Calculations of \em d-d
spectra of some iron (II) compounds . . 403--418
S. El-Taher A Theoretical Study of Malononitrile
Addition to Carbonyl Compounds . . . . . 419--426
Wei-Xing Xu and
K. D. Schierbaum and
W. Goepel Ab Initio Study of Electronic Structures
of Ptn Clusters ($n = 2$--$12$) . . . . 427--436
Fu Qiang Huang and
Au Chin Tang Dihedral Fullerenes: Open, Closed, and
Pseudoclosed Shell . . . . . . . . . . . 437--446
Anonymous Guidelines for Electronic Submission . . i
Marco A. Núñez Rate of Convergence of Calculations with
One-Dimensional Dirichlet Wave Functions 449--460
Swapan K. Ghosh and
Alok Samanta and
B. M. Deb Universal Density Functional Approach to
the Calculation of Correlation Energies
of Atoms . . . . . . . . . . . . . . . . 461--465
T. E. Simos New Numerov-Type Methods for Computing
Eigenvalues, Resonances, and Phase
Shifts of the Radial Schrödinger Equation 467--475
Isabel Rozas Atomic Charges Derived from Different
Methods: A Comparative Study Applied to
SO$_2$ Heterocycles . . . . . . . . . . 477--487
Tiziana Marino and
Nino Russo and
Marirosa Toscano Density Functional Study of Oxo-Hydroxy
Tautomerism of 5-Fluorouracil . . . . . 489--494
Swarna M. Patra and
Rama K. Mishra and
Bijaya K. Mishra Graph-Theoretic Study of Certain
Interstellar Reactions . . . . . . . . . 495--508
Julianto Pranata The Ene Reaction: Comparison of Results
of Hartree--Fock, Mòller--Plesset,
CASSCF, and DFT Calculations . . . . . . 509--514
Branko S. Jursic Density Functional Theory Study of
Difluorovinylidene Isomerization to
Difluoroacetylene . . . . . . . . . . . 515--520
Jacques Liévin and
Nathalie Vaeck Use of symmetry-adapted Brillouin
theorem to analyze the variational
content of molecular wave functions
along potential energy surfaces:
Application to BH$_2$ and PO$_2$ . . . . 521--541
Katarzyna Tkacz-Smiech and
Wies\law S. Ptak and
Andrzej Kolezynski Electron Density in Metallic Crystal as
an Extremal with Moving Boundaries . . . 543--549
Ravindra Tewari Influence of N(1) protonation on the
orientation of the N(6) substituent in
hypermodified nucleic acid base
N$^6$-(${N}$-glycylcarbonyl) adenine . . 551--556
Paul Bracken and
Rodney J. Bartlett Calculation of Gaussian Integrals Using
Symbolic Manipulation . . . . . . . . . 557--570
Enrico Clementi and
Giorgina Corongiu Note on the Atomic Correlation Energy 571--591
Yu. P. Kravchenko and
M. A. Liberman On the Application of Extended Precision
Arithmetic to Quantum Mechanical
Calculations . . . . . . . . . . . . . . 593--601
Michael Filatov and
Walter Thiel A Nonlocal Correlation Energy Density
Functional from a Coulomb Hole Model . . 603--616
Christian Kollmar Convergence Optimization of Restricted
Open-Shell Self-Consistent Field
Calculations . . . . . . . . . . . . . . 617--637
Branko S. Jursic The Computation of the Potential Energy
Surface for H$_2$ + OH $\rightarrow$
H$_2$O + H Using Ab Initio and Density
Functional Theory Methods . . . . . . . 639--644
Attila Kovács and
István Hargittai Hydrogen-bonding interactions of the
trifluoromethyl group:
2-Trifluoromethylvinyl alcohol . . . . . 645--652
Urmas Muinasmaa and
Peeter Burk and
Jaan Pentchuk Complexes Between Divalent Metals and
Carboxylic Acids: Semiempirical Study 653--658
Rudolf Polák and
Ivana Paidarová and
Philip J. Kuntz On the Fragmentation Dynamics of NH$_3$
$\rightarrow$ NH$_2$ + H. II
Diatomics-in-Molecules Potential Energy
Surfaces . . . . . . . . . . . . . . . . 659--668
Anonymous Guidelines for Electronic Submission . . I
Per-Olov Löwdin Introduction . . . . . . . . . . . . . . 1--2
Ruben Pauncz Reminiscences About Jean-Louis Calais 3--3
John Avery and
Wensheng Bian and
John Loeser and
Frank Antonsen Fourier Transform Approach to Potential
Harmonics . . . . . . . . . . . . . . . 5--14
Jan Linderberg Hybrids and Atomic Theory . . . . . . . 15--22
A. John Coleman The AGP Model for Fermion Systems . . . 23--30
I. Mayer Simple Proof of the Pairing Theorem . . 31--33
Andrzej J. Sadlej Constrained Solutions of the Eigenvalue
Problem in Truncated Basis Sets . . . . 35--38
Paul G. Mezey Quantum Similarity Measures and Löwdin's
Transform for Approximate Density
Matrices and Macromolecular Forces . . . 39--48
Zelek S. Herman On the Use of the Character Projection
Operator in the Determination of the
Symmetry of Molecular Orbitals and in
the Construction of Hybrid Bond Orbitals 49--56
Clemens C. J. Roothaan and
Shan-Tao Lai Calculation of 3n-j Symbols by
Labarthe's Method . . . . . . . . . . . 57--64
Dirk Andrae and
Juergen Hinze Numerical Electronic Structure
Calculations for Atoms. I Generalized
Variable Transformation and
Nonrelativistic Calculations . . . . . . 65--91
E. Ley-Koo and
C. F. Bunge and
R. Jáuregui Evaluation of Relativistic Atomic
Integrals Using Perimetric Coordinates 93--97
Vipin Srivastava Integer Quantum Hall Effect on Abacus 99--104
Paul G. Mezey A Proof of the Metric Properties of the
Symmetric Scaling-Nesting Dissimilarity
Measure and Related Symmetry Deficiency
Measures . . . . . . . . . . . . . . . . 105--109
John E. Harriman and
Douglas E. Hoch Locality of Exchange Matrices for Common
Gaussian Basis Sets . . . . . . . . . . 111--119
Manoj K. Mishra and
D. A. Padmavathi and
Herschel A. Rabitz Assessing the Options for Identifying
Critically Important Potential Surface
Regions: Applications to Nonadiabatic
Transitions . . . . . . . . . . . . . . 121--131
Maurice Kibler and
Levon G. Mardoyan and
George S. Pogosyan On a Generalized Oscillator System:
Interbasis Expansions . . . . . . . . . 133--148
Shigeru Arimoto and
Kenichi Fukui and
Hiromu Ohno and
Keith F. Taylor and
Paul G. Mezey Structural Analysis of Certain Linear
Operators Representing Chemical Network
Systems via the Existence and Uniqueness
Theorems of Spectral Resolution. III . . 149--163
P. Weinberger and
I. Turek and
L. Szunyogh The TB-LMTO Method and Its Relation to
the Screened KKR Method . . . . . . . . 165--188
Christer Enkvist and
David Edvardsson and
Sten Lunell Spin Coupling in Shake-Up Processes . . 189--196
G. G. Hall and
D. Rees Spherical Hybrids . . . . . . . . . . . 197--214
Douglas J. Klein and
Milan Randi\'c and
Darko Babi\'c and
Bono Lu\vci\'c and
Sonja Nikoli\'c and
Nenad Trinajsti\'c Hierarchical Orthogonalization of
Descriptors . . . . . . . . . . . . . . 215--222
Jean-Louis Calais and
Wolf Weyrich Finite and Infinite Born-von Kármán
Regions . . . . . . . . . . . . . . . . 223--227
Alejandro Palma Recurrence Relations and Closed Formulas
Connecting Franck--Condon Factors and
Squeezed States . . . . . . . . . . . . 229--232
Andrea Peluso and
Fabrizio Santoro and
Giuseppe Del Re Vibronic Coupling in Electronic
Transitions with Significant Duschinsky
Effect . . . . . . . . . . . . . . . . . 233--244
Fumitoshi Sato and
Yasuhiro Shigemitsu and
Isao Okazaki and
Shuuichi Yahiro and
Masahiro Fukue and
Shingo Kozuru and
Hiroshi Kashiwagi Development of a New Density Functional
Program for All-Electron Calculation of
Proteins . . . . . . . . . . . . . . . . 245--256
Holger Meißner and
E. Otto Steinborn Iterative Determination of Eigenvalues
of the Time-Independent Schrödinger
Equation by the Use of the Generalized
Bloch Equation . . . . . . . . . . . . . 257--268
Alexei M. Frolov and
Vedene H. Smith Jr. Exact Finite Series for the Few-Body
Auxiliary Functions . . . . . . . . . . 269--278
Nimrod Moiseyev Localization of Multiphoton
Ionization/Dissociation Resonance Wave
Functions in AC Fields . . . . . . . . . 279--285
Toshikatsu Koga and
Tomomi Tanabe and
Ajit J. Thakkar Radial Limit of Lithium Revisited . . . 287--290
J. V. Ortiz Partial third-order quasiparticle
theory: An application to the
photoelectron spectrum of S-tetrazine 291--299
Ana Martínez and
Alberto Vela and
Dennis R. Salahub Achieving reliability of calculations
for flat potential surfaces in density
functional theory: The case of Al$_4$
and Al$_4^{+1}$ . . . . . . . . . . . . 301--311
Hans Ågren and
Faris Gel'Mukhanov and
Christoph Liegener Band Theory vs. Exciton Theory
Interpretations of X-Ray Spectra of
Oligomers and Polymers . . . . . . . . . 313--332
Jozef Má\vsik and
Ján Urban and
Pavel Mach and
Ivan Huba\vc Applicability of multireference
many-body perturbation theory to the
Ne$_2^+$ molecule . . . . . . . . . . . 333--343
H. Guo and
J. Paldus Estimates of the Structure and
Dimerization Energy of Polyacetylene
from Ab Initio Calculations on Finite
Polyenes . . . . . . . . . . . . . . . . 345--360
Yuanhe Huang and
Mayumi Okada and
Kenichi Fukui and
Kazuyoshi Tanaka and
Hiroo Aoki and
Tokio Yamabe Mixing of triply degenerated molecular
orbitals in C$_{60}^{2-}$ and
C$_{60}^{3-}$ . . . . . . . . . . . . . 361--366
Au Chin Tang and
Fu Qiang Huang Electronic Structure of Icosahedral
Fullerenes . . . . . . . . . . . . . . . 367--371
O. Tapia and
V. Moliner and
J. Andrés A quantum electronic theory of chemical
processes --- The inverted energy
profile case: CH$_3^+$ + H$_2$ reaction 373--391
H.-Y. Zhu and
T. G. Schmalz and
D. J. Klein Alternant Boron Nitride Cages: A
Theoretical Study . . . . . . . . . . . 393--401
R. Lefebvre and
O. Atabek Gauges and fluxes in multiphoton
absorption by H$_2^+$ . . . . . . . . . 403--414
Göran Bergson and
Jean-Louis Calais and
Jorge Morales and
Yngve Öhrn Vibrational Motion in Isotopomers of the
HeH$^+$ Molecular Ion: An Application of
the Electron Nuclear Dynamics Method . . 415--424
Péter R. Surján Charge vs Spin Density Waves in the
Fullerene Polymer . . . . . . . . . . . 425--435
Anna Pohl and
Jean-Luc Brédas Influence of Silicon Atoms on the
$\pi$-Conjugation in Electroluminescent
Polymers . . . . . . . . . . . . . . . . 437--440
Peter B. Karadakov and
Michaela Ellis and
Joseph Gerratt and
David L. Cooper and
Mario Raimondi The Electronic Structure of Borabenzene:
Combination of an Aromatic $\pi$-Sextet
and a Reactive $\sigma$-Framework . . . 441--449
G. Berthier and
M. Defranceschi and
J. Navaza and
G. Tsoucaris Form Factors Directly Determined from
Momentum Space Hartree--Fock Solutions:
H$_2$ and Li$_2$ . . . . . . . . . . . . 451--457
Sylvio Canuto Electron Correlation Effects on the
Angular Momentum Anisotropies of the
Dipole Polarizabilities of the First-Row
Stable Atomic Anions . . . . . . . . . . 459--463
Michael S. Deleuze and
Lorenz S. Cederbaum Correlation Effects in the Valence X-Ray
Photoionization Spectra of Ethylene,
Butadiene, and Hexatriene . . . . . . . 465--481
Michael S. Deleuze and
Barry T. Pickup The Coupled Perturbed Electron
Propagator in the Two-Particle-Hole and
Extended Two-Particle-Hole Tamm--Dancoff
Approximations . . . . . . . . . . . . . 483--509
Gerald H. Lushington and
Pablo J. Bruna and
Friedrich Grein Electron-spin magnetic moments of the
$^2\Sigma^+$ ions Li$_2^+$, Li$_2^-$,
and Be$_2^+$: An ab initio ROHF study 511--521
Mariona Sodupe and
Vicenç Branchadell and
Antonio Oliva and
Juan Bertran Theoretical study of ScCO$_2^+$ . . . . 523--528
Zden\vek Slanina and
Shyi-Long Lee and
Ludwik Adamowicz C$_{80}$, C$_{86}$, C$_{88}$:
Semiempirical and Ab Initio SCF
Calculations . . . . . . . . . . . . . . 529--535
Kersti Hermansson and
Michael Probst Correlation Between Intramolecular Bond
Distances and Stretching Vibrations for
Polar Molecules: An Ab Initio Study . . 537--546
Richard D. Harcourt Valence Bond Studies of the $D_{2h}$
Isomer of $O_4$: An Interim Report . . . 547--555
Pavel Neogrády and
Vladimir Kellö and
Miroslav Urban and
Andrzej J. Sadlej Ionization Potentials and Electron
Affinities of Cu, Ag, and Au: Electron
Correlation and Relativistic Effects . . 557--565
G. Berthier and
R. Savinelli and
A. Pullman Theoretical Study of the Binding of the
Chloride Anion to Water and Alcohols . . 567--574
Leif A. Eriksson and
Olga L. Malkina and
Vladimir G. Malkin and
Dennis R. Salahub Investigation of Mössbauer Parameters for
a Set of Iodine Compounds Using
Gradient-Corrected Density Functional
Theory . . . . . . . . . . . . . . . . . 575--583
Milan Randi\'c Resonance in Catacondensed Benzenoid
Hydrocarbons . . . . . . . . . . . . . . 585--600
Marcel Nooijen and
Rodney J. Bartlett Analysis of Long-Range Effects in
Many-Body Correlation Approaches for
One-Dimensional Periodic Systems . . . . 601--614
Edward H. Younk and
A. Barry Kunz An Ab Initio Investigation of the
Electronic Structure of Lithium Azide
(LiN$_3$), Sodium Azide (NaN$_3$), and
Lead Azide (Pb (N$_3$)$_2$) . . . . . . 615--621
M. Seel Core-Level Shifts and Their Relation to
Surface Effects and Dimensionality of a
System . . . . . . . . . . . . . . . . . 623--629
Janos J. Ladik Correlation-Corrected Energy Band
(Level) Structures of Low-Dimensional
Systems . . . . . . . . . . . . . . . . 631--635
Kazuyoshi Tanaka and
Hiroki Ago and
Tokio Yamabe and
Kenji Okahara and
Mayumi Okada Bond Alternation in Carbon Nanotubes
Including $\sigma$-Electrons . . . . . . 637--644?
Peter Fulde and
Patrick Unger and
Jun-Ichi Igarashi Spectral Densities of Infinite Systems
with Strong Electron Correlations . . . 645--653
Sven Larsson and
Lucia Rodriguez-Monge Conductivity in Polyacetylene. VI.
Semiconductor-Metal Transition of
Alkali-Doped Polymer . . . . . . . . . . 655--665
Karl-Fredrik Berggren and
Chuan-Kui Wang Different Orbitals for Different
Electrons in a System of Intersecting
Quantum Wires . . . . . . . . . . . . . 667--673
Lawrence J. Dunne and
John N. Murrell and
Erkki J. Brändas Off-Diagonal Long-Range Order,
$\eta$-Pairing, and Friedel Oscillations
in High T$_c$ Cuprate Superconductors
and the Ground State of the Extended
Hubbard Model . . . . . . . . . . . . . 675--684
Karl Jug and
André M. Schmidt and
Heiko Gerwens Electrostatic Model Calculations on
Multiple Adsorption at NaCl Surfaces . . 685--693
N. H. March Some Cluster and Condensed-Phase
Properties of Light Elements: B to P . . 695--707
I. Flamant and
J. Delhalle and
J. G. Fripiat Numerical Study of the Exchange Effects
in the Valence and Core Energy Bands of
the Metallic Lithium Chain . . . . . . . 709--718
H. O. Karlsson and
G. L. Bendazzoli and
O. Goscinski and
S. Evangelisti Density of States of Alternant Cyclic
Polyenes (CH)N by a Direct Lanczos
Method . . . . . . . . . . . . . . . . . 719--728
Arvids Stashans and
Sten Lunell Semiempirical Calculations on WO$_3$ and
M$_x$WO$_3$ Crystals (M = H, Li, Na) . . 729--735
Yulia V. Novakovskaya and
Nikolai F. Stepanov The Problem of Small Negatively Ionized
Water Clusters . . . . . . . . . . . . . 737--748
Lars G. M. Pettersson and
Hans Ågren and
Britta L. Schürmann and
Andreas Lippitz and
Wolfgang E. S. Unger Assembly and Decomposition of Building
Blocks to Analyze Polymer NEXAFS Spectra 749--765
Leonardo Pardo and
Harel Weinstein On the Structure and Activity of
Membrane Receptors: A Computational
Simulation of Ligand-Triggered
Activation in a Model 5-HT$_{1A}$
Receptor . . . . . . . . . . . . . . . . 767--780
Marshall G. Cory and
Krassimir K. Stavrev and
Michael C. Zerner An Examination of the Electronic
Structure and Spectroscopy of High- and
Low-Spin Model Ferredoxin via Several
SCF and CI Techniques . . . . . . . . . 781--795
Leo Klasinc and
Ljiljana Pa\vsa-Toli\'c and
Dra\vzen Viki\'c-Topi\'c and
Jan V. Knop and
Sean P. McGlynn Long-range electronic interactions in
androstanediones . . . . . . . . . . . . 797--803
Tanja van Mourik and
Robert Jan Vos and
Joop H. van Lenthe and
Frans B. van Duijneveldt Removal of dependencies from nearly
complete basis sets. Calculations on the
helium dimer . . . . . . . . . . . . . . 805--815
Jayanta Sarkar and
Manas Banerjee and
Asok K. Mukherjee Lucas Sequences and Fibonacci Triads of
Graphs in PMO Calculation on the
Charge-Transfer Bands of a Series of EDA
Complexes: Correlation with Experimental
and AM1 Results . . . . . . . . . . . . 817--825
Rafael Almeida and
Daniel A. Morales Exact Solution to a General Quantum
Mechanical Problem with Time-Dependent
Boundary Conditions . . . . . . . . . . 827--833
Jacek Karwowski and
Oscar N. Ventura and
Ma\lgorzata Bancewicz Density of Levels in Vibrational Spectra
of Molecules . . . . . . . . . . . . . . 835--842
Sidi Mohamed Mekelleche and
Abdellatif Baba-Ahmed Calculation of the One-Electron
Two-Center Integrals Over Slater-Type
Orbitals by Means of the Ellipsoidal
Coordinates Method . . . . . . . . . . . 843--852
O. V. Sizova and
V. I. Baranovski and
N. V. Ivanova and
A. I. Panin Semiempirical Calculations of Electronic
Spectra of Ru(II) and Ru(III) Compounds
in Restricted Active Space CI
Approximation . . . . . . . . . . . . . 853--860
Robert L. Bell and
Deni L. Taveras and
Thanh N. Truong and
Jack Simons A Direct Ab Initio Dynamics Study of the
Water-Assisted Tautomerization of
Formamide . . . . . . . . . . . . . . . 861--874
Nick Gonzales and
Jack Simons $^{13}$C carbonyl chemical shielding
tensors: Comparing SCF, MBPT (2), and
DFT predictions to experiment . . . . . 875--894
V. Nolting and
W. S. Verwoerd Extrapolation of real-space quantum
chemical calculations from finite-size
supercells to the ideal infinite system.
III. Application to two-dimensional
systems . . . . . . . . . . . . . . . . 895--911
Frank E. Harris New Approach to Calculation of the Leaky
Aquifer Function . . . . . . . . . . . . 913--916
Tapan K. Ghanty and
Swapan K. Ghosh Density Functional Study of the
Relationship Between Energy, Hardness,
and Polarizability of Molecules in
Nonequilibrium Situations . . . . . . . 917--926
J. C. Pinheiro and
A. B. F. Da Silva and
M. Trsic Generator Coordinate Hartree--Fock
Method Applied to the Choice of a
Contracted Gaussian Basis for the
Second-Row Atoms . . . . . . . . . . . . 927--934
H. Ta\cseli and
A. Zafer Bessel Basis with Applications:
$N$-Dimensional Isotropic Polynomial
Oscillators . . . . . . . . . . . . . . 935--947
H. Ta\cseli Modified Laguerre Basis for
Hydrogen-like Systems . . . . . . . . . 949--959
Jacob Katriel Products of Class Sums of the Symmetric
Group: Rules of Partial Elimination . . 961--979
Daren Guan and
Xizhang Yi and
Shiliang Ding and
Benhui Yang Application of the Lie Algebraic
Approach to Diffractionally and
Rotationally Inelastic Molecule-Surface
Scattering . . . . . . . . . . . . . . . 981--989
D. W. Gilmore and
P. M. Kozlowski and
D. B. Kinghorn and
L. Adamowicz Analytic First Derivatives for
Explicitly Correlated, Multicenter,
Gaussian Geminals . . . . . . . . . . . 991--999
S. A. Alexander and
R. L. Coldwell Atomic Wave Function Forms . . . . . . . 1001--1022
Jeremy N. S. Evans and
C. R. Bowers Biomolecular NMR Spectroscopy . . . . . 1023
Anonymous Guidelines for Electronic Submission . . XI
Anonymous Volume Table of Contents . . . . . . . . I
R. López-Boada and
R. Pino and
E. V. Ludeña Explicit Expressions for T$_s[\rho]$ and
E$_x[\rho]$ by Means of Padé Approximants
to Local-Scaling Transformations . . . . 1025
R. M. Shroll and
W. D. Edwards Restricted CIS Gradients via CPHF
Equations . . . . . . . . . . . . . . . 1037
I. B. Bersuker and
M. K. Leong and
J. E. Boggs and
R. S. Pearlman A Method of Combined Quantum Mechanical
(QM)/Molecular Mechanics [MM] Treatment
of Large Polyatomic Systems with Charge
Transfer Between the QM and MM Fragments 1051
F. T. Newman A very accurate grid method for the
solution of Schrödinger equations: The
helium ground state . . . . . . . . . . 1065--1078
E. De Prunelé Power Series with Rational Coefficients
for Two-Electron Atom Energies . . . . . 1079--1089
A. Derecskei-Kovacs and
D. S. Marynick Nonempirical Wave Functions for Very
Large Molecules. III. Extension of the
PRDDO/M and PRDDO/M/FCP Method to
Main-Row Elements Ga--Br . . . . . . . . 1091
V. Sreedhara Rao and
A. K. Chandra A Study of Bond-Cleavage and
Bond-Formation Processes in Some Simple
Metathesis Reactions . . . . . . . . . . 1099--1106
N. S. Mosyagin and
A. V. Titov and
Z. Latajka Generalized Relativistic Effective Core
Potential: Gaussian Expansions of
Potentials and Pseudospinors for Atoms
Hg Through Rn . . . . . . . . . . . . . 1107--1122
J. Oberbrodhage and
H. Morgner and
O. Tapia and
H. O. G. Siegbahn Molecular Dynamics Simulation of the
Free Surface of Liquid Formamide . . . . 1123--1131
C. Enkvist Strategies and Applications in Quantum
Chemistry: From Molecular Astrophysics
to Molecular Engineering. Edited by Y.
Ellinger and M. Defranceschi . . . . . . 1133
Anonymous Volume Title Page . . . . . . . . . . . 1135
Anonymous Introduction . . . . . . . . . . . . . . 1--5
A. Holas and
N. H. March Force Balance Equations in Inhomogeneous
Classical and Quantal Liquids . . . . . 21--29
U. Fano Evolution of Atomic-Molecular
Eigenchannels . . . . . . . . . . . . . 31--33
Haruo Hosoya Back-of-envelope derivation of the
analytical formulas of the atomic wave
functions of a $D$-dimensional atom . . 35--42
Péter R. Surján and
C. Pérez Del Valle and
Luis Lain Third-Order Many-Body Perturbation
Theory for Intermolecular Interactions.
I. Hartree--Fock Level . . . . . . . . . 43--51
O. Atabek Nonadiabatic Effects in Multiphoton
Dissociation Dynamics . . . . . . . . . 53--61
Herbert A. Früchtl and
Rick A. Kendall and
Robert J. Harrison and
Kenneth G. Dyall An Implementation of RI-SCF on Parallel
Computers . . . . . . . . . . . . . . . 63--69
Z.-G. Yi and
D. Bek\vsi\'c and
D. A. Micha Time Evolution of CO Vibrational
Populations During Photodesorption by
Light Pulses . . . . . . . . . . . . . . 71--83
János Pipek and
Imre Varga Statistical Electron Densities . . . . . 85--93
T. Grabo and
E. K. U. Gross The Optimized Effective Potential Method
of Density Functional Theory:
Applications to Atomic and Molecular
Systems . . . . . . . . . . . . . . . . 95--110
R. Lefebvre Adiabaticity and Gauge Transformations
for an Oscillator Coupled to a
Single-Mode Field . . . . . . . . . . . 111--119
Lawrence R. Pratt and
Gregory J. Tawa and
Gerhard Hummer and
Angel E. García and
Steven A. Corcelli Boundary Integral Methods for the
Poisson Equation of Continuum Dielectric
Solvation Models . . . . . . . . . . . . 121--141
Gregory J. Tawa and
Richard L. Martin and
Lawrence R. Pratt Reaction Field Spectral Shifts with
Semiempirical Molecular Orbital Theory 143--155
Per-Olov Löwdin Some Aspects on the Development of the
Natural Sciences and Their Importance
for Modern Society and for Our Global
Environment . . . . . . . . . . . . . . 157--169
Guan-Zhi Ju and
Ning Ju On Intra- and Interpair Electron
Correlation in LiF$_2$ . . . . . . . . . 171--174
David E. Parry Ab Initio Propagator Analysis of the
Valence Double-Ionization Spectra of
Propyne . . . . . . . . . . . . . . . . 175--182
Maciej Gutowski and
Piotr Skurski and
Kenneth D. Jordan and
Jack Simons Energies of Dipole-Bound Anionic States 183--191
Brett I. Dunlap Accurate Density-Functional Calculations
on Large Systems . . . . . . . . . . . . 193--203
Peter Politzer and
Jorge M. Seminario and
Monica C. Concha and
Angélica G. Zacariás Density-Functional Investigation of Some
Decomposition Routes of Methyl Nitrate 205--210
L. Zülicke and
F. Ragnetti and
R. Neumann and
Ch. Zuhrt Ionized van der Waals Systems: Structure
and Interactions . . . . . . . . . . . . 211--222
Miguel Castro The role of the Jahn--Teller distortions
on the structural, binding, and magnetic
properties of small Fe$_n$ clusters, $n
\leq 7$ . . . . . . . . . . . . . . . . 223--230
S. Arulmozhiraja and
P. Kolandaivel Studies of Chemical Hardness and
Chemical Potential on Isomers and
Hardness Profiles of Hydrogen-Bonded
Systems . . . . . . . . . . . . . . . . 231--242
M. S. Miao and
P. E. Van Camp and
V. E. Van Doren and
J. J. Ladik and
J. W. Mintmire An LDA Calculation of the Conformation
and Electronic Structure of
Polytetrafluoroethylene . . . . . . . . 243--246
Tian-Lang Chen and
Shen-Xiu Xiao and
Ping Li Studies on the Electronic Structure and
Chemical Bond of Urea-Nitrate . . . . . 247--248
Carlos Kubli-Garfias and
Ricardo Vazquez and
Jesús Mendieta Comparative AM1 Study of the Electronic
Structure of Etiocholanes . . . . . . . 249--254
Branko S. Jursic Computation of Some Ionization
Potentials for Second-Row Elements by Ab
Initio and Density Functional Theory
Methods . . . . . . . . . . . . . . . . 255--261
Branko S. Jursic Computation of Geometries and
Frequencies of Singlet and Triplet
Nitromethane with Density Functional
Theory Using Gaussian-Type Orbitals . . 263--269
Seán E. McGlynn and
Robert J. Livingston The Distribution of Polynuclear Aromatic
Hydrocarbons Between Aquatic Plants and
Sediments . . . . . . . . . . . . . . . 271--283
Matthias Ernzerhof and
John P. Perdew and
Kieron Burke Coupling-Constant Dependence of
Atomization Energies . . . . . . . . . . 285--295
E. A. Boudreaux and
E. Baxter QR-SCMEH-MO calculations on lanthanide
systems. IV. The [SmCp*]$_4$ cluster . . 297--300
Masaki Mitani and
Yuriko Aoki and
Akira Imamura Geometry Optimization of Polymers by the
Elongation Method . . . . . . . . . . . 301--323
Yuriko Aoki and
Tomofumi Tada and
Akira Imamura Molecular Orbital Approach to the
Peierls Instability in Polyenes and Its
Application to Model Crystals of
Charge-Transfer Complexes . . . . . . . 325--336
Shyi-Long Lee and
Chung-Kung Lee Heterogeneous Reactions Over Fractal
Surfaces: A Multifractal Scaling
Analysis . . . . . . . . . . . . . . . . 337--350
Wolfgang Förner Davydov Solitons in Proteins . . . . . . 351--377
Janos Ladik Outlines of a General Framework of
Cancer Initiation in the Cell . . . . . 379--385
B. Bor\vstnik and
D. Pumpernik and
D. Lukman Computer Simulation of DNA Sequential
Correlations . . . . . . . . . . . . . . 387--392
S. G. Christov Two Approaches to Stochastic Rate Theory 393--401
Pranab Sarkar and
S. P. Bhattacharyya Tunneling Dynamics of One- and
Two-Dimensional Cubic Oscillators with
Randomly Fluctuating Harmonic Force
Constants: A Numerical Experiment . . . 403--409
Marie-Bernadette Lepetit and
Lilian Lafon and
Xavier Lafage Box Orbitals for Extended Systems . . . 411--420
Britt Friis-Jensen and
Sten Rettrup and
C. R. Sarma Indexing Scheme for Classes of ${\cal
S}_N$; Partitions of $N$ . . . . . . . . 421--426
E. I. Proynov and
S. Sirois and
D. R. Salahub Extension of the LAP Functional to
Include Parallel Spin Correlation . . . 427--446
Fujiang Ding and
Liangfu Zhang HNNH$_3$, A New Possible Isomer of
N$_2$H$_4$: An Ab Initio Study . . . . . 447--452
Kiyoshi Tanaka and
Helge Johansen On the electronic structure of
Cu(H$_2$O)$_6$$^{2+}$ . . . . . . . . . 453--458
Shu-Hui Cai and
Chun-Wan Liu Studies on the Band Structures of Some
Low-Temperature Superconductors . . . . 459--472
E. B. Starikov Polyiodide Chains in Crystalline Organic
Iodides: Ab Initio Hartree--Fock Crystal
Orbital Study . . . . . . . . . . . . . 473--479
V. Gineityte Interpretation of Energy Bands of
Polyethylene in Terms of Effective
Interactions Between First- and
Second-Neighboring CH$_2$ Groups . . . . 481--494
K. Runge and
J. R. Sabin Introduction to the Workshop on
Properties of Molecules in Strong
Magnetic Fields . . . . . . . . . . . . 495--496
Anonymous List of participants . . . . . . . . . . 497--499
P. Schmelcher and
L. S. Cederbaum Molecules in Strong Magnetic Fields:
Some Perspectives and General Aspects 501--511
Yu. P. Kravchenko and
M. A. Liberman Application of Gaussian-Type Basis Sets
to Ab Initio Calculations in Strong
Magnetic Fields . . . . . . . . . . . . 513--522
Matthew D. Jones and
Gerardo Ortiz and
David M. Ceperley Many-Body Approaches to Atoms and
Molecules in External Magnetic Fields 523--552
P. Schmelcher Exploring the Topology of Potential
Energy Surfaces of the H$_2^+$ Ion in
the Presence of a Strong Magnetic Field 553--560
Keith Runge and
John R. Sabin Electronic Properties of H$_2^+$, H$_2$,
and LiH in High Magnetic Fields . . . . 561--570
Remy Jost Magnetic Field Control of Molecular
Dissociation Energies . . . . . . . . . 571--580
Brian Kendrick The Effects of Pseudomagnetic Fields in
Molecular Spectra and Scattering . . . . 581--597
William A. Parkinson and
Jens Oddershede Response Function Analysis of Magnetic
Optical Rotation . . . . . . . . . . . . 599--605
Andrew W. Maverick and
Leslie G. Butler Chemical Systems for Exploration of High
Magnetic Field Effects . . . . . . . . . 607--611
André D. Bandrauk and
J. Ruel and
Tao Zuo and
Hengtai Yu Controlling Electrons with Intense Laser
and Magnetic Fields . . . . . . . . . . 613--617
Johndale C. Solem and
Maurice G. Sheppard Experimental Quantum Chemistry at
Ultrahigh Magnetic Fields: Some
Opportunities . . . . . . . . . . . . . 619--628
N. S. Sullivan Molecular Spectroscopy at Very High
Magnetic Fields . . . . . . . . . . . . 629--633
James W. King and
Stephen P. Molnar Correlation of Organic Diamagnetic
Susceptibility with Structure via the
Integrated Molecular Transform . . . . . 635--645
Anonymous Volume Table of Contents . . . . . . . . I
H. Le Rouzo Multipole Expansion of Cartesian
Gaussian Orbitals About a New Origin . . 647--653
N. M. Avram and
Gh. E. Dr\uag\uanescu Franck--Condon Factors for the Morse
Potential . . . . . . . . . . . . . . . 655--660
Yi-Xuan Wang and
Yu-Xiang Bu and
Cong-Hao Deng Effect of Different Subsets on
Convergence Patterns of Hyperspherical
Harmonic Expansion for the S States of
the Helium Atom . . . . . . . . . . . . 661--668
Zbigniew Zimpel and
Paul G. Mezey Molecular Geometry and Symmetry from a
Differential Geometry Viewpoint . . . . 669--678
Thomas Krüger EPR Correlations in the Molecular Domain 679--687
R. H. Abu Eittah and
M. M. Hamed and
A. A. Mohamed Electronic Absorption Spectra of Some
Nicotinamides and Nicotinic Acids.
Molecular Orbital Treatment . . . . . . 689--701
Ming Li Role of oxygen content in electronic
structures of Ba$_{0.6}$ K$_{0.4}$
BiO$_{3-\delta}$ . . . . . . . . . . . . 703--710
Ming-Ju Huang and
John D. Watts and
Nicholas Bodor Theoretical studies of inclusion
complexes of $\beta$-cyclodextrin with
methylated benzoic acids . . . . . . . . 711--719
Johan Wouters and
François Durant and
Beno\^\it Champagne and
Jean-Marie André Electronic Properties of Flavins:
Implications on the Reactivity and
Absorption Properties of Flavoproteins 721--733
E. R. Pike and
S. Sarkar and
E. Deumens The Quantum Theory of Radiation . . . . 735--735
N. Flocke Symmetric group approach to relativistic
CI. IV. Representations of one-electron
spin operators and their products in a
symmetric group-adapted basis of
$N$-electron spin functions . . . . . . 737--737
Anonymous Volume Title Page . . . . . . . . . . . 739
John L. Graves Generalized Double Exponential Potential
Functions for Diatomic Molecules . . . . 1--8
S. S\vuba and
M. A. Whitehead Spontaneous Symmetry Breaking and
Electron Correlation . . . . . . . . . . 9--17
Siqun Huang and
Jonathan E. Kenny A method to evaluate the Sachs formula 19--36
L. F. Chibotaru and
F. Cimpoesu Vibronic Instability of Molecular
Configurations in, the
Hartree--Fock--Roothaan Approximation 37--48
Alexander A. Tulub and
Evgenii K. Skaletskii and
Vassilii E. Stefanov Quantum Field Lability Indexes of
Ligands for Predicting Some Properties
of Platinum Complexes . . . . . . . . . 49--57
E. Buendía and
F. J. Gálvez and
A. Sarsa Hartree--Fock wave functions with a
modified GTO basis for atoms . . . . . . 59--64
Ramon M. Sosa and
Patricia Gardiol Electronic Structure and Properties of
the Carbonyls TiCO, and Ti$_7$CO and
Carbenes TiCH$_2$ and Ti$_7$CH$_2$ by
Density Functional Methods . . . . . . . 65--73
Branko S. Jursic An Accurate Evaluation of Activation
Barriers for Hydrogen Abstraction
Reactions with Becke's 88 Density
Functional Theory and High-Level G1 and
G2 Ab Initio Methods . . . . . . . . . . 75--82
Stefano Evangelisti An ab initio study of the N$_8$ C$_{12}$
heterofullerene . . . . . . . . . . . . 83--88
Benhui Yang and
Shenglu Lin and
Shiliang Ding Semiclassical Calculation of Rotational
Excitation of Atom-Symmetric Top
Scattering . . . . . . . . . . . . . . . 89--96
C. Valdemoro and
M. P. De Lara-Castells and
R. Bochicchio and
E. Perez-Romero Relevant Space Within the Spin-Adapted
Reduced Hamiltonian Theory. I. Study of
the BH Molecule . . . . . . . . . . . . 97--105
C. Valdemoro and
M. P. De Lara-Castells and
R. Bochicchio and
E. Pérez-Romero Relevant space within the spin-adapted
reduced Hamiltonian theory. II. Study of
the $\pi$ cloud in benzene and
naphthalene . . . . . . . . . . . . . . 107--119
Juan Carlos Paniagua and
Albert Moyano Localization-Consistent Electronic
Energy Partitions . . . . . . . . . . . 121--126
S. Kh. Samvelyan $N$-Representability of Diagonal
Elements of Second-Order Reduced Density
Matrices . . . . . . . . . . . . . . . . 127--142
Herbert F. M. Dacosta and
Milan Trsic and
Alfredo M. Simas Hydrogen-Type Orbitals in Terms of
Gaussian Functions . . . . . . . . . . . 143--150
Dage Sundholm and
Edgar Ottschofski Relativistic multiconfiguration
Hartree--Fock by means of direct
perturbation theory . . . . . . . . . . 151--158
Daren Guan and
Shiliang Ding and
Benhui Yang and
Xizhang Yi Lie algebraic approach to the collinear
collisions between two diatomic
molecules . . . . . . . . . . . . . . . 159--165
Luis Serrano-Andrés and
Markus P. Fülscher and
Gunnar Karlström Solvent Effects on Electronic Spectra
Studied by Multiconfigurational
Perturbation Theory . . . . . . . . . . 167--181
O. V. Sizova and
V. I. Baranovski and
N. V. Ivanova and
A. I. Panin Electronic Structure and Spectra of
Ruthenium Binuclear Complexes: Localized
Versus Delocalized Model . . . . . . . . 183--193
Stanislav Ivanov Erratum: Simple modification of the
Lee--Yang--Parr correlation functional
to satisfy exact nonuniform scaling
requirements . . . . . . . . . . . . . . 195--195
Kakali Datta and
Asok K. Mukherjee Method for construction of
characteristic polynomials via graph
linearization . . . . . . . . . . . . . 199--204
J. Morales and
J. J. Peña and
P. Portillo and
G. Ovando and
V. Gaftoi Generalization of the Blanchard's rule 205--211
Alejandro Saenz and
Tanja Asthalter and
Wolf Weyrich Methods for the calculation of
spherically averaged Compton profiles
with GTOs . . . . . . . . . . . . . . . 213--223
Maria Barysz and
Andrzej J. Sadlej and
Jaap G. Snijders Nonsingular two/one-component
relativistic Hamiltonians accurate
through arbitrary high order in
$\alpha^2$ . . . . . . . . . . . . . . . 225--239
R. L. Pavlov and
J. Maruani and
Ya. I. Delchev and
R. McWeeny Density functional theory for open-shell
systems using a local-scaling
transformation scheme. I. Single-density
energy functional . . . . . . . . . . . 241--256
R. L. Pavlov and
F. E. Zakhariev and
A. I. Delchev and
J. Maruani Density functional theory for open-shell
systems using a local-scaling
transformation scheme. II.
Euler--Lagrange equation for $f(r)$
versus that for $\rho(r)$ . . . . . . . 257--268
E. Ley-Koo and
K. P. Volke-Sepúlveda The helium atom in a semi-infinite space
limited by a paraboloidal boundary . . . 269--275
J. G. Ramos and
A. R. Vasconcellos and
Roberto Luzzi Physicochemical aspects of an industrial
process . . . . . . . . . . . . . . . . 277--285
F. A. Matsen and
L. L. Campbell The Freeon Theory of Magnetism. I. The
Heisenberg Interaction . . . . . . . . . 287--297
F. A. Matsen and
L. L. Campbell The Freeon Theory of Magnetism. II.
Molecular Magnets . . . . . . . . . . . 299--304
Pancracio Palting Harmonic Oscillator Tensors. IV. A
Tensorial Approach to Internal Rotations
in Molecules . . . . . . . . . . . . . . 305--315
Amlan K. Roy and
Ranbir Singh and
B. M. Deb Density Functional Calculations on
Triply Excited States of Lithium
Isoelectronic Sequence . . . . . . . . . 317--332
Michael C. Böhm and
Joachim Schulte and
Johannes Schütt and
Thomas Schedel-Niedrig and
Harald Werner and
Robert Schlögl Ba$_x$C$_{60}$ fullerides: $\pi$
Electronic peculiarities of the C$_{60}$
molecule and their consequences for the
solid state . . . . . . . . . . . . . . 333--373
Olle Matsson Book Review: \em The reaction path in
chemistry: current approaches and
perspectives, D. Heidrich, Editor . . . 375--375
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . 377--377
Gérard G. Emch Foundations of Quantum Mechanics:
Building on von Neumann's Heritage . . . 379--387
William G. Faris Does Quantum Probability Predict
Frequency? . . . . . . . . . . . . . . . 389--398
Michael E. Kellman Nonrigid Systems in Chemistry: A Unified
View . . . . . . . . . . . . . . . . . . 399--409
Norman H. March and
Sabre Kais Kinetic Energy Functional Derivative for
the Thomas--Fermi Atom in $D$ Dimensions 411--413
N. Trinajsti\'c and
S. Nikoli\'c and
Z. Mihali\'c On Computing the Molecular Detour Matrix 415--419
D. J. Klein and
H. Zhu and
R. Valenti and
M. A. Garcia-Bach Many-Body Valence-Bond Theory . . . . . 421--438
David L. Cooper and
Thorstein Thorsteinsson and
Joseph Gerratt Fully Variational Optimization of Modern
VB Wave Functions Using the CASVB
Strategy . . . . . . . . . . . . . . . . 439--451
Daniel Sánchez-Portal and
Pablo Ordejón and
Emilio Artacho and
José M. Soler Density-Functional Method for Very Large
Systems with LCAO Basis Sets . . . . . . 453--461
O. Dolgounitcheva and
V. G. Zakrzewski and
J. V. Ortiz Comparison of Electron Propagator
Methods for Calculating Electron
Detachment Energies of Anions . . . . . 463--469
H. Kawabe and
K. Kodama and
H. Nagao and
K. Nishikawa Finite Temperature Ab Initio Calculation
by Path Integral Monte Carlo Method . . 471--476
Thomas L. Beck Real-Space Multigrid Solution of
Electrostatics Problems and the
Kohn--Sham Equations . . . . . . . . . . 477--486
R. Lefebvre and
A. Palma Floquet Quasi-Energies and
Eigenfunctions of the Parabolic Barrier 487--497
Katarzyna Tkacz-\'Smiech and
W. S. Ptak Maximum Principles in DFT from
Reciprocal Variational Problem . . . . . 499--501
S. Chelkowski and
C. Foisy and
A. D. Bandrauk Exact Numerical Calculations of
Dissociative-ionization of Molecular
ions in Intense Laser Fields:
Non-Born--Oppenheimer Dynamics . . . . . 503--512
Song-Tao Dai and
Peter Winkler A Quadrature Formula for Correlation
Integrals . . . . . . . . . . . . . . . 513--518
Gustavo A. Arteca Shape Transitions in Polymer Mushrooms
Compressed by a Finite-Size Obstacle . . 519--530
J. Bernholc and
E. L. Briggs and
D. J. Sullivan and
C. J. Brabec and
M. Buongiorno Nardelli and
K. Rapcewicz and
C. Roland and
M. Wensell Real-Space Multigrid Methods for
Large-Scale Electronic Structure
Problems . . . . . . . . . . . . . . . . 531--543
Yasuyuki Ishikawa and
Konrad Koc Relativistic Many-Body Perturbation
Calculations for Zn and Cd and Their
Singly Ionized Ions . . . . . . . . . . 545--554
Donald R. Beck Hyperfine Structure Constants of $(d +
s)^3$ States in La I and the Zr II and
Hf II Isoelectronic Sequences . . . . . 555--564
Jonathan C. Boettger Scalar-relativistic LCGTO DFT
calculations for atoms using the
Douglas--Kroll transformation . . . . . 565--574
S. Kotochigova and
H. Levine and
I. Tupitsyn Correlated Relativistic Calculation of
the Giant Resonance in the Gd$_3^+$
Absorption Spectrum . . . . . . . . . . 575--584
Joseph M. Paikeday Effective Potential for $e$-Atom
Scattering by DCS Minimization at
Intermediate Energies . . . . . . . . . 585--590
Charles A. Weatherford and
Mei Dong and
Bidhan C. Saha Low-energy electron scattering from a
model H$_2$ potential using finite
elements in two dimensions . . . . . . . 591--600
T. Levitina and
E. J. Brändas Scattering by a Potential Separable in
Ellipsoidal Coordinates . . . . . . . . 601--608
Jerzy Cioslowski and
Xiang Gao Transannular interactions in
S$_8$$^{2+}$ and Se$_8$$^{2+}$: Reality
or artifact? . . . . . . . . . . . . . . 609--616
O. Atabek Laser-induced alignment dynamics in
multiphoton dissociation of H$_2^+$ . . 617--624
J. R. Sambrano and
J. Andrés and
A. Beltrán and
F. R. Sensato and
E. R. Leite and
F. M. L. G. Stamato and
E. Longo An ab initio study of oxygen vacancies
and doping process of Nb and Cr atoms on
TiO$_2$ (110) surface models . . . . . . 625--631
K. Fink and
C. Wang and
V. Staemmler Ab initio calculations of the magnetic
exchange coupling in sulfur-bridged
binuclear Ni(II) complexes . . . . . . . 633--641
William R. Rocha and
Wagner B. De Almeida Reaction path for the insertion reaction
of SnCl$_2$ into the Pt\singlebondCl
bond: An ab initio study . . . . . . . . 643--650
G. P. Das and
D. S. Dudis Study of Ground and Excited States of
Doped Polyacetylene . . . . . . . . . . 651--654
J. Hernández-Rojas and
A. Ruiz and
J. Bretón and
J. M. Gomez Llorente Free and hindered rotations in
endohedral C$_{60}$ fullerene complexes 655--663
Takao Kobayashi and
Kotoku Sasagane and
Kizashi Yamaguchi Calculation of Frequency-Dependent
Polarizabilities for Open-Shell Systems
at the Second-Order Mòller--Plesset
Perturbation Theory Level Based on the
Quasi-Energy Derivative Method . . . . . 665--677
Denis Jacquemin and
Beno\^\it Champagne and
Jean-Marie André Electron Correlation Effects upon the
Static (Hyper)polarizabilities of
Push-Pull Conjugated Polyenes and
Polyynes . . . . . . . . . . . . . . . . 679--688
Beno\^\it Champagne Vibrational Versus Electronic First
Hyperpolarizabilities of Mono- and
Disubstituted Benzenes: An Ab Initio
Coupled Hartree--Fock Investigation . . 689--696
Hidemi Nagao and
Koji Ohta and
Masayoshi Nakano and
Kizashi Yamaguchi Theoretical Studies of Second
Hyperpolarizability by Path Integral
Method: Effects of External Magnetic
Field . . . . . . . . . . . . . . . . . 697--707
João M. Marques Cordeiro C\singlebondH\dottedbondO and
N\singlebondH\dottedbondO hydrogen bonds
in liquid amides investigated by Monte
Carlo simulation . . . . . . . . . . . . 709--717
Mónica Oliva and
Vicent S. Safont and
Juan Andrés and
Raquel Castillo and
Vicente Moliner Understanding the Mechanism of the
Addition of Organomagnesium Reagents to
2-Hydroxypropanal: An Ab Initio
Molecular Orbital Analysis . . . . . . . 719--728
R. Castillo and
J. Andrés and
V. Moliner and
V. S. Safont and
M. Oliva A semiempirical study on the
ring-opening process for the
cyclopropanone,
2,2-dimethylcyclopropanone,
trans-2,3-di-tert-butylcyclopropanone, and spiro(bicyclo[2.2.1]heptane-2.1$\prime$-cyclopropan)-2$\prime$-one systems in solution 729--738
Shogo Sakai Ab Initio Studies on the Ziegler-Natta
Polymerization Mechanisms of Ethylene
and Propylene. Role of Cocatalysis and
Stereoregulation . . . . . . . . . . . . 739--747
Jorge M. Seminario and
James M. Tour Systematic study of the lowest energy
states of Au$_n$ $(n = 1{\rm --}4)$
using DFT . . . . . . . . . . . . . . . 749--758
Leonid Gorb and
Jerzy Leszczynski Ab Initio Prediction of the Geometry and
IR Frequencies of the Mono- and
Dihydrated Complexes of the
Oxo-amino-Tautomers of Guanine . . . . . 759--765
M. A. Mora A Molecular Orbital Study of the
Dimerization Process of Vinyl Monomers 767--785
Yasunori Yoshioka and
Tsunaki Tsunesada and
Kizashi Yamaguchi and
Isao Saito CASSCF, MP2, and CASMP2 Studies on
Addition Reaction of Singlet Molecular
Oxygen to Ethylene Molecule . . . . . . 787--801
Gerhard Bischof and
Alexander Silbernagl and
Kersti Hermansson and
Michael Probst Quantum Chemical Study of the Molecular
Dynamics of Hydrated Li+ and Be$_2^+$
Cations . . . . . . . . . . . . . . . . 803--816
Attila Kovács and
Gábor I. Csonka Vibrational analysis of TeCl$_4$. II. A
Hartree--Fock, MP2, and density
functional study . . . . . . . . . . . . 817--826
John D. Head Computation of Vibrational Frequencies
for Adsorbates on Surfaces . . . . . . . 827--838
Hiroshi Nakatsuji and
Zhen-Ming Hu and
Hiromi Nakai Theoretical Studies on the Catalytic
Activity of Ag Surface for the Oxidation
of Olefins . . . . . . . . . . . . . . . 839--855
Mark J. Hagmann Simulations of Laser-Assisted Field
Emission Within the Local Density
Approximation of Kohn--Sham
Density-Functional Theory . . . . . . . 857--865
Esther Agacino Valdes and
Pablo De La Mora and
Miguel Castro and
Jaime Keller Theoretical Calculation of Carbon
Clusters . . . . . . . . . . . . . . . . 867--875
Krassimir K. Stavrev and
Michael C. Zerner Spin-averaged Hartree--Fock procedure
for spectroscopic calculations: The
absorption spectrum of Mn$^2$$^+$ in ZnS
crystals . . . . . . . . . . . . . . . . 877--884
Kaline Coutinho and
Sylvio Canuto and
M. C. Zerner Calculation of the Absorption Spectrum
of Benzene in Condensed Phase. A Study
of the Solvent Effects . . . . . . . . . 885--891
Alexander Solomatin and
Viraht Sahni Structure of the Correlation-Kinetic
Component of the Kohn--Sham Exchange
Potential in Atoms and at Metal Surfaces 893--906
N. H. March Forces Between Atoms and Atomic Planes
in Condensed Metallic Phases and in
Semiconducting Silicon . . . . . . . . . 907--917
Ramón M. Sosa and
Patricia Gardiol and
Gerardo Beltrame A Theoretical Study of the Electronic
Structure of Transition-Element Carbides
MnC (M = Fe, Ni, Cu, $n = 1, 5$; and M =
Ti, $n = 1, 7$) and Their Interactions
with an O Atom by DFT Methods . . . . . 919--928
James W. Dufty and
Chang Sub Kim and
Michael Bonitz and
Rolf Binder Density Matrix Methods for Semiconductor
Coulomb Dynamics . . . . . . . . . . . . 929--940
R. Mota and
P. Piquini and
T. M. Schmidt and
A. Fazzio Electronic and Structural Properties of
Defects in c-BN . . . . . . . . . . . . 941--946
Hidemi Nagao and
Masaki Mitani and
Masamichi Nishino and
Yasunori Yoshioka and
Kizashi Yamaguchi Possibilities of Charge- and/or
Spin-Mediated Superconductors and
Photo-induced Superconductors in the
Intermediate Region of Metal-insulator
Transitions . . . . . . . . . . . . . . 947--964
Fedor N. Dzegilenko and
Jianxin Qi and
Joel M. Bowman Two Novel Applications of Shepard-Type
Interpolation for Polyatomic Systems:
Reduced Dimensionality HOCO and Full
Dimensionality Ar-HCO . . . . . . . . . 965--973
Ilya V. Yudanov and
Vladimir A. Nasluzov and
Konstantin M. Neyman and
Notker Rösch Density functional cluster description
of ionic materials: Improved boundary
conditions for MgO clusters with the
help of cation model potentials . . . . 975--986
Michael T. Benson and
Thomas R. Cundari Late Transition-Metal Multiple Bonding:
Platinum Phosphinidenes and Ruthenium
Alkylidenes . . . . . . . . . . . . . . 987--996
L. E. Porter Bethe--Bloch stopping power parameters
for polystyrene, kapton, and mylar . . . 997--1003
Anonymous Published Symposia . . . . . . . . . . . XIII
Anonymous Volume Table of Contents . . . . . . . . I
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . 1031--1031
Michael Ramek and
Anne-Marie Kelterer and
Sonja Nikoli\'c Ab Initio and Molecular Mechanics
Conformational Analysis of Neutral
L-Proline . . . . . . . . . . . . . . . 1033--1045
Stephen P. Molnar and
James W. King Correlation of Ultraviolet Spectra with
Structure via the Integrated Molecular
and Electronic Transforms . . . . . . . 1047--1056
Emil Pop and
Marcus E. Brewster Dimerization of Dexanabinol by Hydrogen
Bonding Accounts for Its Hydrophobic
Character . . . . . . . . . . . . . . . 1057--1064
Milan Randi\'c and
Goran Krilov On Characterization of Molecular
Surfaces . . . . . . . . . . . . . . . . 1065--1076
Attila Bérces Density Functional Calculations of
Dioxygen Binding in Mono- and Dinuclear
Copper Complexes . . . . . . . . . . . . 1077--1086
Gene Lamm and
George R. Pack Local Dielectric Constants and
Poisson--Boltzmann Calculations of DNA
Counterion Distributions . . . . . . . . 1087--1093
Sharon M. Fetzer and
Pierre R. Lebreton and
Marie-Madelaine Rohmer and
Alain Veillard Valence Ionization Potentials of Anionic
Phosphate Esters: An Ab Initio Quantum
Mechanical Study . . . . . . . . . . . . 1095--1106
Silvina Tasso and
Luis Bruno-Blanch and
Guillermina L. Estiú Pharmacophoric Pattern in Valpromide
Derivatives . . . . . . . . . . . . . . 1107--1114
Saul G. Jacchieri Conformational Analysis of Polypeptide
Chains with the Aid of Density of States
Calculations . . . . . . . . . . . . . . 1115--1124
Gabriela Barreiro and
Ricardo Bicca De Alencastro and
Joaquim Delphino Da Motta Neto A Semiempirical Study on Leupeptin: An
Inhibitor of Cysteine Proteases . . . . 1125--1134
Ming-Ju Huang and
John D. Watts and
Nicholas Bodor Theoretical studies of inclusion
complexes of $\alpha$- and
$\beta$-cyclodextrin with benzoic acid
and phenol . . . . . . . . . . . . . . . 1135--1152
Anonymous Volume Title Page . . . . . . . . . . . 1179
Zexing Cao and
Wei Wu and
Qianer Zhang Construction and Applications of
Symmetrized Valence Bond Wave Functions 1--7
J. Andres and
L. R. Domingo and
M. T. Picher and
V. S. Safont Comparative Theoretical Study of
Transition Structures, Barrier Heights,
and Reaction Energies for the
Intramolecular Tautomerization in
Acetaldehyde/Vinyl Alcohol and
Acetaldimine/Vinylamine Systems . . . . 9--24
Ralf Hilger and
Hans-Peter Merckens and
Arne Lüchow and
Heinz Kleindienst Upper- and Lower-Bound Hylleraas-CI
Calculations for the Nonrelativistic
${P}^o$ States of the $^4$He Isotope . . 25--30
M. B. Ferraro and
M. C. Caputo and
M. P. Béccar Varela and
P. Lazzeretti Calculation of Magnetic Properties of
HF, H$_2$O, NH$_3$, and CH$_4$ Molecules
Using a Longitudinal Gauge for the
Vector Potential . . . . . . . . . . . . 31--45
E. B. Starikov A comparative three-dimensional
Hartree--Fock crystal orbital study of
double-stack organic charge-transfer
(semi)conductors: TTF-TCNQ, TTF-DCNQI,
and TTF-2,5-Me$_2$-DCNQI . . . . . . . . 47--68
E. B. Starikov Ab Initio Hartree--Fock Crystal Orbital
Studies on Charge-Transfer Complexes:
Different Crystal Modifications of the
Same Compounds . . . . . . . . . . . . . 69--89
Yong Suk Kim and
Sang Yeon Lee and
Won Seok Oh and
Bo Hyun Park and
Young Kyu Han and
Su Jin Park and
Yoon Sup Lee Kramers' unrestricted Hartree--Fock and
second-order Mòller--Plesset perturbation
methods using relativistic effective
core potentials with spin-orbit
operators: Test calculations for HI and
CH$_3$ I . . . . . . . . . . . . . . . . 91--98
Paul G. Mezey and
Kenichi Fukui and
Shigeru Arimoto and
Keith Taylor Polyhedral Shapes of Functional Group
Distributions in Biomolecules and
Related Similarity Measures . . . . . . 99--105
Frederick Gregory Book Review: \em The conscious mind: In
search of a fundamental theory, by David
J. Chalmers . . . . . . . . . . . . . . 107--108
Erkki J. Brändas Book Review: \em The physics of atoms
and quanta: Introduction to experiments
and theory; Molecular physics and
elements of quantum chemistry:
Introduction to experiments and theory,
by H. Haken and H. C. Wolf . . . . . . . 109--109
Brian Kendrick The Effects of Pseudomagnetic Fields in
Molecular Spectra and Scattering . . . . 111--111
Au Chin Tang and
Qian Shu Li and
Wei Cheng Vibrational spectra of icosahedral
($I_h$ and $I$) fullerenes . . . . . . . 113--117
Daiqian Xie and
Guosen Yan A Theoretical Procedure for Determining
Rovibrational Eigenstates of van der
Waals Complexes . . . . . . . . . . . . 119--122
E. Ley-Koo and
A. Flores-Flores Helium Atom Inside Boxes with
Paraboloidal Walls . . . . . . . . . . . 123--130
Nino Runeberg and
Pekka Pyykkö Relativistic pseudopotential
calculations on Xe$_2$, RnXe, and
Rn$_2$: The van der Waals properties of
radon . . . . . . . . . . . . . . . . . 131--140
John O. Morley Theoretical Studies on the Structure and
Electronic Properties of Aryl Sulfides
and Sulfones . . . . . . . . . . . . . . 141--147
C. Gopi Mohan and
P. C. Mishra Electrostatic Potential Mapping Using
Hybridization Displacement Charge:
Atomic Parameters and Transferability of
Charge and Potential . . . . . . . . . . 149--156
Kenichi Nakayama and
Haruyuki Nakano and
Kimihiko Hirao Theoretical study of the
$\pi\rightarrow\pi$* excited states of
linear polyenes: The energy gap between
1$^1B_u^+$ and $2^1A_g^-$ states and
their character . . . . . . . . . . . . 157--175
Marcus V. Mesquita and
Áurea R. Vasconcellos and
Roberto Luzzi Positive-feedback-enhanced Fröhlich's
Bose--Einstein-like condensation in
biosystems . . . . . . . . . . . . . . . 177--187
B. H. Cardelino and
C. E. Moore and
D. O. Frazier and
D. G. Musaev and
K. Morokuma Ab Initio Calculations on the
Diacetylene Dimer: HCCCC(H)C(H)CCCH . . 189--202
Torbjörn Fangström and
David Edvardsson and
Marie Ericsson and
Sten Lunell and
Christer Enkvist Density functional study of
chlorine-oxygen compounds related to the
ClO self-reaction . . . . . . . . . . . 203--217
Alex E. S. Green and
Mauricio Zanardi Cellulose Pyrolysis and Quantum
Chemistry . . . . . . . . . . . . . . . 219--227
Hamsa Subramanian and
Jolanta B. Lagowski Trends in Geometric and Electronic
Properties of Thiophene- and
Cyclopentadiene-Based Polymers . . . . . 229--240
Georg Büsse and
Heinz Kleindienst and
Arne Lüchow Nonrelativistic energies for the Be
atom: Double-linked Hylleraas-CI
calculation . . . . . . . . . . . . . . 241--247
Kaline Coutinho and
M. J. De Oliveira and
Sylvio Canuto Sampling Configurations in Monte Carlo
Simulations for Quantum Mechanical
Studies of Solvent Effects . . . . . . . 249--253
Victor A. Kovarsky Multiquantum processes in the enzyme
molecules immobilized on biological
membranes . . . . . . . . . . . . . . . 255--260
Marcelo D. Radicioni and
Carlos G. Diaz and
Francisco M. Fernández Renormalized Perturbation Theory by the
Moment Method for Degenerate States:
Anharmonic Oscillators . . . . . . . . . 261--272
Fusanori Arakane and
Osamu Matsuoka Recurrence Formulas for Molecular
Integrals over Laguerre Gaussian-Type
Functions . . . . . . . . . . . . . . . 273--279
C. Amovilli and
N. H. March Kinetic Energy Density in Terms of
Electron Density for Closed-Shell Atoms
in a Bare Coulomb Field . . . . . . . . 281--283
Charles W. Bauschlicher Jr. QCISD(T) and B3LYP Can Correctly
Describe the EA of B, Al, and Ga . . . . 285--286
A. Flores-Riveros Generalized Hylleraas--Gaussian basis
sets applied to the variational
treatment of two-electron atoms . . . . 287--300
Z. J. Wu and
Q. B. Meng and
S. Y. Zhang Theoretical investigation of
LaC$_3$$^{n+}$ $(n = 0, 1, 2)$ clusters
by density functional theory . . . . . . 301--307
M. Manoharan and
P. Venuvanalingam Theoretical Investigation on the
Reactivity of Sulfur-Centered
Heterocumulenes as Dienophiles in
Diels--Alder Reactions and
Endo-Lone-Pair Effect . . . . . . . . . 309--322
P. J. Burton and
M. D. Gould Matrix elements of $U(2n)$ generators in
a multishell spin-orbit basis. I. The
del-operator MEs in a two-shell
composite Gelfand--Paldus basis . . . . 323--343
P. J. Burton and
M. D. Gould Matrix elements of $U(2n)$ generators in
a multishell spin-orbit basis. II. The
two-shell nonzero shift ACCs and $U(2n)$
generator MEs . . . . . . . . . . . . . 345--363
P. J. Burton and
M. D. Gould Matrix elements of $U(2n)$ generators in
a multishell spin-orbit basis. III.
General formulas . . . . . . . . . . . . 365--375
K. Kladko and
P. Fulde On the Properties of Cumulant Expansions 377--389
Katrin Sak and
Mati Karelson and
Jaak Järv Quantum Chemical Modelling of the Effect
of Proline Residues on Peptide
Conformation . . . . . . . . . . . . . . 391--396
Anonymous Volume Table of Contents . . . . . . . . I
G. L. Bendazzoli and
S. Evangelisti Asymptotic Behavior of the RHF Energy of
the PPP Model of Alternant Cyclic
Polyenes . . . . . . . . . . . . . . . . 397--407
Branko S. Jursic Complete Basis Set Ab Initio and Hybrid
Density Functional Theory Exploration of
the Potential Energy Surface in the
Reaction Between an Amino Radical and
Nitrogen Oxide . . . . . . . . . . . . . 409--414
Adel A. Mohamed and
Maher M. Hamed Electronic Spectra of Phenyl-,
3-Pyridyl-, Furfuryl-, and 2-
Theinyl-Imino Derivatives of Thiazole:
Molecular Orbital Treatment . . . . . . 415--423
N. Tyutyulkov and
G. Madjarova and
F. Dietz and
M. Baumgarten Organic Polymers with Indirect Magnetic
Interaction Caused by the Symmetry of
the Elementary Units . . . . . . . . . . 425--434
Andriy Kovalenko Extended States of a Shallow Donor
Located Near a Semiconductor-Insulator
Interface . . . . . . . . . . . . . . . 435--456
Anonymous Volume Title Page . . . . . . . . . . . 459
Zoran Konkoli and
Dieter Cremer A New Way of Analyzing Vibrational
Spectra. I. Derivation of Adiabatic
Internal Modes . . . . . . . . . . . . . 1--9
Zoran Konkoli and
J. Andreas Larsson and
Dieter Cremer A New Way of Analyzing Vibrational
Spectra. II. Comparison of Internal Mode
Frequencies . . . . . . . . . . . . . . 11--27
Zoran Konkoli and
Dieter Cremer A New Way of Analyzing Vibrational
Spectra. III Characterization of Normal
Vibrational Modes in Terms of Internal
Vibrational Modes . . . . . . . . . . . 29--40
Zoran Konkoli and
J. Andreas Larsson and
Dieter Cremer A new way of analyzing vibrational
spectra. IV. Application and testing of
adiabatic modes within the concept of
the characterization of normal modes . . 41--55
Shigeru Arimoto and
Kenichi Fukui and
Keith F. Taylor and
Paul G. Mezey Structural Analysis of Certain Linear
Operators Representing Chemical Network
Systems via the Existence and Uniqueness
Theorems of Spectral Resolution. IV . . 57--69
Katsuhisa Ohta New Bosonic Excitation Operators in
Many-Electron Wave Functions . . . . . . 71--75
Fokke Dijkstra and
Joop H. Van Lenthe On the Rapid Evaluation of Cofactors in
the Calculation of Nonorthogonal Matrix
Elements . . . . . . . . . . . . . . . . 77--83
F. Remacle and
R. D. Levine On the Inverse Born--Oppenheimer
Separation for High Rydberg States of
Molecules . . . . . . . . . . . . . . . 85--100
Ohgi Takahashi and
Masayuki Watanabe and
Osamu Kikuchi Structure of the $T_1$-state wave
function of linear polyenes . . . . . . 101--106
Sven Larsson and
Lucía Rodríguez-Monge Role of $\pi$ stabilization in cyclic
polyenes . . . . . . . . . . . . . . . . 107--113
Beatriz Miguel and
Maixent Cousy and
Jean-Paul Malrieu Coupled Cluster Treatments of Periodic
Systems from Strongly Localized
Reference Functions: 1-D and 2-D Spin
and Electron Lattices . . . . . . . . . 115--132
Pranab Sarkar and
S. P. Bhattacharyya Adiabatic Evolution of Eigenspectra of
Model 1-D and 2-D Hamiltonians: Quantum
Adiabatic Switching Algorithm in a
Time-Independent Fourier Grid
Hamiltonian Framework . . . . . . . . . 133--141
Federico Moscardó and
Angel J. Pérez-Jiménez Correlation Potentials for the He Atom
and the Hydrogen Molecule: A Comparison
Between the Correlation Factor Approach
and DFT Correlation Energy Functionals 143--156
M. Yu and
M. Dolg and
P. Fulde and
H. Stoll Charge Fluctuations and Correlation
Strength in Chemical Bonds: First-Row
Homonuclear Diatomic Molecules . . . . . 157--173
Meng-Sheng Liao and
Xin Lü and
Qian-Er Zhang Cyanide Adsorbed on Coinage Metal
Electrodes: A Relativistic Density
Functional Investigation . . . . . . . . 175--185
Li-Hwa Lu and
Kuang-Chung Sun and
Cheng Chen Theoretical Study of Fullerene
Derivatives: C 28H4 and C$_{28}$X$_4$
Cluster Molecules . . . . . . . . . . . 187--197
I. I. Guseinov and
A. Ozmen and
U. Atav and
H. Yuksel Computation of Overlap Integrals Over
Slater-Type Orbitals Using Auxiliary
Functions . . . . . . . . . . . . . . . 199--204
K. Jankowski and
K. Kowalski and
K. Rubiniec and
J. Wasilewski Model Study of the Impact of Orbital
Choice on the Accuracy of
Coupled-Cluster Energies. I.
Single-Reference-State Formulation . . . 205--219
K. Jankowski and
J. Gryniaków and
K. Rubiniec Model Study of the Impact of Orbital
Choice on the Accuracy of
Coupled-Cluster Energies. II.
Valence-Universal Coupled-Cluster Method 221--237
K. Jankowski and
L. Meissner and
K. Rubiniec Model Study of the Impact of Orbital
Choice on the Accuracy of
Coupled-Cluster Energies. III.
State-Universal Coupled-Cluster Method 239--250
Bijoy Kr. Dey and
B. M. Deb Stripped Ion-Helium Atom Collision
Dynamics Within a Time-Dependent Quantum
Fluid Density Functional Theory . . . . 251--271
Chona S. Guiang and
Robert E. Wyatt Quantum Dynamics with Lanczos Subspace
Propagation: Application to a
Laser-Driven Molecular System . . . . . 273--285
Wei Wu and
Anan Wu and
Yirong Mo and
Menghai Lin and
Qianer Zhang Efficient Algorithm for the Spin-Free
Valence Bond Theory. I New Strategy and
Primary Expressions . . . . . . . . . . 287--297
C. M. Zicovich-Wilson and
R. Dovesi On the use of symmetry-adapted
crystalline orbitals in SCF-LCAO
periodic calculations. I. The
construction of the symmetrized orbitals 299--309
C. M. Zicovich-Wilson and
R. Dovesi On the use of symmetry-adapted
crystalline orbitals in SCF-LCAO
periodic calculations. II.
Implementation of the
self-consistent-field scheme and
examples . . . . . . . . . . . . . . . . 311--320
Cleanthes A. Nicolaides and
Yannis Komninos Geometrically Active Atomic States and
the Formation of Molecules in Their
Normal Shapes . . . . . . . . . . . . . 321--328
Carlos Kubli-Garfias Ab initio assessment of the electronic
structure of 5$\alpha$-reduced
progestins . . . . . . . . . . . . . . . 329--338
Erik Deumens Book Review: \em Dynamics of molecules
and chemical reactions, by Robert E.
Wyatt and John Z. Zhang . . . . . . . . 339--339
Saul G. Jacchieri Erratum: Conformational analysis of
polypeptide chains with the aid of
density of states calculations . . . . . 341--341
Anonymous Volume Table of Contents . . . . . . . . I
Pancracio Palting Harmonic Oscillator Tensors. V. The
Doubly Degenerate Harmonic Oscillator 343--357
Uko Maran and
Alan R. Katritzky and
Mati Karelson Theoretical Study of Aminoalkylation in
the Mannich Reaction of Furan with
Methyleneimminium Salt . . . . . . . . . 359--366
Carl Trindle Planarization of 8$\pi$ Rings. I.
Confirmation of a speculation by Ermer
on the ground state of a strained
cyclooctatetraene and studies on
analogous oxepins . . . . . . . . . . . 367--376
D. W. Schranz and
S. G. Davison Indirect Adatom Interactions via III-V
Semiconductor Substrates . . . . . . . . 377--397
A. Cruz and
E. Poulain and
G. Del Angel and
S. Castillo and
V. Bertin Theoretical characterization of H$_2$
adsorption on AuPt clusters . . . . . . 399--409
Anonymous Volume Title Page . . . . . . . . . . . 411
Ove Christiansen and
Poul Jòrgensen and
Christof Hättig Response Functions from Fourier
Component Variational Perturbation
Theory Applied to a Time-Averaged
Quasienergy . . . . . . . . . . . . . . 1--52
Merethe Sjòvoll and
Hilde Fagerli and
Odd Gropen and
Jan Almlöf and
Jeppe Olsen and
Trygve U. Helgaker Spin-Orbit and Correlation Effects in
Platinum Hydride (PtH) . . . . . . . . . 53--64
Tomohiko Ohwada and
Hirotaka Kagawa and
Hiroshi Ichikawa Electrons-in-a-Box Model for Conjugation
in Linear Carbanions . . . . . . . . . . 65--72
Erkki J. Brändas Book Review: \em X-Ray Radiation of
Highly Charged Ions, by H. F. Beyer, H-J
Kluge, and V. P. Shevelko . . . . . . . 73
Erkki J. Brändas Book Review: \em Atoms and their
spectroscopic properties, by V. P.
Shevelko . . . . . . . . . . . . . . . . 73--73
R. L. Pavlov and
J. Maruani and
Ya. I. Delchev and
R. McWeeny Erratum: Density functional theory for
open-shell systems using a local-scaling
transformation scheme. I. Single-density
energy functional . . . . . . . . . . . 75--75
R. L. Pavlov and
F. E. Zakhariev and
Ya. I. Delchev and
J. Maruani Erratum: Density functional theory for
open-shell systems using a local-scaling
transformation scheme. II.
Euler--Lagrange equation for $f(r)$
versus that for $\rho(r)$ . . . . . . . 77--77
Adelio Matamala-Vásquez Ladder Operators in Commutator
Perturbation Method . . . . . . . . . . 79--90
P. Cassam-Chena\"\i Symmetrizing Broken Symmetry Wave
Functions in Quantum Chemistry . . . . . 91--101
Jacob Katriel Class-sum products in the symmetric
group: Combinatorial interpretation of
the reduced class coefficients . . . . . 103--118
V. Gineityte Block Diagonalization Problem for a
Fockian Matrix of Molecule and Its
Solution by Means of Noncommutative
Rayleigh--Schrödinger Perturbation Theory 119--127
Richard D. Harcourt and
Nicholas Pyper Charge Transfer and Dispersion
Interaction Stabilization of the D$_2$h
Isomer of O$_4$ . . . . . . . . . . . . 129--134
A. Kessi and
B. Delley Density Functional Crystal vs. Cluster
Models as Applied to Zeolites . . . . . 135--144
I. I. Guseinov Analytical Evaluation of Molecular
Electric and Magnetic Multipole Moment
Integrals Over Slater-Type Orbitals . . 145--150
G. Halász and
Á. Vibók and
S. Suhai A BSSE-free SCF algorithm for
intermolecular interactions. IV.
Generalization for open-shell systems 151--158
Vladimir Kellö and
Andrzej J. Sadlej Picture Change and Calculations of
Expectation Values in Approximate
Relativistic Theories . . . . . . . . . 159--174
Silviu Guiasu Trial Wave Functions Induced by the
Minimum Mean Deviation from Statistical
Equilibrium . . . . . . . . . . . . . . 175--190
T. E. Simos Eighth-Order Method for Accurate
Computations for the Elastic Scattering
Phase-Shift Problem . . . . . . . . . . 191--200
Guglielmo Monaco On the Definition of the Atomic Charge.
Relationship Between 13C NMR Chemical
Shifts, Dipole Moments, and Charges in
Saturated Hydrocarbons . . . . . . . . . 201--210
Au Chin Tang and
An Yong Li Vibration and NMR Spectra of Dihedral
Fullerenes . . . . . . . . . . . . . . . 211--217
Olivier Bokanowski and
Beno\^\it Grebert Utilization of Deformations in Molecular
Quantum Chemistry and Application to
Density Functional Theory . . . . . . . 221--231
Chona S. Guiang and
Robert E. Wyatt Torsional Eigenvalues of the Water
Trimer on Several Ab Initio Potential
Surfaces . . . . . . . . . . . . . . . . 233--252
R. Cárdenas and
J. Lagúnez-Otero and
A. Flores-Rivero Ab initio study of the reaction
mechanism of water dissociation into the
ionic species OH$^-$ and H$_3$ O$^+$ . . 253--259
Yoshishige Okuno Effects of Reaction Path Curvature on
Reaction Dynamics and Rates: Reaction
Path Hamiltonian Calculations for
Gas-Phase SN$_2$ Reaction Cl$^-$ $+$
CH$_3$Cl . . . . . . . . . . . . . . . . 261--271
Li-Hwa Lu and
Cheng Chen and
Kuang-Chung Sun Theoretical study of fullerene
derivatives: C$_{40}$ H$_4$ and C$_{40}$
X$_4$ cluster molecules . . . . . . . . 273--284
D. A. Mirabella and
C. M. Aldao and
R. R. Deza Exact One-Band Model Calculation Using
the Tight-Binding Method . . . . . . . . 285--291
Victor A. Kuprievich Multiconfigurational SCF Approach for
High-Symmetry Molecules and Its
Applications to Fullerene Trianion . . . 293--304
Miljenko Primorac New expansion of the Boys function . . . 305--315
Mercedes Alacid and
Claude Leforestier Direct Calculation of Long Time
Correlation Functions Using an Optical
Potential . . . . . . . . . . . . . . . 317--328
A. S. Shalabi and
Kh. M. Eid and
M. A. Kamel and
A. A. El-Barbary Comparative study of errors in HeH$^-$
interaction energy calculations . . . . 329--350
C. Santhosh and
P. C. Mishra Use of Molecular Analogs for the Bases
in DNA: Stability of Molecular Pairs in
Gas Phase and Aqueous Media and Possible
Role of Hydrogen Bonding . . . . . . . . 351--355
Anonymous Volume Table of Contents . . . . . . . . I
Robert Nyden Hill Completeness of Gaussian Orbital and
Geminal Basis Sets for Linear Molecules
in $L^2$ and in the First and Second
Sobolev Spaces . . . . . . . . . . . . . 357--384
Frank E. Harris Ewald Summations in Systems with
Two-Dimensional Periodicity . . . . . . 385--404
E. Buendía and
F. J. Gálvez and
A. Sarsa Factored Wave Function for Bound S-Type
States of Two-Electron Atomic Systems 405--413
Li Ming Band structure study on LiBeH$_{3-y}$ 415--419
E. B. Starikov Three-dimensional Hartree--Fock
crystal-orbital calculations on
conducting polymers: \em
trans-polyacetylene and polythiophene 421--429
Anonymous Call for Contributions . . . . . . . . . 431
Anonymous Call for Contributions . . . . . . . . . 433
Anonymous Volume Title Page . . . . . . . . . . . 435
Peter Kollman and
Harel Weinstein and
Michael Zerner Introduction: Theoretical chemistry in
biology: From molecular structure to
functional mechanisms . . . . . . . . . 1--1
R. Wallace and
H. Price and
F. Breitbeil Toward a Charge-Transfer Model of
Neuromolecular Computing . . . . . . . . 3--10
M. Krauss and
B. D. Wladkowski Vanadate Complex Spectroscopy at the
RNase A Active Site . . . . . . . . . . 11--19
Péter Mátyus and
András P. Borosy and
András Varró and
Julius G. Papp and
Daniela Barlocco and
Giorgio Cignarella Development of Pharmacophores for
Inhibitors of the Rapid Component of the
Cardiac Delayed Rectifier Potassium
Current . . . . . . . . . . . . . . . . 21--30
Carme Rovira and
Karel Kunc and
Jürg Hutter and
Pietro Ballone and
Michele Parrinello A comparative study of O$_2$, CO, and NO
binding to iron-porphyrin . . . . . . . 31--35
N. U. Zhanpeisov and
J. Leszczynski Ab Initio Study of the Structure of
Isocytosine-Cytosine Standard
Watson--Crick Base Pairs in the Gas
Phase and in Water . . . . . . . . . . . 37--47
Stephen P. Molnar and
James W. King Correlation of Di- and Tripeptide
Distribution Coefficients with Structure
via Unitary Molecular Indices . . . . . 49--56
F. Guarnieri and
A. B. Schmidt and
E. L. Mehler Screened Coulomb Potential Based
Implicit Solvent Model: Formulation and
Parameter Development . . . . . . . . . 57--64
Weifan Zheng and
Sung Jin Cho and
Alexander Tropsha Rational Design of a Targeted
Combinatorial Chemical Library with
Opiatelike Activity . . . . . . . . . . 65--75
J. Marelius and
T. Hansson and
J. Åqvist Calculation of Ligand Binding Free
Energies from Molecular Dynamics
Simulations . . . . . . . . . . . . . . 77--88
Ching-Han Hu and
Tore Brinck and
Karl Hult Ab Initio and Density Functional Theory
Studies of the Catalytic Mechanism for
Ester Hydrolysis in Serine Hydrolases 89--103
Thomas B. Woolf Bacteriorhodopsin $\alpha$-helices in
lipid settings: Insights for structure
prediction . . . . . . . . . . . . . . . 105--116
João B. L. Martins and
Carlton A. Taft and
Marco A. Perez and
Fulvia M. L. G. Stamato and
Elson Longo Theoretical Study of Metiamide, A
Histamine H2 Antagonist . . . . . . . . 117--128
Anonymous Call for Contributions . . . . . . . . . 137
Anonymous Call for Contributions . . . . . . . . . 139
Anonymous Call for Contributions . . . . . . . . . 141
Anonymous Call for Contributions . . . . . . . . . 143
N. H. March and
A. Holas and
Á. Nagy Self-consistent Thomas--Fermi--Dirac
theory, extended by Gell-Mann and
Brueckner correlation, in terms of
density $n$ and its two reduced
gradients $\nabla^2n/n$ and $\nabla n/n$ 145--149
A. Famulari and
E. Gianinetti and
M. Raimondi and
M. Sironi Implementation of Gradient-Optimization
Algorithms and Force Constant
Computations in BSSE-Free Direct and
Conventional SCF Approaches . . . . . . 151--158
Du\vsan Popov Extension of the Quantum Virial and
Hellmann--Feynman Theorems to the
Quantum Statistical Averages . . . . . . 159--165
Åke Edlund and
Uri Peskin A Parallel Green's Operator for
Multidimensional Quantum Scattering
Calculations . . . . . . . . . . . . . . 167--173
J. V. Ortiz Second-Order Shakeup Terms in Electron
Propagator Calculations on F$_2$ and
H$_2$O$_2$ . . . . . . . . . . . . . . . 175--182
Alexei V. Sergeev and
David Z. Goodson Semiclassical Self-Consistent Field
Perturbation Theory for the Hydrogen
Atom in a Magnetic Field . . . . . . . . 183--192
Robert Ponec Electron Pairing and Chemical Bonds:
Chemical Bonds from the Condition of
Minimum Fluctuation of Electron Pair . . 193--200
E. B. Starikov Could Alkaline-Earth-Intercalated
Fullerites Actually be Semimetals? . . . 201--208
E. B. Starikov Three-dimensional crystal-orbital
calculations on crystallohydrates of
mononucleotide salts. III. Valence-split
basis sets . . . . . . . . . . . . . . . 209--217
Anonymous Call for Contributions . . . . . . . . . 219
Anonymous Call for Contributions . . . . . . . . . 221
Anonymous Call for Contributions . . . . . . . . . 223
Anonymous Call for Contributions . . . . . . . . . 225
Sam Trickey Introduction . . . . . . . . . . . . . . 227--227
Sam Trickey List of Participants . . . . . . . . . . 229--240
Ernest R. Davidson How Robust is Present-Day DFT? . . . . . 241--245
Á. Nagy Optimized Potential Method for Ensembles
of Excited States . . . . . . . . . . . 247--254
J. B. Krieger and
J. Chen and
G. J. Iafrate Theoretical Determination of
Exact-Exchange-Mixing Parameter
Employing the Ionization Energy Theorem 255--264
Andreas Görling Exact Exchange Kernel for Time-Dependent
Density-Functional Theory . . . . . . . 265--277
P. K. Chattaraj and
S. Sengupta and
A. Poddar Quantum Fluid Density Functional Theory
of Time-Dependent Processes . . . . . . 279--291
Xiao-Min Tong and
Shih-I Chu Time-dependent density-functional theory
with optimized effective potential and
self-interaction correction: Application
to the study of coherent control of
multiple high-order harmonic generation
of He atoms in mixed laser fields . . . 293--303
Dmitry A. Telnov and
Shih-I Chu Generalized Floquet Theoretical
Formulation of Time-Dependent Density
Functional Theory for Many-Electron
Systems in Multicolor Laser Fields . . . 305--315
Brett I. Dunlap Quantum Chemical Molecular Dynamics . . 317--325
Otto F. Sankey and
Alexander A. Demkov and
Wolfgang Windl and
Jürgen H. Fritsch and
James P. Lewis and
Miguel Fuentes-Cabrera The Application of Approximate Density
Functionals to Complex Systems . . . . . 327--340
L. M. Molina and
M. J. López and
A. Rubio and
J. A. Alonso and
M. J. Stott Mixed Lead-Alkali Clusters in the Gas
Phase and in Liquid Alloys . . . . . . . 341--348
Anna Delin and
P. Ravindran and
Olle Eriksson and
J. M. Wills Full-Potential Optical Calculations of
Lead Chalcogenides . . . . . . . . . . . 349--358
L. Pollack and
J. P. Perdew Exchange-Correlation Corrections to
Lattice Dynamics of Simple Metals, and a
Search for Soft Modes at Normal and
Expanded Volume . . . . . . . . . . . . 359--369
Ramón M. Sosa and
Patricia Gardiol and
Gerardo Beltrame Theoretical Study of Transition-Element
Carbonyls MCO and Carbenes MCH$_2$ (M =
Ti, Fe, Ni) in the Ground and First
Electronic Excited States by DFT Methods 371--386
Horst Bögel and
Sven Tobisch and
Thomas Nowak DFT Investigations of the Structure and
Bonding Between Transition Metals and
Olefins . . . . . . . . . . . . . . . . 387--396
Tai-Sung Lee and
Weitao Yang Frozen Density Matrix Approach for
Electronic Structure Calculations . . . 397--404
Sor Koon Goh and
Roger T. Gallant and
Alain St-Amant Toward Linear Scaling with Fitted
Exchange-Correlation Terms in the
LCGTO-DF Method via a Divide-and-Conquer
Approach . . . . . . . . . . . . . . . . 405--421
B. Delley A Scattering Theoretic Approach to
Scalar Relativistic Corrections on
Bonding . . . . . . . . . . . . . . . . 423--433
Anonymous Call for Contributions . . . . . . . . . 435
Anonymous Call for Contributions . . . . . . . . . 437
R. López-Boada and
E. V. Ludeña and
V. Karasiev and
R. Colle Generation of Explicit Electron
Correlation Functional by Means of Local
Scaling Transformations . . . . . . . . 439--450
B. Weiner and
S. B. Trickey Fukutome Symmetry Classification of the
Kohn--Sham Auxiliary One-Matrix and Its
Associated State or Ensemble . . . . . . 451--460
Andreas K. Theophilou Rigorous Formulation of a Kohn and Sham
Theory for States with Special
Symmetries . . . . . . . . . . . . . . . 461--467
A. Holas Exact modified-Hartree--Fock scheme
through perturbation expansion of
density matrices . . . . . . . . . . . . 469--483
R. López-Boada and
E. V. Ludeña Hartree--Fock calculations in the
context of the local-scaling
transformation version of density
functional theory. Applications to the
Lithium and Beryllium atoms . . . . . . 485--496
Garnet Kin-Lic Chan General Hybrid Density Functional Theory 497--502
R. Lopez-Boada and
V. Karasiev and
E. V. Ludena and
R. Colle Atomic Kinetic- and Exchange-Energy
Functionals by Means of Local-Scaling
Transformations . . . . . . . . . . . . 503--512
Shubin Liu and
Valentin Karasiev and
Roberto López-Boada and
Frank De Proft Polynomial and Padé Representations for
the Kinetic Component $T_c[\rho]$ of the
Correlation Energy Density Functional 513--522
Leslie C. Wilson and
Stanislav Ivanov A new Wigner-like correlation-energy
functional from coordinate scaling
requirements . . . . . . . . . . . . . . 523--532
Kin-Chung Lam and
Federico G. Cruz and
Kieron Burke Virial exchange-correlation energy
density in Hooke's atom . . . . . . . . 533--540
Paul W. Ayers and
Orville W. Day Jr. and
Robert C. Morrison Analysis of Density Functionals and
Their Density Tails in H$_2$ . . . . . . 541--550
N. H. March Density Functional Theory in Relation to
X-Ray and Neutron Scattering Experiments 551--557
P. Fuentealba A Modified Version of the Electron
Localization Function (ELF) . . . . . . 559--565
Richard M. Martin and
Gerardo Ortiz Microscopic Functional Theory of
Dielectrics . . . . . . . . . . . . . . 567--572
J. K. Percus Overcomplete Density Functional
Description . . . . . . . . . . . . . . 573--580
Jérôme Rey and
Andreas Savin Virtual Space Level Shifting and
Correlation Energies . . . . . . . . . . 581--590
Roman F. Nalewajski Kohn--Sham description of equilibria and
charge transfer in reactive systems . . 591--605
Peter Politzer and
Fakher Abu-Awwad and
Jane S. Murray Comparison of Density Functional and
Hartree--Fock Average Local Ionization
Energies on Molecular Surfaces . . . . . 607--613
John F. Dobson Prospects for a van der Waals Density
Functional . . . . . . . . . . . . . . . 615--618
David C. Patton and
Mark R. Pederson A Theoretical Study of Rare-Gas Diatomic
Molecules with the Generalized-Gradient
Approximation to Density Functional
Theory . . . . . . . . . . . . . . . . . 619--627
Y. Shigeta and
Y. Ozaki and
K. Kodama and
H. Nagao and
H. Kawabe and
K. Nishikawa Nonadiabatic molecular theory and its
application. II. Water molecule . . . . 629--637
Dmitry A. Shershakov and
Vladimir V. Nechaev Correlated Wave-Function Theory for
Many-Center Many-Electron Problems . . . 639--648
J. Bustad and
S. Lunell Semiempirical Configuration Interaction
Calculations of XPS Shake-Up Satellites
in Ni(CO)$_4$ . . . . . . . . . . . . . 649--657
Xuedong Gong and
Heming Xiao Ab initio study on the internal rotation
of five $\pi$-conjugated hydrocarbons at
MP2 level . . . . . . . . . . . . . . . 659--667
Yoichi Yamaguchi and
Yosuke Nagasawa and
Akinori Murakami and
Kenji Tabata Stability of Oxygen Anions and Hydrogen
Abstraction from Methane on Reduced
SnO$_2$ (110) Surface . . . . . . . . . 669--678
Branko S. Jursic Complete Basis Set and Gaussian-2 Ab
Initio Computational Studies of Planar
Hückel and Möbius Aromatic Hydrogen
Clusters . . . . . . . . . . . . . . . . 679--687
Erik Deumens Book review: \em The Quantum Challenge,
by George Greenstein and Arthur G.
Zajonc . . . . . . . . . . . . . . . . . 689--689
Michael C. Zerner Books received . . . . . . . . . . . . . 691--691
Anonymous Volume Table of Contents . . . . . . . . I
Shigeyuki Aono Relation Between BCS Hamiltonian and
Ginzburg--Landau Equation . . . . . . . 693--703
Didier Mathieu and
Philippe Simonetti Harmonic IR Spectra from Empirical Force
Fields and Ab Initio Dipole-Moment
Derivatives . . . . . . . . . . . . . . 705--711
Péter R. Surján and
Ágnes Szabados Dyson-corrected orbital energies for the
perturbative treatment of electron
correlation . . . . . . . . . . . . . . 713--719
A. Grassi and
G. M. Lombardo and
N. H. March and
R. Pucci $1/Z$ Expansion, Correlation Energy, and
Shannon Entropy of Heavy Atoms in
Nonrelativistic Limit . . . . . . . . . 721--726
Michael C. Böhm and
Johannes Schütt and
Sabine Philipp New aspects in the theory of $\pi$
electron systems on the basis of quantum
statistical considerations . . . . . . . 727--752
Janez Mavri Irreversible Inhibition of the HIV-1
Protease: A Theoretical Study . . . . . 753--759
Anonymous Volume Title Page . . . . . . . . . . . 761
Keiji Morokuma and
Ernest R. Davidson and
Henry F. Schaefer, III Special Issue: The Ninth International
Congress of Quantum Chemistry (Part I of
II) . . . . . . . . . . . . . . . . . . ??
Keiji Morokuma Introduction . . . . . . . . . . . . . . 1--1
Michael C. Zerner List of participants . . . . . . . . . . 3--40
I. Mayer The Chemical Hamiltonian Approach for
Treating the BSSE Problem of
Intermolecular Interactions . . . . . . 41--63
Xiangzhu Li and
Josef Paldus Unitary-group-based open-shell
coupled-cluster method with corrections
for connected triexcited clusters. I.
Theory . . . . . . . . . . . . . . . . . 65--75
M. Nakano and
K. Yamaguchi Numerical Coupled Liouville Approach:
Quantum Dynamics of Linear Molecular
Aggregates Under Intense Electric Fields 77--87
Ahmed Bouferguene and
Babak Etemadi and
Herbert W. Jones Calculations on Diatomic Molecules with
Slater-Type Orbital Basis Sets . . . . . 89--93
Naoto Okuyama-Yoshida and
Masataka Nagaoka and
Tokio Yamabe Transition-state optimization on free
energy surface: Toward solution chemical
reaction ergodography . . . . . . . . . 95--103
Juan E. Peralta and
Martín C. Ruiz De Azúa and
Rubén H. Contreras Electrostatic Effect of the Polar
Bond-Polarizable Bond Interaction on 13C
Chemical Shifts . . . . . . . . . . . . 105--112
Anibal Sierraalta and
Fernando Ruette and
Erick Machado Topology of Electronic Densities Taken
from Parametric Methods: A Predictive
Tool? . . . . . . . . . . . . . . . . . 113--123
János Pipek and
Imre Varga Scaling Behavior of Energy Functionals
of Highly Complex Electron Distributions 125--131
Masataka Nagaoka and
Yoshishige Okuno and
Tokio Yamabe ``Statistical-mechanical'' understanding
of chemical reaction mechanism in
solution: Energy fluctuations and heat
capacities for isomerization of
formamidine in aqueous solution . . . . 133--145
W. Wenzel and
M. M. Steiner and
K. G. Wilson Scaling Behavior of Dynamic Correlation
Effects . . . . . . . . . . . . . . . . 147--157
David H. Mosley Perspectives for Java-Based
Computational Quantum Chemistry . . . . 159--165
P. Reinhardt and
J-P Malrieu and
A. Povill and
J. Rubio Localized Orbitals in Nonmetallic Ring
Systems . . . . . . . . . . . . . . . . 167--180
H. Safouhi and
D. Pinchon and
P. E. Hoggan Efficient Evaluation of Integrals for
Density Functional Theory: Nonlinear D
Transformations to Evaluate Three-Center
Nuclear Attraction Integrals over B
Functions . . . . . . . . . . . . . . . 181--188
Felix A. Pahl Atomic Calculations with an Augmented
Fourier Basis . . . . . . . . . . . . . 189--197
C. Pérez Del Valle and
R. Lefebvre and
O. Atabek Dressed Potential Energy Surface of the
Hydrogen Molecule in High-Frequency
Floquet Theory . . . . . . . . . . . . . 199--203
L. Bytautas and
D. J. Klein Symmetry Aspects of Nonrigid Molecules
and Transition Structures in Chemical
Reactions . . . . . . . . . . . . . . . 205--217
Y. Luo and
D. Jonsson and
P. Norman and
K. Ruud and
O. Vahtras and
B. Minaev and
H. Ågren and
A. Rizzo and
K. V. Mikkelsen Some Recent Developments of High-Order
Response Theory . . . . . . . . . . . . 219--239
Hajime Torii and
Mitsuo Tasumi Intermolecular Hydrogen Bonding and
Low-Wave-Number Vibrational Spectra of
Formamide, $N$-Methylformamide, and
$N$-Methylacetamide in the Liquid State 241--252
Martina Kieninger and
Oscar N. Ventura and
Sandor Suhai Density Functional Investigations of
Carboxyl Free Radicals: Formyloxyl,
Acetyloxyl, and Benzoyloxyl Radicals . . 253--267
M. Nakano and
S. Yamada and
S. Kiribayashi and
K. Yamaguchi Hyperpolarizabilities of one-dimensional
H$_n$ systems: Second
hyperpolarizability density analyses for
regular and charged solitonlike linear
chains . . . . . . . . . . . . . . . . . 269--282
Zexing Cao and
Wei Wu and
Qianer Zhang Spectroscopic constants and bonding
features of the low-lying states of LiB
and LiB$^+$: Comparative study of VBSCF
and MO theory . . . . . . . . . . . . . 283--290
Shogo Sakai Theoretical Model for the Reaction
Mechanisms of Singlet Carbene Analogs
into Unsaturated Hydrocarbon and the
Origin of the Activation Barrier . . . . 291--302
Pedro M. Viruela and
Rafael Viruela and
Enrique Orti Difficulties of density functional
theory in predicting the torsional
potential of 2,2$\prime$-bithiophene . . 303--312
V. Galasso Theoretical study of structure and NMR
properties of the $\mu$-hydrido-bridged
cyclodecyl cation and related systems 313--320
Zhen-Feng Xu and
De-Cai Fang and
Xiao-Yuan Fu Ab initio study on the reaction
2NH$_2\rightarrow$NH+NH$_3$ . . . . . . 321--329
Boris Galabov and
Todor Dudev and
Sonia Ilieva and
James R. Durig Creation of Intensity Theory in
Vibrational Spectroscopy: Key Role of Ab
Initio Quantum Mechanical Calculations 331--339
L. Turi Nagy and
M. Micov and
\vL. Benco and
M. Li\vska and
P. Mach and
D. Tunega Electronic Structure of Alumina Surface 341--350
M. A. San Miguel and
C. J. Calzado and
Javier Fernández Sanz First principles study of Na adsorption
on TiO$_2$ (110) surface . . . . . . . . 351--357
Javier Fernández Sanz and
Hasssan Rabaâ and
Flor M. Poveda and
Antonio M. Márquez and
Carmen J. Calzado Theoretical models for
$\gamma$-Al$_2$O$_3$ (110) surface
hydroxylation: An ab initio embedded
cluster study . . . . . . . . . . . . . 359--365
João B. L. Martins and
Elson Longo and
Carlton A. Taft CO$_2$ and NH$_3$ interaction with ZnO
surface: An AM1 study . . . . . . . . . 367--374
Shen-Xiu Xiao and
Sheng-Yong Yang and
Tian-Lang Chen Electronic structure and catalytic
properties of Waugh-type anion
(NiMo$_9$O$_{32}$)$^{6-}$ . . . . . . . 375--378
Junko Takahashi and
Masataka Nagaoka and
Koichi Masuda Quantum Mechanical Treatment for the
Diffusion Process of a Hydrogen Atom on
the Amorphous Water Ice Surface . . . . 379--385
Carme Rovira and
Michele Parrinello Oxygen Binding to Iron-Porphyrin: A
Density Functional Study Using Both LSD
and LSD + GC Schemes . . . . . . . . . . 387--394
Giuliano Alagona and
Caterina Ghio and
Alessandro Agresti and
Riccardo Pratesi Ab initio relative stability of a few
conformers of bilirubin in vacuo and
in aqueous solution (PCM) . . . . . . . 395--405
Rudolf Friedemann and
Anne Von Fircks and
Stefan Naumann GROMOS-MD Simulations on the Coenzyme
Thiamin Diphosphate in Apoenzyme
Environment . . . . . . . . . . . . . . 407--413
Chitrani Medhi and
S. P. Bhattacharyya Macroscopic Solvent Polarization-Induced
Reorganization of the Electron Density
in Different Excited States: A Study on
Formaldehyde Molecule by a
Multiconfiguration Self-Consistent
Reaction-Field Method . . . . . . . . . 415--428
Jacob Katriel Products of Arbitrary Class-Sums in the
Symmetric Group . . . . . . . . . . . . 429--440
Bijoy Kr. Dey and
B. M. Deb Femtosecond Quantum Fluid Dynamics of
Helium Atom Under an Intense Laser Field 441--474
D. Belmiloud and
M. Jacon DVR Study of the ${\rm A}_2{\rm B}_2
\leftarrow {\rm X}^2{\rm A}_1$
Absorption Spectrum of ${\rm NO}_2$ . . 475--489
Masanori Tachikawa and
Kazuhide Mori and
Kazunari Suzuki and
Kaoru Iguchi Full Variational Molecular Orbital
Method: Application to the
Positron-Molecule Complexes . . . . . . 491--501
Y. Anusooya and
Aparna Chakrabarti and
Swapan K. Pati and
S. Ramasesha Ring Currents in Condensed Ring Systems 503--513
Qinmi Wang and
Hualiang Jiang and
Jianzhong Chen and
Kaixian Chen and
Ruyun Ji On the possible reaction pathway for the
acylation of AChE-catalyzed hydrolysis
of ACh: Semiempirical quantum chemical
study . . . . . . . . . . . . . . . . . 515--525
Anonymous Books received . . . . . . . . . . . . . 527--527
Anonymous Introduction . . . . . . . . . . . . . . 529--529
David A. Mazziotti 3,5-Contracted Schrödinger Equation:
Determining Quantum Energies and Reduced
Density Matrices Without Wave Functions 557--570
Péter R. Surján and
Mihály Kállay and
Ágnes Szabados Nonconventional Partitioning of the
Many-Body Hamiltonian for Studying
Correlation Effects . . . . . . . . . . 571--581
Kieron Burke and
Federico G. Cruz and
Kin-Chung Lam Unambiguous Exchange --- Correlation
Energy Density for Hooke's Atom . . . . 583--589
V. Karasiev and
E. V. Ludeña and
R. López-Boada SCF Calculations with Density-Dependent
Local-Exchange Potential . . . . . . . . 591--600
T. Daniel Crawford and
John F. Stanton Investigation of an Asymmetric
Triple-Excitation Correction for
Coupled-Cluster Energies . . . . . . . . 601--611
W. Wenzel Excitation Energies in
Brillouin--Wigner-Based Multireference
Perturbation Theory . . . . . . . . . . 613--622
Frank E. Harris More About the Leaky Aquifer Function 623--626
Burke Ritchie and
Charles A. Weatherford Use of a Fast Fourier Transform (FFT) 3D
Time-Dependent Schrödinger Equation
Solver in Molecular Electronic Structure 627--635
Thorstein Thorsteinsson and
David L. Cooper Modern Valence Bond Descriptions of
Molecular Excited States: An Application
of CASVB . . . . . . . . . . . . . . . . 637--650
J. V. Ortiz Approximate Brueckner orbitals and
shakeup operators in electron propagator
calculations: Applications to F$^-$ And
OH$^-$ . . . . . . . . . . . . . . . . . 651--658
Y. Shigeta and
H. Takahashi and
S. Yamanaka and
M. Mitani and
H. Nagao and
K. Yamaguchi Density Functional Theory Without the
Born--Oppenheimer Approximation and Its
Application . . . . . . . . . . . . . . 659--669
Zhixin Qian and
Viraht Sahni Analytical Asymptotic Structure of the
Pauli, Coulomb, and Correlation-Kinetic
Components of the Kohn--Sham Theory
Exchange --- Correlation Potential in
Atoms . . . . . . . . . . . . . . . . . 671--680
Á. Nagy Excited States in Density Functional
Theory . . . . . . . . . . . . . . . . . 681--691
M. C. Michelini and
R. Pis Diez and
A. H. Jubert A Density Functional Study of Small
Nickel Clusters . . . . . . . . . . . . 693--701
Mark J. Hagmann Stable and Efficient Numerical Method
for Solving the Schrödinger Equation to
Determine the Response of Tunneling
Electrons to a Laser Pulse . . . . . . . 703--710
Sergei Tretiak and
Vladimir Chernyak and
Shaul Mukamel Excited Electronic States of
Carotenoids: Time-Dependent
Density-Matrix-Response Algorithm . . . 711--727
Alexander J. McKellar and
Dodi Heryadi and
Danny L. Yeager Balanced complete active space choices
with the multiconfigurational spin
tensor electron propagator method: The
vertical ionization potentials of NH$_2$ 729--736
Kenji Kamada and
Minoru Ueda and
Hidemi Nagao and
Keiko Tawa and
Takushi Sugino and
Yo Shimizu and
Koji Ohta Effect of Heavy Atom on the Second
Hyperpolarizability of Tetrahydrofuran
Homologs Investigated by Ab Initio
Molecular Orbital Method . . . . . . . . 737--743
Agostinho Serrano and
Sylvio Canuto Structure Dependence of the Low-Lying
Excited States and the First Dipole
Hyperpolarizability of Phenol Blue . . . 745--750
Beno\^\it Champagne and
Éric A. Perp\`ete and
Jean-Marie André Nonresonant frequency dispersion of the
electronic second hyperpolarizability of
all-trans polysilane chains: An ab
initio TDHF oligomeric approach . . . . 751--761
Anna Calderone and
Jean-Pol Vigneron Computation of the Electromagnetic
Harmonics Generation by Stratified
Systems Containing Nonlinear Layers . . 763--770
Shashi P. Karna Theory and Calculations of Electric
Field Effects on Hyperfine Interactions 771--778
N. H. March Differential Equations for Ground-State
Electron Density and Slater Sum in Atoms
and Molecules With and Without External
Fields . . . . . . . . . . . . . . . . . 779--788
P. Schmelcher Ground States of Atoms and Molecules in
Strong Magnetic Fields . . . . . . . . . 789--795
Leslie G. Butler and
Andrew W. Maverick and
Cenobio H. Gallegos and
Jeffrey D. Goettee and
Bruce R. Marshall and
C. Maxwell Fowler and
Dwight G. Rickel and
Joseph M. Gonzales and
Leonard J. Tabaka Some Aspects of Data Processing for an
Optical Absorption Experiment in a
Pulsed 1000-Tesla Magnet . . . . . . . . 797--804
Carlos F. Bunge and
Rocio Jáuregui and
Eugenio Ley-Koo Optimal Decoupling of Positive- and
Negative-Energy Orbitals in Relativistic
Electronic Structure Calculations Beyond
Hartree--Fock . . . . . . . . . . . . . 805--812
Marius Jonas Vilkas and
Yasuyuki Ishikawa and
Konrad Koc Second-Order Multiconfigurational
Dirac--Fock Calculations on Boronlike
Ions . . . . . . . . . . . . . . . . . . 813--823
J. C. Boettger Relativistic Effects on the Structural
Phase Stability of Molybdenum . . . . . 825--830
Eugene S. Kryachko Water Cluster Approach to Study
Hydrogen-Bonded Pattern in Liquid Water:
Ab Initio Orientational Defects in Water
Hexamers and Octamers . . . . . . . . . 831--853
Leonid Gorb and
Jerzy Leszczynski Intramolecular Proton Transfer in
Monohydrated Tautomers of Cytosine: An
Ab Initio Post-Hartree--Fock Study . . . 855--862
Lumelle A. Schmiedekamp-Schneeweis and
Judy Ozment Payne Intramolecular Hydrogen Bonding in
Resonance-Stabilized Systems . . . . . . 863--875
Christoph Ebner and
Roland Sansone and
Michael Probst Quantum Chemical Study of the
Interaction of Nitrate Anion with Water 877--886
Yao-Yuan Chuang and
Christopher J. Cramer and
Donald G. Truhlar The Interface of Electronic Structure
and Dynamics for Reactions in Solution 887--896
Michael F. Herman The Development of Semiclassical
Dynamical Methods and Their Application
to Vibrational Relaxation in
Condensed-Phase Systems . . . . . . . . 897--907
Anil Kumar and
Bidhan C. Saha and
Charles A. Weatherford Single-electron-capture cross sections
by alpha-particles from ground state
K$(4s)$ and Rb$(5s)$: A molecular-state
approach . . . . . . . . . . . . . . . . 909--917
L. E. Porter Bethe--Bloch Stopping-Power Parameters
for GaAs and ZnSe . . . . . . . . . . . 919--924
Amy J. Boone and
David H. Magers and
Jerzy Leszczy\'nski Searches on the potential energy
hypersurfaces of GeCH$_2$, GeSiH$_2$,
and Ge$_2$ H$_2$ . . . . . . . . . . . . 925--932
Mark E. Casida and
Kim C. Casida and
Dennis R. Salahub Excited-state potential energy curves
from time-dependent density-functional
theory: A cross section of
formaldehyde's $^1A_1$ manifold . . . . 933--941
Joseph M. Paikeday and
Amber Longstreet Effective Potential for $e$-Neon and
$e$-Argon Scattering by DCS Minimization
at Intermediate Energies . . . . . . . . 943--950
Humberto Soscún and
Javier Hernández and
Olga Castellano and
Gilberto Díaz and
Alan Hinchliffe Ab Initio SCF-MO Study of the Topology
of the Charge Distribution of Acid Sites
of Zeolites . . . . . . . . . . . . . . 951--960
Ming-Der Su and
San-Yan Chu Singlet-triplet splitting and the
activation of C\singlebondH bond for
($\eta^5$-C$_5$H$_5$)M(CO) isoelectronic
fragments: A theoretical study . . . . . 961--971
F. De Brito Mota and
J. F. Justo and
A. Fazzio Structural and Electronic Properties of
Silicon Nitride Materials . . . . . . . 973--980
Gustavo A. Arteca Analysis of Three-Dimensional Molecular
Shape Using Surface Area and Molecular
Volume Scaling Descriptors . . . . . . . 981--992
A. V. Larin and
D. P. Vercauteren Approximations of the Mulliken Charges
for the Oxygen and Silicon Atoms of
Zeolite Frameworks Calculated with a
Periodic Hartree--Fock Scheme . . . . . 993--1001
Janet E. Del Bene and
John D. Watts and
Rodney J. Bartlett Structure and properties of
NH$_5$$^{2+}$: A dication with two
2-electron 3-center bonds . . . . . . . 1003--1007
Jan Cz. Dobrowolski and
Aleksander P. Mazurek C$_{60}$ carbyne knots (from 0$_1$ to
6$_3$): Theoretical NMR spectra . . . . 1009--1015
T. Levitina and
E. J. Brändas Perturbed Ellipsoidal Wave Functions for
Quantum Scattering . . . . . . . . . . . 1017--1022
Lars Freund and
Martin Klessinger Photochemical Reaction Pathways of
Ethylene . . . . . . . . . . . . . . . . 1023--1028
S. Castillo and
V. Bertin and
E. Solano-Reyes and
H. Luna-Garcia and
A. Cruz and
E. Poulain Theoretical Studies on Hydrogen
Activation by Iridium Dimers . . . . . . 1029--1035
O. Dolgounitcheva and
V. G. Zakrzewski and
J. V. Ortiz and
G. V. Ratovski Electron Propagator Theory of
Conformational Effects on Anisole and
Thioanisole Photoelectron Spectra . . . 1037--1043
I. Flamant and
J. G. Fripiat and
J. Delhalle Advantages of the Fourier Space RHF Band
Structure Approach: Application to
Polyoxymethylene Using a Distributed
Basis Set of $s$-Type Gaussian Functions 1045--1054
Petter Persson and
Arvids Stashans and
Robert Bergström and
Sten Lunell Periodic INDO calculations of organic
adsorbates on a TiO$_2$ surface . . . . 1055--1066
Simon Dorfman and
David Fuks and
Vlad Liubich Sign of the Interaction Parameter in
Disordered Fe-Al Alloys . . . . . . . . 1067--1073
Hidemi Nagao and
Masaki Mitani and
Masamichi Nishino and
Yasuteru Shigeta and
Yasunori Yoshioka and
Kizashi Yamaguchi Possibility of Charge-Mediated
Superconductors in the Intermediate
Region of Metal-Insulator Transitions 1075--1084
Donald E. Ellis and
Simon Dorfman and
David Fuks and
Ronit Evenhaim and
Kleber C. Mundim Embedded Cluster and Supercell Study of
the Structure of the Interstitial Cu-C
Solid Solutions . . . . . . . . . . . . 1085--1092
Jean-Pol Vigneron and
Abboud Benaissa and
Isabelle Derycke and
Alain Wiame and
R. Sporken Atomic motion at germanium surfaces:
Scanning tunneling microscopy and Monte
Carlo simulations . . . . . . . . . . . 1093--1097
Anonymous Published Symposia . . . . . . . . . . . XII
Anonymous Volume Table of Contents . . . . . . . . I
Anonymous Introduction . . . . . . . . . . . . . . 1099--1099
S. M. Tasso and
L. Bruno-Blanch and
G. L. Estiú On the Origin of the Lack of
Anticonvulsant Activity of Some
Valpromide Derivatives . . . . . . . . . 1127--1136
Jane S. Murray and
Fakher Abu-Awwad and
Peter Politzer and
Leslie C. Wilson and
Allan S. Troupin and
Ryan E. Wall Molecular Surface Electrostatic
Potentials of Anticonvulsant Drugs . . . 1137--1143
Cristiano Ruch Werneck Guimarães and
Joaquim Delphino Da Motta Neto and
Ricardo Bicca De Alencastro Phytochrome Structure: A New
Methodological Approach . . . . . . . . 1145--1157
Krassimir K. Stavrev and
Michael C. Zerner Studies on the Hydrogenation Steps of
the Nitrogen Molecule at the \em
Azotobacter vinelandii Nitrogenase Site 1159--1168
Michael Ramek and
Sanja Tomic\' RHF Conformational Analysis of the Auxin
Phytohormones $n$-Ethyl-Indole-3-Acetic
Acid $(n = 4, 5, 6)$ . . . . . . . . . . 1169--1175
George R. Pack and
Linda Wong and
Gene Lamm P$K_a$ of cytosine on the third strand
of triplex DNA: Preliminary
Poisson--Boltzmann calculations . . . . 1177--1184
Stephen P. Molnar and
James W. King Parametric Transform and Moment Indices
in the Molecular Dynamics of $n$-Alkanes 1185--1194
M. L. Lorenzini and
L. Bruno-Blanch and
G. L. Estiú Theoretical Approach to the
Pharmacophoric Pattern of GABAB Analogs 1195--1208
Milan Randi\'c and
Jan Cz. Dobrowolski Optimal Molecular Connectivity
Descriptors for Nitrogen-Containing
Molecules . . . . . . . . . . . . . . . 1209--1215
Anonymous Volume Title Page . . . . . . . . . . . 1217
H. L. Kennedy and
Y. Zhao Evaluation of Integrals over STOs on
Different Centers and the Complementary
Convergence Characteristics of
Ellipsoidal-Coordinate and Zeta-Function
Expansions . . . . . . . . . . . . . . . 1--13
M. W. Cadilhe and
J. J. Soares Neto Classical Four-Body Problem in
Hyperspherical Coordinates . . . . . . . 15--24
Yannis Komninos and
Cleanthes A. Nicolaides Molecular Shape, Shape of the
Geometrically Active Atomic States, and
Hybridization . . . . . . . . . . . . . 25--34
Hiroshi Ichikawa and
Atsushi Yoshida Complete One- and Two-Center
Partitioning Scheme for the Total Energy
in the Hartree--Fock Theory . . . . . . 35--46
Thomas R. Cundari and
Wentao Fu Reaction pathways for model II-VI
precursors: A computational study . . . 47--56
Regina R. Monaco and
William C. Gardiner and
Stephen Kirschner Semiempirical Studies of Ring Twisting
in cis-Stilbene and Related Biomolecules 57--62
Mohammadou Mérawa and
Michel Rérat and
Albert Lichanot Compton Profiles and Polarizability as
Two Similar Probes of the Electronic
Structure of 14 Electron Diatomic
Molecules: An Ab Initio Study . . . . . 63--74
Wan-Ping Hu and
Sean A. Harris and
Peter W. Harland and
Leon F. Phillips Collisional Reorientation of
Symmetric-Top Molecules in Stark Fields 75--82
Hidetsugu Ikegami Coherent positronium molecule Ps$_n$ and
scanning clustering microscopy . . . . . 83--99
Tarmo Tamm and
Jüri Tamm and
Mati Karelson A Quantum-Mechanical Study of Oxidized
Oligopyrroles . . . . . . . . . . . . . 101--109
Lawrence J. Dunne Application of the Field-Theoretic
Method of Bohm and Pines to a Study of
the Metal-Insulator Transition in Doped
Dielectric Media . . . . . . . . . . . . 111--120
Gloria E. Moyano and
José L. Villaveces Approximation to Wave Functions,
Energies, and Energy Derivatives for
Molecular Systems Based on Distribution
Theory . . . . . . . . . . . . . . . . . 121--132
Shmuel Zilberg and
Yehuda Haas The Electron-Pair Origin of
Antiaromaticity: Spectroscopic
Manifestations . . . . . . . . . . . . . 133--145
R. Eid Higher Order Finite Element Solution of
the One-Dimensional Schrödinger Equation 147--152
A. L. Almeida and
J. B. L. Martins and
C. A. Taft and
E. Longo and
W. A. Lester Jr. Theoretical Study of Water Coverage on
MgO Surfaces . . . . . . . . . . . . . . 153--165
David C. Moule and
Richard H. Judge and
Haisheng Liu and
Edward C. Lim Torsional symmetry dependence of $S_1$
dynamics in molecules that undergo
methyl internal rotation . . . . . . . . 167--176
S. Yamada and
M. Nakano and
H. Nagao and
K. Yamaguchi Electron Correlation and Structure
Dependencies of the Second
Hyperpolarizability of Ethylene . . . . 177--183
J. C. Angulo and
E. Romera Improved Upper Bounds for the Atomic
Ionization Potential . . . . . . . . . . 185--189
P. C. Mishra and
Anil Kumar Modified Hybridization Displacement
Charge Scheme for $\pi$-Electron
Systems: Study of Molecular
Electrostatic Potential Maps . . . . . . 191--200
Ying Dai and
Shi-liang Ding Lie Algebraic Approach to Multiphoton
Excitation of Diatomic Molecules in
Intense Laser Fields . . . . . . . . . . 201--207
Cleanthes A. Nicolaides On the Application of Conventional
Quantum Chemistry Methods of Computation
to States Perturbed by the Continuous
Spectrum . . . . . . . . . . . . . . . . 209--213
Michael C. Zerner Book review . . . . . . . . . . . . . . 215--215
I. Lukovits and
S. Nikoli\'c and
N. Trinajsti\'c Resistance Distance in Regular Graphs 217--225
Mireille Defranceschi and
Claude Le Bris Computing a Molecule in Its Environment:
A Mathematical Viewpoint . . . . . . . . 227--250
Motoyuki Shiga and
Fumihiko Aiga and
Kotoku Sasagane Dynamic Hyperpolarizabilities in
Mòller--Plesset Perturbation Theory . . . 251--271
S. El-Taher Theoretical Study on the Gas-Phase
Reactivity of Halogenated Alkylperoxyl
Radicals Toward Alkenes . . . . . . . . 273--283
D. Wechsler and
J. Ladik Contribution to the Theory of
High-Temperature Superconductivity in
YBa$_2$Cu$_3$O$_7$ . . . . . . . . . . . 285--294
M. Nakano and
S. Yamada and
H. Nagao and
K. Yamaguchi Numerical coupled Liouville approach:
Application to second
hyperpolarizability of molecular
aggregate . . . . . . . . . . . . . . . 295--306
F. E. Jorge and
E. P. Muniz Accurate Adapted Gaussian Basis Sets for
the Atoms from H Through Xe . . . . . . 307--312
Maofa Ge and
Jikang Feng and
Cheng Yang and
Zhiru Li and
Chiachung Sun DFT studies on Ti$_n$C$_{2n}$ $(n =
1{\rm --}6)$ clusters . . . . . . . . . 313--318
Josep M. Oliva Bonding in Benzene Methylene Isomers:
Modern VB Study Using Spin-Coupled
Theory . . . . . . . . . . . . . . . . . 319--327
S. Yamada and
M. Nakano and
K. Yamaguchi CAS-SCF and Density Functional
Calculations of Second
Hyperpolarizabilities for a Nitronyl
Nitroxide Radical . . . . . . . . . . . 329--336
V. S. Gurin Quantum chemistry of quantum
size-effects in semiconductors: Small
clusters electronic structure
calculations . . . . . . . . . . . . . . 337--341
Genady Davidov and
David Fuks and
Simon Dorfman and
Genrich L. Krasko Volume-Dependent Potential Approach for
Tungsten . . . . . . . . . . . . . . . . 343--348
S. M. Patra and
S. Vishveshwara Classification of Polymer Structures by
Graph Theory . . . . . . . . . . . . . . 349--356
Hendrik J. Monkhorst Book review . . . . . . . . . . . . . . 357--358
A. V. Titov and
N. S. Mosyagin Generalized relativistic effective core
potential: Theoretical grounds . . . . . 359--401
Fumihiko Aiga and
Tsukasa Tada Multiple Cluster Model (MCM) for Surface
Reaction Systems . . . . . . . . . . . . 403--413
J. A. Cogordan and
M. Mayoral and
E. Angeles and
R. A. Toscano and
R. Martínez Neuroleptic and antidepressant tricyclic
compounds: Theoretical study for
predicting their biological activity by
semiempirical, density functional, and
Hartree--Fock methods . . . . . . . . . 415--432
Carlos Kubli-Garfias Comparative Study of the Electronic
Structure of Pregnanolones by Ab Initio
Theory . . . . . . . . . . . . . . . . . 433--440
Hendrik J. Monkhorst Book review . . . . . . . . . . . . . . 441--442
Anonymous Volume Table of Contents . . . . . . . . i
I. Porras and
F. Arias De Saavedra Description of correlated densities for
few-electron atoms by simple functional
forms . . . . . . . . . . . . . . . . . 443--454
I. Porras and
D. Matthew Feldmann and
Frederick W. King A nonlinear programming approach to
lower bounds for the ground-state energy
of helium . . . . . . . . . . . . . . . 455--463
J. Morales and
J. J. Peña and
G. Ovando and
V. Gaftoi Theoretical and Computational
Development --- Generalized Potentials:
Free Particle, Harmonic, and Morse
Partner Potentials . . . . . . . . . . . 465--472
Viraht Sahni and
Marlina Slamet Electron correlations in Kohn--Sham
exchange-only theory . . . . . . . . . . 473--480
Branko S. Jursic High-Level Ab Initio Computational Study
of Doublet and Quartet Nitrogen Reaction
with Methane . . . . . . . . . . . . . . 481--490
Toshikatsu Koga and
Katsutoshi Kanayama and
Shinya Watanabe and
Ajit J. Thakkar Analytical Hartree--Fock wave functions
subject to cusp and asymptotic
constraints: He to Xe, Li$^+$ to Cs$^+$,
H$^-$ to I$^-$ . . . . . . . . . . . . . 491--497
M. E. Alikhani Structural, vibrational, and bonding
analysis of M$_2$\bondSiO (M = Li or Ag)
using density functional theory . . . . 499--503
Juan Sebastian Gómez-Jeria and
Luis Lagos-Arancibia Quantum-Chemical Structure-Affinity
Studies on Kynurenic Acid Derivatives as
Gly/NMDA Receptor Ligands . . . . . . . 505--511
Erik Deumens Book Review . . . . . . . . . . . . . . 513--514
Anonymous Volume Title Page . . . . . . . . . . . 515
Rafie H. Abu-Eittah and
A. M. Al-Omar Electronic Absorption Spectra of Some
Highly Perturbed N-Sulfinylanilines:
Molecular Orbital Treatment . . . . . . 1--13
Fateh S. Nandel and
Nandita Malik and
Balvinder Singh and
D. V. S. Jain Conformational structure of peptides
containing dehydroalanine: Formation of
$\beta$-bend ribbon structure . . . . . 15--23
Ari Lahti and
Matti Hotokka and
Kari Neuvonen and
Gunnar Karlström A CASSCF study on the lowest
$\pi\rightarrow\pi*$ excitation of
urocanic acid . . . . . . . . . . . . . 25--37
Marian Czerwi\'nski Local density functional theory applied
to spin coupling in Fe$_6$S$_6$$^{5+}$
supercluster . . . . . . . . . . . . . . 39--51
Guosen Yan and
Ying Xue and
Daiqian Xie Theoretical Studies of Force Fields and
IR Spectra of Isocytosine . . . . . . . 53--60
Andrea Caneschi and
Fabrizia Fabrizi de Biani and
Lars Kloo and
Piero Zanello Magnetic and Redox Properties in
Hydroxo- and Alkoxo-Bridged Fe(III)
Binuclear Complexes: A Density
Functional Study . . . . . . . . . . . . 61--71
Djamal Bouzida and
Paul A. Rejto and
Sandra Arthurs and
Anthony B. Colson and
Stephan T. Freer and
Daniel K. Gehlhaar and
Veda Larson and
Brock A. Luty and
Peter W. Rose and
Gennady M. Verkhivker Computer Simulations of Ligand-Protein
Binding with Ensembles of Protein
Conformations: A Monte Carlo Study of
HIV-1 Protease Binding Energy Landscapes 73--84
Robert Ponec and
Ramon Carbó-Dorca Chemical bonds from the condition of
minimal pair fluctuation: Correlated
case . . . . . . . . . . . . . . . . . . 85--91
Frederick W. King Convergence accelerator approach for the
evaluation of some three-electron
integrals containing explicit $r_{ij}$
factors . . . . . . . . . . . . . . . . 93--99
Rikuzo Seto and
Ivan V. Stankevich On an Application of the Intermediate
Hamiltonian Method for Molecular Systems 101--107
Daniel Zeroka and
James O. Jensen and
Alan C. Samuels Infrared Spectra of Some Isotopomers of
Isopropylamine: A Theoretical Study . . 109--126
Robert Ponec and
Roberto C. Bochicchio Nonlinear pair population analysis: The
study of basis-set dependence . . . . . 127--137
Young-Kyu Han and
Cheolbeom Bae and
Yoon Sup Lee Two-Component Calculations of Spin-Orbit
Effects for a van der Waals Molecule
Rn$_2$ . . . . . . . . . . . . . . . . . 139--143
Soo Gyeong Cho and
Bang Sam Park Ab initio and density functional studies
on bonding nature of the N\bondN bonds
in 1,2,5-trinitroimidazole and
1,2,4,5-tetranitroimidazole . . . . . . 145--154
S. B. Trickey Book review . . . . . . . . . . . . . . 155--156
André Melo and
Maria João Ramos A New Partitioning Scheme for Molecular
Interacting Systems Within a
Multiconfigurational or
Monoconfigurational Hartree--Fock
Formalism . . . . . . . . . . . . . . . 157--176
M. Theologitis and
G. C. Screttas and
S. G. Raptis and
M. G. Papadopoulos The Polarizability and the Second
Hyperpolarizability of
Tetrakis(phenylethynyl)ethene and
Several of Its Lithiated Derivatives . . 177--187
Li-Hwa Lu Density Functional Study of
Tricyclo(3,3,1,13,7)decane and
Tricyclo(3,3,1,13,7)decsilane and Their
Halogen Derivatives . . . . . . . . . . 189--198
Qian Shu Li and
Au Chin Tang Vibration Spectra and NMR Spectra of
Octahedral ($O_h$ and $O$) Fullerenes 199--205
B. L. Burrows and
A. T. Amos and
S. G. Davison Approximations in the Theory of Charge
Transfer Through Bridged Systems . . . . 207--220
Xin Xu and
Xin Lü and
Nanqin Wang and
Qianer Zhang and
Masahiro Ehara and
Hiroshi Nakatsuji CASSCF Study of Bonding in NiCO and FeCO 221--231
Jonathan C. Rienstra-Kiracofe and
Henry F. Schaefer III Book review . . . . . . . . . . . . . . 233--234
Anonymous Lionel Goodman . . . . . . . . . . . . . 235
Anonymous Photo of Lionel Goodman . . . . . . . . 235--235
Michael Kasha Introduction: Lionel Goodman's Research
Career . . . . . . . . . . . . . . . . . 237--237
Anonymous Biographical Sketch --- Lionel Goodman 239--239
Anonymous Lionel Goodman --- Publications . . . . 241--244
Anonymous PhD Students and Post-Doctoral Fellows
of Lionel Goodman . . . . . . . . . . . 245--245
Anonymous List of participants . . . . . . . . . . 247--247
Andrzej A. Jarz\kecki and
Ernest R. Davidson and
Quan Ju and
Charles S. Parmenter Scaled Quantum Mechanical Study of
Vibrational Force Field for
$p$-difluorobenzene and
$p$-fluorotoluene . . . . . . . . . . . 249--260
R. Lefebvre High-Frequency Floquet Theory: Test of
the Applicability of the Golden Rule . . 261--267
J. K. Badenhoop and
F. Weinhold Natural Steric Analysis of Internal
Rotation Barriers . . . . . . . . . . . 269--280
Hendrik J. Monkhorst Views of a Molecule by Chemists and
Physicists . . . . . . . . . . . . . . . 281--285
Hideki Mizobe and
Hiroko Shimada and
Ryoichi Shimada Pressure-Induced Phase Transitions of
1,2,4,5- Tetrafluorobenzene Crystal . . 287--293
Debora Henseler and
Rupert Rebentisch and
Georg Hohlneicher Interconversions of $Z$-1,3,5-hexatriene
conformers: A theoretical study . . . . 295--305
A. M. Mebel and
H. L. Lin and
S. H. Lin Ab initio molecular orbital and density
functional study of the C$_6$
H$_6$\cdotI$_2$ complex in the ground
and excited electronic states . . . . . 307--318
Peter Babinec and
Jerzy Leszczynski An ab initio study of the structures and
properties of the XH$_4$$^{2+}$ and
XH$_6$$^{2+}$ (X = C, Si, Ge) dications 319--324
F. A. Matsen The Freeon Theory of Molecular Magnets.
III. The Linear Polyene Model . . . . . 325--329
Jerzy Cioslowski and
Tereza Varnali Systematic Analysis of Substituent
Effects. II. Charges and Energies of
Atoms in Fluorochloroethanes . . . . . . 331--339
John G. Philis and
Constantine Kosmidis Searching for the Conformers of
$n$-Butylbenzene . . . . . . . . . . . . 341--345
Bruce J. Fender and
Kurt W. Short and
David K. Hahn and
Patrik R. Callis Vibrational Assignments for Indole with
the Aid of Ultrasharp Phosphorescence
Spectra . . . . . . . . . . . . . . . . 347--356
Irwin Tobias Quantum Theory of Thermal Fluctuations
in DNA Miniplasmids . . . . . . . . . . 357--360
Mary K. Raymond and
Josef Michl Quantum Confinement Induced Collapse of
a Large to a Small Radius Self-Trapped
Exciton in a Permethylated Polysilane
Chain . . . . . . . . . . . . . . . . . 361--367
Xuan Yao and
Sean P. McGlynn Optogalvanism in a Neon Plasma . . . . . 369--377
Per-Olov Löwdin Connection Between Semi-Empirical and Ab
Initio Methods in the Quantum Theory of
Molecular Electronic Spectra . . . . . . 379--391
William H. Adams Definition of Eigenproblems Suited to
Intermolecular Perturbation Theory . . . 393--404
Ming-Der Su and
San-Yan Chu Density functional theory of C\bondH
bond activation by transition-metal
complex: A ($\eta^5$-C$_5$H$_5$)ML (M =
Rh, Ir; L = CH$_2$, CO, SH$_2$,
PH$_3$)+CH$_4$ case study . . . . . . . 405--410
A. Vivier-Bunge and
V. H. Uc and
Y. G. Smeyers Two-Dimensional Treatment of the
Aldehydic Carbonyl Torsion and Hydrogen
Wagging in Gas-Phase Propanal . . . . . 411--420
Javier Catalán and
Juan Carlos Del Valle and
Cristina Díaz and
Jose Palomar and
Jose L. G. De Paz and
Michael Kasha Solvatochromism of Fluorophores with an
Intramolecular Hydrogen Bond and Their
Use as Probes in Biomolecular Cavity
Sites . . . . . . . . . . . . . . . . . 421--438
B. S. Zou and
R. B. Little and
J. P. Wang and
M. A. El-Sayed Effect of Different Capping Environments
on the Optical Properties of CdS
Nanoparticles in Reverse Micelles . . . 439--450
S. Gnanakaran and
R. M. Hochstrasser Effect of Vibrational Coherence on
Rotational Dynamics in Solution . . . . 451--462
William B. Davis and
Michael R. Wasielewski and
Mark A. Ratner Influence of Substituents and Chain
Length on the Optical Properties of
Poly(p-phenylenevinylene) Oligomers . . 463--471
P. P. Schmidt Hall Model Reaction Surface for HCN . . 473--482
Yu. A. Rylov Coupled Quantum-Classical Description in
the Schrödinger Representation . . . . . 483--498
L. I. Gurski\uì and
L. I. Komarov and
A. M. Solodukhin Group of Symmetry of the Periodic System
of Chemical Elements . . . . . . . . . . 499--508
Hideaki Ishikawa and
Kazuo Yamamoto and
Kazumi Fujima and
Misako Iwasawa An Accurate Numerical Multicenter
Integration for Molecular Orbital Theory 509--523
Kenji Mishima and
Koichi Yamashita A Theoretical Study on Quantum Control
of Photodissociation Dynamics by
Ultrashort Chirped Laser Pulses . . . . 525--532
Michael C. Zerner Book Review: \em The Symmetric Group in
Quantum Chemistry, by Ruben Pauncz . . . 533--533
Frank Jensen Book Review: \em Theoretical Organic
Chemistry, by C. Parkanyi . . . . . . . 535--535
Anonymous Volume Table of Contents . . . . . . . . I
Dieter Schuch Effective Description of the Dissipative
Interaction Between Simple Model-Systems
and Their Environment . . . . . . . . . 537--547
Huub J. J. van Dam and
Joop H. van Lenthe and
Paul J. A. Ruttink Exact Size Consistency of Multireference
Mòller--Plesset Perturbation Theory . . . 549--558
V. Gineityte The Matrix Form of the Noncanonical
Theory of Molecular Orbitals . . . . . . 559--570
Branko S. Jursic High-Level Ab Initio Computational Study
of Acetylene Radical Cation and Anion
Decomposition Process . . . . . . . . . 571--579
Boris Minaev and
Hans Ågren Spin Uncoupling in Ethylene Activation
by Palladium and Platinum Atoms . . . . 581--596
Yoshi-Ichi Suzuki Structure of Molecular Energy Levels of
Homonuclear Diatomic Molecules . . . . . 597--604
Anonymous Volume Title Page . . . . . . . . . . . 605
Francesco Faglioni and
William A. Goddard III GVB-RP: A reliable MCSCF wave function
for large systems . . . . . . . . . . . 1--22
Thomas La Cour Jansen and
Sten Rettrup and
C. R. Sarma and
Jaap G. Snijders and
Paolo Palmieri On the evaluation of spin-orbit coupling
matrix elements in a spin-adapted basis 23--27
Joseph S. Francisco An ab initio study of the structures and
energetics of CH$_3$ OCl and CH$_3$ ClO 29--35
Jerzy Moc On the kinetic stability of the SH$_3$ X
species with X = F, Cl . . . . . . . . . 37--43
Thomas Simonson Dielectric relaxation in proteins:
Microscopic and macroscopic models . . . 45--57
Roman Osman and
Giuliano Alagona and
Caterina Ghio Introduction . . . . . . . . . . . . . . 59--60
Cezary Czaplewski and
Marta Pasenkiewicz-Gierula and
Jerzy Ciarkowski G Protein-coupled receptor-bioligand
interactions modeled in a phospholipid
bilayer . . . . . . . . . . . . . . . . 61--70
Francesca Fanelli and
Cristina Menziani and
Alexander Scheer and
Susanna Cotecchia and
Pier G. De Benedetti Theoretical study on receptor-G protein
recognition: New insights into the
mechanism of the $\alpha$1b-adrenergic
receptor activation . . . . . . . . . . 71--83
Anna M. Nilsson and
Mihirinie Wijaywardene and
George Gkoutos and
Keith M. Wilson and
Nelson Fernández and
Christopher A. Reynolds Correlated mutations in the HLA class II
molecule . . . . . . . . . . . . . . . . 85--96
Frank E. Blaney Homology modeling and ab initio
calculations identify a basis for ligand
selectivity for the PPAR$\gamma$ nuclear
hormone receptor . . . . . . . . . . . . 97--111
Djamal Bouzida and
Paul A. Rejto and
Gennady M. Verkhivker Monte Carlo study of ligand-protein
binding energy landscapes with the
weighted histogram analysis method . . . 113--121
György M. Keserü and
István Kolossváry and
István Székely Inhibitors of cytochrome P450 catalyzed
insecticide metabolism: A rational
approach . . . . . . . . . . . . . . . . 123--135
Andrea T. Hadfield and
Adrian J. Mulholland Active-site dynamics of ASADH-A
bacterial biosynthetic enzyme . . . . . 137--146
Karin Kolmodin and
Johan Åqvist Computational modeling of catalysis and
binding in low-molecular-weight protein
tyrosine phosphatase . . . . . . . . . . 147--159
G. Dive and
D. Dehareng Serine peptidase catalytic machinery:
Cooperative one-step mechanism . . . . . 161--174
Giuliano Alagona and
Caterina Ghio and
Susanna Monti Ab initio study of preferential
interactions between aromatic side
chains . . . . . . . . . . . . . . . . . 175--186
L. De Gioia and
P. Fantucci and
B. Guigliarelli and
P. Bertrand Ab initio investigation of the
structural and electronic differences
between active-site models of [NiFe] and
[NiFeSe] hydrogenases . . . . . . . . . 187--195
Maria Pavlov and
Margareta R. A. Blomberg and
Per E. M. Siegbahn New aspects of H$_2$ activation by
nickel-iron hydrogenase . . . . . . . . 197--207
Ursula Rothlisberger and
Paolo Carloni Ab initio molecular dynamics studies of
a synthetic biomimetic model of
galactose oxidase . . . . . . . . . . . 209--218
Nadia Rega and
Maurizio Cossi and
Vincenzo Barone and
Christian Silvio Pomelli and
Jacopo Tomasi Toward an effective and reliable
representation of solvent effects in the
study of biochemical systems . . . . . . 219--227
Jian Hui Wu and
Peter J. Winn and
György G. Ferenczy and
Christopher A. Reynolds Solute polarization and the design of
cobalt complexes as redox-active
therapeutic agents . . . . . . . . . . . 229--236
Elsa S. Henriques and
Margarida Bastos and
Carlos F. G. C. Geraldes and
Maria João Ramos Computational approaches to the study of
some lanthanide (III)-polyazamacrocyclic
chelates for magnetic resonance imaging 237--248
Rebecca Pogni and
Giovanni Della Lunga and
Elena Busi and
Riccardo Basosi Lineshape analysis of
heme-protein-derived radicals based on
simulation of EPR spectra . . . . . . . 249--254
Anonymous List of Participants . . . . . . . . . . 255--263
Lue-Yung Chow Chiu and
Mohammad Moharerrzadeh Fourier transform of spherical Laguerre
Gaussian functions and its application
in molecular integrals . . . . . . . . . 265--273
Marek J. Wójcik and
Marek Boczar and
Marzena Stoma Spectroscopic and theoretical study of
vibrational spectra of hydrogen-bonded
tropolone . . . . . . . . . . . . . . . 275--282
Jin-Quan Chen and
Xiang-Jun Xin and
Peng-Dong Fan and
Jia-Lun Ping Algebraic expressions of irreducible
bases for molecules C$_{20}$ H$_{20}$,
C$_{80}$, and C$_{240}$ . . . . . . . . 283--297
Branko S. Jursic High level of ab initio and density
functional theory evaluation of the
C\bondO bond dissociation energies in
the dimethyl ether anion . . . . . . . . 299--306
Anil Kumar and
Bidhan C. Saha and
Ali A. Khan and
Vijay Kumar and
Sunil K. Verma and
Krishna K. Prasad Depopulation of low-Rydberg Na atom in
collisions with rare gases: A
molecular-state treatment . . . . . . . 307--316
Fernando Mendizabal Theoretical study of the Au-ethylene
interaction . . . . . . . . . . . . . . 317--324
Khaled Fakhreddine and
Hafez Kobeissi and
Mahmoud Korek Bound states of the coupled-channel
Schrödinger equation: General eigenvalue
function . . . . . . . . . . . . . . . . 325--332
Valerio Magnasco and
Arnaldo Rapallo and
Massimo Casanova New translation method for STOs and its
application to calculation of overlap
integrals . . . . . . . . . . . . . . . 333--340
J. Planelles and
J. Karwowski and
W. Jaskólski Adaptation of one-electron basis sets to
spatial confinements . . . . . . . . . . 341--347
Cheng Chen and
Shuang-Fuh Shyu Theoretical study of single-bonded
nitrogen cluster-type molecules . . . . 349--356
Youliang Wang and
John R. Gunn Computational study of structures and
proton transfer in hydrogen-bonded
ammonia complexes using semiempirical
valence-bond approach . . . . . . . . . 357--367
Maciej Gutowski Favorable performance of the DFT methods
in predicting the minimum-energy
structure of the lowest triplet state of
WF$_4$ . . . . . . . . . . . . . . . . . 369--375
Xin Lü and
Xin Xu and
Nanqin Wang and
Qianer Zhang Convergence from clusters to the bulk
solid: Ab initio calculations of
(MgO)$_x$ $(x = 2{\rm --}16)$ clusters 377--386
David A. Micha Book review . . . . . . . . . . . . . . 387--388
C. R. Sarma and
Dipan K. Ghosh and
C. Y. Kadolkar Graphical approach to correlations in
high-spin systems . . . . . . . . . . . 389--393
Andréi Zaitsevskii and
Renzo Cimiraglia Diagrammatic formulation of the
second-order many-body multipartitioning
perturbation theory . . . . . . . . . . 395--401
Michael J. Smit Multicenter integrals over polarization
potential operators . . . . . . . . . . 403--416
Xian-Yang Chen and
Tao Wu and
Quan Ju and
Jie Ma and
Guan-Zhi Ju Theoretical study of reactions between
AlH($^1\Sigma$) and HF molecule . . . . 417--424
Niyazi Bulut and
Abdulkadir Yildiz and
Fahrettin Gögta\cs and
Sinan Akpinar Quantum wave packet study of O($^1$D)
$+$ HCl($v$) $\rightarrow$
ClO($v\prime$) $+$ H reaction . . . . . 425--432
Z. J. Wu and
S. Y. Zhang Calculation of chemical bond parameters
in La$_{1-x}$Ca$_x$CrO$_3$ $(0.0 \leq x
\leq 0.3)$ . . . . . . . . . . . . . . . 433--437
L. Huang and
L. Massa and
J. Karle Quantum crystallography applied to
crystalline maleic anhydride . . . . . . 439--450
Branko S. Jursic Hybrid density functional theory study
of hydrogen cluster aromaticity by
computing their relative energies and
magnetic properties . . . . . . . . . . 451--458
Peter G. Whitkop Integral evaluation in the case of a
helium atom positioned off-center in a
spherical box . . . . . . . . . . . . . 459--467
Chandan Kumar Mondal and
Pinaki Chaudhury and
S. P. Bhattacharyya Modeling quantum dynamics of
photodetachment from closed-shell
anions: Static versus fluctuating
well-depth models . . . . . . . . . . . 469--478
T. E. Simos High algebraic order explicit methods
with reduced phase-lag for an efficient
solution of the Schrödinger equation . . 479--496
Anjana Sinha and
Rajkumar Roychoudhury WKB and MAF quantization rules for
spatially confined quantum mechanical
systems . . . . . . . . . . . . . . . . 497--504
Auchin Tang and
Zhenfeng Shang and
Qiwen Teng and
Yinming Pan and
Zunsheng Cai and
Xuezhuang Zhao and
Jikang Feng Theoretical study on the structures and
electron spectra of C$_{60}$ M$_{12}$ (M
= Li, Na, Be) . . . . . . . . . . . . . 505--509
V. O. Cheranovskii and
E. V. Ezerskaya and
O. A. Zhikol and
A. Kinal and
H. O. Pamuk Effect of doping on the ground-state
spin of stacked organometallic
ferromagnets . . . . . . . . . . . . . . 511--517
J. C. Angulo and
E. Romera Erratum: Improved upper bounds for the
atomic ionization potential . . . . . . 519--519
Wei-Xing Xu The antiparallel electron correlation
coefficient and Coulomb hole structure 1--6
Peng-Dong Fan and
Jin-Quan Chen Algebraic solutions for the octahedral
group: Group chain $O\supset C_4$ . . . 7--22
Luca Bertini and
Dario Bressanini and
Massimo Mella and
Gabriele Morosi Linear expansions of correlated
functions: Variational Monte Carlo case
study . . . . . . . . . . . . . . . . . 23--33
Gerd Räther and
Yuriko Aoki and
Akira Imamura Performance of the elongation method
with larger basis sets . . . . . . . . . 35--47
Michel Roche Numerical integration of the Kohn--Sham
equations: Integral method for bound
states . . . . . . . . . . . . . . . . . 49--54
L. Künne Relations between DFT and CI
approximation . . . . . . . . . . . . . 55--58
Claudio Amovilli and
Franca Maria Floris and
Benedetta Mennucci Theoretical modeling of the symmetric
$({C}_{2v})$ electrophilic attachment of
chlorine to ethylene in aqueous solution 59--67
Anonymous J. Gerratt . . . . . . . . . . . . . . . 69--69
S. Wilson and
M. Raimondi and
D. L. Cooper J. Gerratt, 1938--1997 . . . . . . . . . 71--76
Anonymous Scientific publications of J. Gerratt 77--81
J. Gerratt and
W. N. Lipscomb Spin-coupled wave functions for atoms
and molecules . . . . . . . . . . . . . 83--85
Roy McWeeny An ab initio form of classical
valence-bond theory . . . . . . . . . . 87--96
S. J. McNicholas and
F. R. Manby State-selective core-optimized
spin-coupled theory . . . . . . . . . . 97--102
David E. Parry A${\Sigma}^+\notlongleftrightarrow{\Sigma}^-$ selection rule for the collisions of some atomic ions with diatomic molecules 103--108
Brian T. Sutcliffe The Born--Oppenheimer correction terms
for a triatomic system in the
Sutcliffe--Tennyson formulation . . . . 109--121
Jaros\law Meller and
W\lodzis\law Duch SGA derivation of matrix elements
between spin-adapted perturbative wave
functions . . . . . . . . . . . . . . . 123--133
S. Wilson On the application of hierarchical
orthogonality restrictions to
spin-coupled wave functions . . . . . . 135--144
M. Sironi A new procedure to optimize core
orbitals in the spin-coupled wave
function . . . . . . . . . . . . . . . . 145--151
Pinaki Chaudhury and
S. P. Bhattacharyya Bound states in screened and bare
Coulomb potentials: A nonorthogonal
CI-based route to effective Hamiltonians
for two-electron systems . . . . . . . . 153--161
N. H. March Many-electron theory: Density functional
approach generalized to treat spin
eigenfunctions and relation to spinless
low-order density matrices . . . . . . . 163--176
Xiangzhu Li and
Josef Paldus Size dependence of the $X^1A_g
\rightarrow 1^1B_u$ excitation energy in
linear polyenes . . . . . . . . . . . . 177--192
I. Baccarelli and
F. A. Gianturco and
F. Schneider Spatial structures and electronic
excited states of small protonated
helium clusters . . . . . . . . . . . . 193--212
Fokke Dijkstra and
Joop H. Van Lenthe Aromaticity of bent benzene rings: A
VBSCF study . . . . . . . . . . . . . . 213--221
François Ogliaro and
David L. Cooper and
Peter B. Karadakov Bent-bond versus separated-bond models:
A spin-coupled survey for a few organic
and inorganic systems . . . . . . . . . 223--229
T. Thorsteinsson and
A. Famulari and
M. Raimondi A spin-coupled investigation of the
electrophilic addition of hydrochloric
acid to ethylene . . . . . . . . . . . . 231--239
I. G. Kaplan Nature of binding in small metal
clusters . . . . . . . . . . . . . . . . 241--247
Guido Raos and
Pietro Bielli and
Elena Tornaghi Rotational barriers of amides and
polyisocyanates: A spin-coupled study 249--258
M. Raimondi and
A. Famulari and
E. Gianinetti Spin-coupled study of hydrogen-bonded
systems: The Nucleic Acid Pairs . . . . 259--269
P. S. Kushwaha and
Anil Kumar and
P. C. Mishra Charge distributions and molecular
electrostatic potentials around amino
acids: Usefulness of hybridization
displacement charge . . . . . . . . . . 271--289
Carl Trindle and
Mark Braiman and
Amy Beth Prager Modeling vibrational spectra of amino
acid side chains in proteins: Effects of
chloride and bromide counterions on
ethylguanidino vibrational frequencies 291--297
Maria João Ramos and
André Melo and
Elsa S. Henriques and
José A. N. F. Gomes and
Nathalie Reuter and
Bernard Maigret and
Wely B. Floriano and
Marco A. C. Nascimento Modeling enzyme-inhibitor interactions
in serine proteases . . . . . . . . . . 299--314
Qin Mi Wang and
Hua Liang Jiang and
Kai Xian Chen and
Ru Yun Ji and
Yuan-Jie Ye Theoretical studies on the possible
reaction pathway for the deacylation of
the AChE-catalyzed reaction . . . . . . 315--325
Rita Kakkar and
Vandana Katoch AM1 study of proton-transfer reactions
of barbituric acid . . . . . . . . . . . 327--336
Shao-Wen Zhang and
Fu-Chu He Thermolysis mechanism of
$N$-acetylpropanamide . . . . . . . . . 337--342
Zden\vek Slanina and
Xiang Zhao and
Long Y. Chiang and
Eiji \=Osawa Biologically active fullerene
derivatives: Computations of structures,
energetics, and vibrations of C$_{60}$
(OH)$_x$ and C$_{60}$(NO$_2$)$_y$ . . . 343--349
A. Baeten and
M. Tafazoli and
M. Kirsch-Volders and
P. Geerlings Use of the HSAB principle in
quantitative structure-activity
relationships in toxicological research:
Application to the genotoxicity of
chlorinated hydrocarbons . . . . . . . . 351--355
S. N. Datta and
Deepak Shah Transport of excitation energy in a
three-dimensional doped molecular
aggregate. VII. Physical chemistry of
exciton processes in thylakoid membrane 357--370
George V. Gkoutos and
Christopher Higgs and
Robert P. Bywater and
Paul R. Gouldson and
Christopher A. Reynolds Evidence for dimerization in the
$\beta_2$-adrenergic receptor from the
evolutionary trace method . . . . . . . 371--379
A. V. Belousov and
V. A. Kovarsky and
B. S. Yastrebov Influence of the polar medium
fluctuation on the nonradiative electron
transfer in molecules . . . . . . . . . 381--386
Patricia Pérez and
Gerald Zapata-Torres and
Julia Parra-Mouchet and
Renato Contreras Basicity and solvent effects on hydrogen
bonding in NR$_3\cdots$HCOOH (R $=$ H,
CH$_3$) model systems . . . . . . . . . 387--394
Cheng Chen and
Shuang-Fuh Shyu and
Fu-Sheng Hsu Theoretical study of salicylaldehyde
conformal isomers and their
intramolecular oxygen and hydrogen
relations . . . . . . . . . . . . . . . 395--404
Chuanyun Xiao and
Sven Krüger and
Thomas Belling and
Markus Mayer and
Notker Rösch Relativistic effects on geometry and
electronic structure of small Pd$_n$
species $(n = 1, 2, 4)$ . . . . . . . . 405--416
Clarissa O. Da Silva and
Edilson C. Da Silva and
M. A. Chaer Nascimento Pseudospectral calculation of the
gas-phase acidities of aliphatic
alcohols . . . . . . . . . . . . . . . . 417--422
Yoichi Yamaguchi and
Yosuke Nagasawa and
Satoshi Shimomura and
Kenji Tabata Reaction model for methane oxidation on
reduced SnO$_2$ (110) surface . . . . . 423--433
Yannis Komninos and
Cleanthes A. Nicolaides Erratum: Molecular shape, shape of the
geometrically active atomic states, and
hybridization . . . . . . . . . . . . . 435--435
Anonymous George G. Hall . . . . . . . . . . . . . 437--437
George G. Hall Recollections and reflections . . . . . 439--453
Toshikatsu Koga and
Hisashi Matsuyama Explicitly correlated extracule
densities for two-electron atoms . . . . 455--465
R. D. Levine On the independence of correlated events 467--478
Inmaculada Martin Quantum defect and transition
probabilities . . . . . . . . . . . . . 479--489
Yuriko Aoki and
Akira Imamura A simple rule to find nondisjoint NBMO
degenerate systems for designing
high-spin organic molecules . . . . . . 491--502
Gerald M. Maggiora and
Paul G. Mezey A fuzzy-set approach to functional-group
comparisons based on an asymmetric
similarity measure . . . . . . . . . . . 503--514
Osamu Takahashi and
Ko Saito and
Satoshi Yabushita Simple SCF method with spin-orbit
interaction: SOSCF method . . . . . . . 515--530
R. G. Woolley Charged particles, gauge invariance, and
molecular electrodynamics . . . . . . . 531--545
S. Wilson Distributed Gaussian basis sets: A
stochastic variational approach for
diatomic molecules . . . . . . . . . . . 547--552
Eric Cances and
Mireille Defranceschi and
Claude Le Bris Some recent mathematical contributions
to quantum chemistry . . . . . . . . . . 553--557
B. L. Burrows and
F. M. Moideen and
A. T. Amos Approximate analytical solutions for
two-state time-dependent problems . . . 559--571
Roy McWeeny and
Claudio Amovilli Locality and nonlocality in quantum
mechanics: A two-proton EPR experiment 573--584
A. T. Amos and
B. L. Burrows A note on current flow in
donor-bridge-acceptor systems . . . . . 585--594
R. L. Hudson Some properties of reduced density
operators . . . . . . . . . . . . . . . 595--599
G. G. Hall and
D. Rees A theory of special points in
two-dimensional solid-state calculations 601--615
Lawrence J. Dunne and
Erkki J. Brändas and
John N. Murrell $D$-wave condensate and essential
phenomenological description of some
properties of high $T_c$ cuprate
superconductors . . . . . . . . . . . . 617--626
Ivan Gutman On the Hall rule in the theory of
benzenoid hydrocarbons . . . . . . . . . 627--632
Shigeru Arimoto and
Kenichi Fukui and
Peter Zizler and
Keith F. Taylor and
Paul G. Mezey Structural analysis of certain linear
operators representing chemical network
systems via the existence and uniqueness
theorems of spectral resolution. V . . . 633--644
E. A. G. Armour and
V. Zeman Corrections to the Born--Oppenheimer
approximation as applied to a system
made up of hydrogen and antihydrogen . . 645--652
Yoshihiro Saito and
Masataka Nagaoka Characteristics of numerical realization
via stochastic partial differential
equation: An application to density
matrix calculation . . . . . . . . . . . 653--660
Kiyoshi Tanaka and
Tapas K. Ghosh and
Takeo Sakai CSF-based multireference coupled-pair
approximation. IV. Revision of coupling
term and application to Rydberg-valence
avoided crossing in lowest two
$^1\Sigma^+$ excited states of FH
molecule and lowest two $^3{\Pi}_g$
states of F$_2$ molecule . . . . . . . . 661--668
Akitomo Tachibana and
Koichi Nakamura and
Ken Sakata and
Takatoshi Morisaki Application of the regional density
functional theory: The chemical
potential inequality in the HeH$^+$
System . . . . . . . . . . . . . . . . . 669--679
Brian T. Sutcliffe Dipole moment surfaces and spectroscopic
calculations . . . . . . . . . . . . . . 681--695
Milan Randi\'c and
Xiaofeng Guo Resonance energy of giant benzenoid
hydrocarbon C$_{78}$H$_{26}$ . . . . . . 697--708
Elena V. Akhmatskaya and
Matthew D. Cooper and
Neil A. Burton and
Andrew J. Masters and
Ian H. Hillier Monte Carlo simulations of water
clusters on a parallel computer using an
ab initio potential . . . . . . . . . . 709--719
Jerry Ray Dias Analysis of $\pi$-electronic structures
of small alternant hydrocarbons to
infinitely large polymeric strips: The
aufbau principle and end-group effects 721--733
Hiroshi Fujimoto and
Tomohiro Suzuki Quantum theory in organic chemistry:
Electronic structure and chemical
reactivity of ($\pi$-allyl)palladium
complexes . . . . . . . . . . . . . . . 735--744
Hideharu Nobutoki Broken-symmetry orbitals for the
quasidiabatic electronic states of
polymers . . . . . . . . . . . . . . . . 745--752
Jun-Ichi Aihara and
Atsushi Sakurai Kinetic stability of C$_{78}$ fullerene
isomers as revealed by the bond
resonance energy method . . . . . . . . 753--760
Akira Imamura and
Hiroyuki Sugiyama and
Yuuichi Orimoto and
Yuriko Aoki Ab initio through space/bond interaction
analysis on the stereoelectronic effect
by modifying the exponents of the basis
set . . . . . . . . . . . . . . . . . . 761--768
Peng-Dong Fan and
Jin-Quan Chen and
Luke Mcaven and
Philip Butler Unique Euler angles and self-consistent
multiplication tables for double point
groups . . . . . . . . . . . . . . . . . 1--9
A. Palma and
V. M. León and
L. Sandoval The convolution theorem and the
Franck--Condon integral . . . . . . . . 11--15
Gudrun Schürer and
Peter Gedeck and
Maik Gottschalk and
Timothy Clark Accurate parametrized variational
calculations of the molecular electronic
polarizability by NDDO-based methods . . 17--31
Shigeyuki Aono Theory of optical rotation, Faraday
effect, and inverse Faraday effect . . . 33--45
Chaojie Wang and
Song Ye Theoretical study on the insertion
reactions of Ti$^+$ ($^2$F) with HF,
HCl, H$_2$O, H$_2$S, NH$_3$, PH$_3$,
CH$_4$, and SiH$_4$ . . . . . . . . . . 47--54
K. Yabana and
G. F. Bertsch Time-dependent local-density
approximation in real time: Application
to conjugated molecules . . . . . . . . 55--66
Jia-Lun Ping and
Jin-Quan Chen Subgroup-chain symmetry-adapted
irreducible matrices and CG coefficients
of point groups . . . . . . . . . . . . 67--80
Vladimír Luke\vs and
Viliam Laurinc and
Stanislav Biskupi\vc Perturbative calculation of the
Hartree--Fock interaction energy using
orthogonalized orbitals . . . . . . . . 81--88
A. J. C. Varandas and
Z. R. Xu Vibrational spectrum of Li$_3$
first-excited electronic doublet state:
Geometric-phase effects and statistical
analysis . . . . . . . . . . . . . . . . 89--109
Mine Yurtsever and
Belkis Ustamehmetoglu and
A. Sezai Sarac and
A. Mannschreck A quantum mechanical approach to
electrochemical behavior of
spirochromics . . . . . . . . . . . . . 111--117
Dongju Zhang and
Yuxiang Bu and
Chengbu Liu Theoretical study of the inner-sphere
energy barrier of the transition-metal
complex M(H$_2$O)$_6$$^{2+/3+}$ in
electron-transfer process . . . . . . . 119--126
Thomas Bredow Effect of embedding and cluster size on
the ab initio study of potassium
adsorption at rutile$(110)$ . . . . . . 127--132
Ruben Pauncz Book Review . . . . . . . . . . . . . . 133--133
Anonymous Bernard Pullman and Alberte Pullman . . 135--135
Anonymous Introduction: In Memory of Bernard
Pullman (1919--1996) . . . . . . . . . . 137--138
Anonymous Bibliography . . . . . . . . . . . . . . 139--139
Frank Terstegen and
Emily A. Carter and
Volker Buss Interconversion pathways of the
protonated$\beta$-ionone Schiff base: An
ab initio molecular dynamics study . . . 141--145
Karen E. S. Tang and
Ken A. Dill How experiments see fluctuations of
native proteins: Perspective from an
exact model . . . . . . . . . . . . . . 147--164
Jeffrey Skolnick and
Andrzej Kolinski and
Debasisa Mohanty De novo predictions of the quaternary
structure of leucine zippers and other
coiled coils . . . . . . . . . . . . . . 165--176
Anna Jagielska and
Robert Moszynski and
Lucjan Piela A large structural polarization by
intermolecular forces: Ab initio
theoretical investigation of the H$_3$
N\dottedbondH$_2$CN and
H$_3$N\dottedbondB(CN)$_3$ interactions 177--185
Roy J. Vaz and
Michael Edwards and
Jian Shen and
Robert Pearlstein and
Dorothea Kominos Use of electron densities in comparative
molecular field analysis (CoMFA):
O\bondH bond dissociation energies in
phenols . . . . . . . . . . . . . . . . 187--195
Thomas B. Woolf and
Alan Grossfield and
John G. Pearson Indoles at interfaces: Calculations of
electrostatic effects with density
functional and molecular dynamics
methods . . . . . . . . . . . . . . . . 197--206
Akinori Kidera Smart Monte Carlo simulation of a
globular protein . . . . . . . . . . . . 207--214
György G. Ferenczy and
Gábor Náray-Szabó and
Péter Várnai Quantum mechanical study of the hydride
shift step in the xylose isomerase
catalytic reaction with the fragment
self-consistent field method . . . . . . 215--222
Uddhavesh B. Sonavane and
Kailas D. Sonawane and
Annie Morin and
Henri Grosjean and
Ravindra Tewari N($7$)-protonation induced
conformational flipping in hypermodified
nucleic acid bases
$N^6$-(N-threonylcarbonyl)adenine and
its $2$-methylthio- or
N($6$)-methyl-derivatives . . . . . . . 223--229
Mireia Garcia-Viloca and
Peter A. Kollman Molecular dynamics simulations can
reproduce the subtle differences in NADP
and NHDP binding to isocitrate
dehydrogenase . . . . . . . . . . . . . 231--243
Dmytro M. Hovorun and
Leonid Gorb and
Jerzy Leszczynski From the nonplanarity of the amino group
to the structural nonrigidity of the
molecule: A post-Hartree--Fock ab initio
study of $2$-aminoimidazole . . . . . . 245--253
Jooyoung Lee and
Harold A. Scheraga Conformational space annealing by
parallel computations: Extensive
conformational search of Met-enkephalin
and of the $20$-residue membrane-bound
portion of melittin . . . . . . . . . . 255--265
Jane S. Murray and
Zenaida Peralta-Inga and
Peter Politzer Conformational dependence of molecular
surface electrostatic potentials . . . . 267--273
Baocheng Pan and
Muttaiya Sundaralingam Mismatched base pairing in RNA crystal
structures . . . . . . . . . . . . . . . 275--287
Sherif A. Kafafi and
Morris Krauss Ab initio determination of the structure
of the active site of a metalloenzyme:
Metal substitution in phosphotriesterase
using density functional methods . . . . 289--299
R. L. Jernigan and
M. C. Demirel and
I. Bahar Relating structure to function through
the dominant slow modes of motion of DNA
topoisomerase II . . . . . . . . . . . . 301--312
David C. Kombo and
G. Ravishanker and
S. Rackovsky and
David L. Beveridge Computational analysis of variants of
the operator binding domain of the
bacteriophage $\lambda$ repressor . . . 313--325
Anonymous List of participants . . . . . . . . . . 327--330
Thomas Simonson Erratum: Dielectric relaxation in
proteins: Microscopic and macroscopic
models . . . . . . . . . . . . . . . . . 331--331
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . 333--333
Anonymous List of participants . . . . . . . . . . 335--359
B. Thorndyke and
D. A. Micha and
K. Runge Acceleration effects in slow ion-atom
collisions from a first-principles
dynamics . . . . . . . . . . . . . . . . 361--366
F. Hagelberg Electron nuclear dynamics studies of
H$_3$ and H$_3^+$ . . . . . . . . . . . 367--383
Bidhan C. Saha and
Anil Kumar Low-energy single-electron capture cross
sections in C$^{6+}$/C$^{4+}$-Na(3$s$)
and N$^{7+}$/N$^{5+}$-Na(3$s$)
collisions: Molecular state approach . . 385--398
Joseph M. Paikeday Effective potential for $e$-argon and
$e$-krypton scattering by DCS
minimization at intermediate energies 399--407
Henrik Carlsen and
Erik Sjöqvist and
Osvaldo Goscinski Quantal trajectories for adiabatic and
nonadiabatic regimes of vibronic systems 409--416
Mark J. Hagmann Single-photon and multiphoton processes
causing resonance in the transmission of
electrons by a single potential barrier
in a radiation field . . . . . . . . . . 417--427
A. Salam and
D. A. Micha Nonlinear optical response of metal
surfaces with adsorbed molecules . . . . 429--439
Beno\^\it Champagne and
Eric A. Perp\`ete Bond length alternation effects on the
static electronic polarizability and
second hyperpolarizability of
polyacetylene chains . . . . . . . . . . 441--447
Per-Erik Larsson and
Lars M. Kristensen and
Kurt V. Mikkelsen Studies of hyperpolarizabilities for
para-nitroaniline in the
charge-transfer state: Application of a
reaction-field response method . . . . . 449--456
Ying-Ting Lin and
Shyi-Long Lee Structural effects on the low cubic
hyperpolarizability of C$_{60}$: A
scaling of conjugation in
three-dimensional curvature
of$\pi$-conjugation systems . . . . . . 457--463
R. Lemus and
A. Frank General anharmonic local mode approach
to molecular vibrations . . . . . . . . 465--481
K. Jankowski and
K. Kowalski and
I. Grabowski and
H. J. Monkhorst Correspondence between physical states
and solutions to the coupled-cluster
equations . . . . . . . . . . . . . . . 483--496
Masanori Tachikawa and
Kento Taneda and
Kazuhide Mori Simultaneous optimization of GTF
exponents and their centers with fully
variational treatment of Hartree--Fock
molecular orbital calculation . . . . . 497--510
Y. Ohta and
H. Kizu and
A. Yamada and
T. Yoshimoto and
K. Nishikawa One approach to adiabatic population
transfer by Hückel molecular orbital
theory . . . . . . . . . . . . . . . . . 511--522
David M. Leitner Influence of quantum energy flow and
localization on molecular isomerization
in gas and condensed phases . . . . . . 523--531
Alexei V. Sergeev and
Sabre Kais Critical nuclear charges for
$N$-electron atoms . . . . . . . . . . . 533--542
Sven Larsson and
Agris Klimkäns Superconducting currents from molecular
theory . . . . . . . . . . . . . . . . . 543--548
Hidemi Nagao and
Masaki Mitani and
Masamichi Nishino and
Yasuteru Shigeta and
Yasunori Yoshioka and
Kizashi Yamaguchi Theoretical studies on anomalous phases
in molecular systems with external
field: Possibility of photo-induced
superconductivity . . . . . . . . . . . 549--561
Cristian Cardenas-Lailhacar and
Michael C. Zerner Generalized symmetry-adapted
interpolation procedure for finding
transition states in internal rotations 563--576
Ya-Wen Hsiao and
Michael C. Zerner Calculating ESR \em G tensors of doublet
radicals by the semiempirical INDO/S
method . . . . . . . . . . . . . . . . . 577--584
Ricardo L. Longo Charge-dependent basis sets. I. First
row elements . . . . . . . . . . . . . . 585--591
Frank E. Harris Computer generation of coupled-cluster
equations . . . . . . . . . . . . . . . 593--597
Raffaele Resta Macroscopic polarization from electronic
wave functions . . . . . . . . . . . . . 599--606
V. G. Zakrzewski and
O. Dolgounitcheva and
J. V. Ortiz Improved algorithms for renormalized
electron propagator calculations . . . . 607--614
J. V. Ortiz Approximate Brueckner orbitals in
electron propagator calculations . . . . 615--621
Lawrence T. Sein, Jr. and
Yen Wei and
Thanh Duong and
Mark D. Kemmerer and
Susan A. Jansen Anomalous failure of configuration
interaction --- Singles (CIS) method in
the computation of the electronic states
of
$N$,$N\prime$-bis(4$\prime$-aminophenyl)-$1,4$-quinonenediimine 623--629
Prasanta K. Mukherjee and
M. Luisa Senent and
Yves G. Smeyers Half-projected Hartree--Fock
calculations for the spectroscopic
parameters, frequencies, and intensities
of the torsional mode of the lowest
lying singlet excited states of hydrogen
peroxide . . . . . . . . . . . . . . . . 631--636
Shinji Kiribayashi and
Takao Kobayashi and
Masayoshi Nakano and
Kizashi Yamaguchi Self-consistent-field calculations of
molecular magnetic properties using
gauge-invariant atomic orbitals . . . . 637--643
D. Yamaki and
Y. Kitagawa and
H. Nagao and
M. Nakano and
Y. Yoshioka and
K. Yamaguchi Visualization of two-body electron
densities and wave functions of magnetic
molecules . . . . . . . . . . . . . . . 645--654
Burke Ritchie and
Charles A. Weatherford Quantum classical correspondence in
nonrelativistic electrodynamics . . . . 655--658
Albert Bakker and
Kersti Hermansson and
Jan Lindgren and
Michael M. Probst and
Philippe A. Bopp Interaction of Aluminum(III) with water.
An ab initio study . . . . . . . . . . . 659--669
F. Bohr and
E. Henon and
I. García and
M. Castro Theoretical study of the peroxy radicals
RO$_2$ self-reaction: Structures and
stabilization energies of the
intermediate RO$_4$ R for various R . . 671--682
Roberto Bianco and
James T. Hynes Theoretical studies of heterogeneous
reaction mechanisms relevant for
stratospheric ozone depletion . . . . . 683--692
M. Riad Manaa Photodissociation of NaK: Ab initio
spin-orbit interactions of the Na
(3$^2$S) K (4$^2$P$_J$) manifold . . . . 693--697
A. Cruz and
G. Del Angel and
E. Poulain and
J. M. Martínez-Magadán and
M. Castro Theoretical study for the Pt$_2$ Au- and
PtAu$_2$-ethylene interaction . . . . . 699--707
Ferdinand C. Grozema and
Robert W. J. Zijlstra and
Marcel Swart and
Piet Th. van Duijnen Iodine-benzene charge-transfer complex:
Potential energy surface and transition
probabilities studied at several levels
of theory . . . . . . . . . . . . . . . 709--723
J. M. Martínez-Magadán and
A. Cuán and
M. Castro Theoretical study of the
$n$-heptane-HZSM-$5$ ring structure
model interaction . . . . . . . . . . . 725--740
Pavel Mach and
Jan Urban and
Jerzy Leszczynski Quantum chemical study of ground-state
merocyanine $540$ model compounds . . . 741--750
Paul G. Seybold and
Lemont B. Kier and
Chao-Kun Cheng Aurora borealis: Stochastic cellular
automata simulations of the
excited-state dynamics of oxygen atoms 751--756
Toshihisa Suzumura and
Takahito Nakajima and
Kimihiko Hirao Ground-state properties of MH, MCl, and
M$_2$ (M = Cu, Ag, and Au) calculated by
a scalar relativistic density functional
theory . . . . . . . . . . . . . . . . . 757--766
B. Mennucci and
R. Cammi and
J. Tomasi Medium effects on the properties of
chemical systems: Electric and magnetic
response of donor-acceptor systems
within the polarizable continuum model 767--781
Jacopo Tomasi and
Roberto Cammi and
Benedetta Mennucci Medium effects on the properties of
chemical systems: An overview of recent
formulations in the polarizable
continuum model (PCM) . . . . . . . . . 783--803
Christoph Ebner and
Roland Sansone and
Sunantha Hengrasmee and
Michael Probst Molecular dynamics study of an aqueous
potassium nitrate solution . . . . . . . 805--814
John D. Head and
Yu Shi Characterization of Fermi resonances in
adsorbate vibrational spectra using
cluster calculations: Methoxy adsorption
on Al(111) and Cu(111) . . . . . . . . . 815--820
Rama K. Mishra and
Shyi-Long Lee Conversion of edge-to-loop and
loop-to-edge technique used to study
[$\pi^2$ +$\pi^2$] and [$\pi^2$
+$\pi^4$] chemical reactions . . . . . . 821--827
N. H. March and
D. J. Klein and
A. K. Ray and
X. Wu Si$_n$ clusters: Surface energy
considerations for large $n$ and
all-electron Hartree--Fock calculations
for $n = 45$ . . . . . . . . . . . . . . 829--838
Jan Cz. Dobrowolski and
Aleksander P. Mazurek On the C$_{60}$ carbyne links (from
2$_1^2$ to 6$_3^2$) . . . . . . . . . . 839--846
G. Andrés Cisneros and
Miguel Castro and
Dennis R. Salahub DFT study of the structural and
electronic properties of small Ni$_n$
$(n = 2\mbox{--}4)$ clusters . . . . . . 847--861
Alexei Matveev and
Markus Staufer and
Markus Mayer and
Notker Rösch Density functional study of small
molecules and transition-metal carbonyls
using revised PBE functionals . . . . . 863--873
Y. Shigeta and
H. Nagao and
K. Nishikawa and
K. Yamaguchi Density functional theory without the
Born--Oppenheimer approximation. II.
Green function techniques . . . . . . . 875--883
Claudine Gutle and
Andreas Savin and
Joseph B. Krieger and
Jiqiang Chen Correlation energy contributions from
low-lying states to density functionals
based on an electron gas with a gap . . 885--888
Stefan Kurth and
John P. Perdew and
Peter Blaha Molecular and solid-state tests of
density functional approximations: LSD,
GGAs, and meta-GGAs . . . . . . . . . . 889--909
J. C. Boettger and
M. D. Jones and
R. C. Albers Structural properties of crystalline
uranium from linear combination of
Gaussian-type orbitals calculations . . 911--915
Vlad Liubich and
David Fuks and
Simon Dorfman Interstitial boron in tungsten:
Electronic structure, ordering
tendencies, and total energy
calculations . . . . . . . . . . . . . . 917--926
Simon Dorfman and
Vlad Liubich and
David Fuks Ab initio study of energy parameters in
DO$_3$ phase of Fe-Al alloy . . . . . . 927--941
L. E. Porter Modified Bethe--Bloch stopping power
parameters for kapton . . . . . . . . . 943--950
A. D. Bandrauk and
S. Chelkowski and
P. B. Corkum Measuring nuclear wave functions by
laser Coulomb explosion imaging . . . . 951--959
Yoshinori Manmoto and
Minaru Tei and
Junichi Nogami and
Masakuni Furuyama Determination of off-center
displacements in NaBr:F$^-$ by nuclear
magnetic double resonance . . . . . . . 961--965
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . 967--967
Anonymous List of participants . . . . . . . . . . 969--993
Apurba K. Bhattacharjee Ab initio quantum chemical analysis of
stereoelectronic properties may explain
in vitro antileishmanial activity of
some macrocyclic bisbenzylisoquinoline
alkaloids . . . . . . . . . . . . . . . 995--1002
Michael Ramek and
Sanja Tomi\'c Quantum chemical conformational analysis
of the auxin phytohormone
$4$-methyl-$3$-indole acetic acid . . . 1003--1008
Ferdinand C. Grozema and
Yuri A. Berlin and
Laurens D. A. Siebbeles Sequence-dependent charge transfer in
donor-DNA-acceptor systems: A
theoretical study . . . . . . . . . . . 1009--1016
Milan Randi\'c and
Goran Krilov On a characterization of the folding of
proteins . . . . . . . . . . . . . . . . 1017--1026
Paul W. Chun Uncovering the innate thermodynamic
quantities in protein unfolding . . . . 1027--1042
James W. King and
Stephen P. Molnar Surface area minimization in small
peptide folding . . . . . . . . . . . . 1043--1047
E. Romera and
J. S. Dehesa and
T. Koga Erratum: Analytical Schwartz density
applied to heavy two-electron ions . . . 322--322
J. J. Kaufman and
H. E. Popkie Test of Charge-Conserving Integral
Approximations For A Variable Retention
of Diatomic Differential Overlap (VRDO)
Procedure For Semi-Ab Initio Molecular
Orbital Calculations on Large Molecules 279--288
P. O. Löwdin Editorial . . . . . . . . . . . . . . . v
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . vii
G. Georges and
D. P. Vercauteren and
D. J. Vanderveken and
R. Horion and
G. Evrard and
J. G. Fripiat and
J.-M. André and
F. Durant Structural and Electronic Analysis of
Peripheral Benzodiazepine Ligands:
Description of the Pharmacophoric
Elements for Their Receptors . . . . . . 1
J. W. King and
R. J. Kassell and
B. B. King The Integrated Molecular Transform as a
Correlation Parameter . . . . . . . . . 27
R. L. Longo and
L. C. G. Freitas Adenine-Thymine Proton Relay: Electric
Field and Environmental Effects on Point
Mutation DNA . . . . . . . . . . . . . . 35
M. Ramek Intramolecular Hydrogen Bonding in
Neutral Glycine, beta-Alanine,
gamma-Aminobutyric Acid, and
delta-Aminopentane Acid . . . . . . . . 45
S. H. Northrup and
R. G. Herbert Brownian Simulation of Protein
Association and Reaction . . . . . . . . 55
S. Y. Ren and
J. D. Dow Change of the Frontier Electronic
Orbitals due to Substitutional
Impurities in Large Chemical or
Biological Molecules . . . . . . . . . . 73
B. Pullman 30 Years of Sanibel Symposia: Structure
and Activity of Biomolecules . . . . . . 81
T. Sakuma and
T. Takada and
H. Kashiwagi and
H. Nakamura Ab Initio MO Calculations of the
Chlorophyll Dimer in the Photosynthetic
Reaction Center . . . . . . . . . . . . 93
J. Shelley and
K. Watanabe and
M. L. Klein Simulation of a Sodium Dodecylsulfate
Micelle in Aqueous Solution . . . . . . 103
P. H. Reggio and
V. Frecer and
A. P. Mazurek A Molecular Reactivity Template for
Cannabinoid Analgesic Activity . . . . . 119
T. G. White and
G. R. Pack Molecular Mechanics Calculations of the
Noncovalent Interaction of Aflatoxin
Bsub 1 and Its Ultimate Carcinogen with
Various DNA Sequences . . . . . . . . . 133
C.-H. Luan and
N. R. Krishna and
D. W. Urry Cyclododecapeptide Analog of the
Polyhexapeptide of Elastin: 2-D NMR and
Molecular Dynamics Studies . . . . . . . 145
J. R. Collins and
G. H. Loew Effect of Fluorination of Camphor on Its
Binding Orientation in P450sub cam . . . 161
D. L. Camper and
G. H. Loew and
J. R. Collins Steric and Electronic Criteria for
Teratogenicity of Short Chain Aliphatic
Acids . . . . . . . . . . . . . . . . . 173
S. Larsson and
B. Kallbring Charge Separation in 9,9'-Dianthryl and
a Special Pair Treated by a
Semi-Empirical Reaction Field Method . . 189
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . vii
William N. Lipscomb Molecular Structure and Function . . . . 1
J. Leszczynski Structure and Properties of Uracil and
Its Sulfur Analogs: A Systematic Study
of Basis Set Effects in Ab Initio SCF
Calculations . . . . . . . . . . . . . . 9
K. Szalewicz and
B. Jeziorski and
S. Rybak Perturbation Theory Calculations of
Intermolecular Interaction Energies . . 23
S. Scheiner and
W. O. Yu Effect of Proton Transfer on Neighboring
Hydrogen-Bond Strength . . . . . . . . . 37
J. P. Dijkman and
P. Th. Van Duijnen Papain in Aqueous Solution and the Role
of Asp-158 in the Mechanism: An Ab
Initio SCF + DRF + BEM Study . . . . . . 49
W. A. Sokalski and
J. Lai and
N. Luo and
S. Sun and
M. Shibata and
R. Ornstein and
R. Rein Ab Initio Study of the Electrostatic
Multiple Nature of Torsional Potentials
in CHsub 3 SSCHsub 3, CHsub 3 SSH, and
HOOH . . . . . . . . . . . . . . . . . . 61
J. Tomasi Description and Interpretation of
Molecular Phenomena in Solution, Using
Effective Hamiltonian Operators Related
to Continuous Solvent Distributions . . 73
J. S. Murray and
T. Brinck and
P. Politzer Surface Local Ionization Energies and
Electrostatic Potentials of the
Conjugate Bases of a Series of Cyclic
Hydrocarbons in Relation to Their
Aqueous Acidities . . . . . . . . . . . 91
S. Larsson and
M. Braga and
A. Broo and
B. Kallebring Electronic Factor in Biological Electron
Transfer Systems Role of Aromatic Side
Groups . . . . . . . . . . . . . . . . . 99
H. Broch and
R. Viani and
D. Vasilescu Quantum Molecular Study of the
Alkylating Agent Mechlorethamine . . . . 119
H. O. Villar and
G. H. Loew Properties of Selective Type I
Benzodiazepine Receptor Ligands . . . . 131
A. J. Wilkinson and
R. H. Davies Vibrational Modes in the Agonist and
Antagonist Action of Ligands on the
betasub 1-Adrenoceptor and Some Receptor
Site Geometry . . . . . . . . . . . . . 151
G. H. Loew and
H. O. Villar and
C. Cometta and
J. J. Perez Conformational and Electronic Properties
of Met-Enkephalin . . . . . . . . . . . 165
C. H. Luan and
D. K. Chang and
T. M. Parker and
N. Rama Krishna and
D. W. Urry beta-Spiral Conformations of the
Elastomeric Polytetrapeptides,
(VPGG)$_n$ and (IPGG)$_n$, by 2D NMR and
Molecular Mechanics Studies . . . . . . 183
K. Balendiran and
M. Sundaralingam Structure of the B-DNA Dodecamer with
the Reversed Central Sequence
d(CGCGTTAACGCG) and Its Netropsin
Complex . . . . . . . . . . . . . . . . 199
X. Hui and
N. Gresh and
B. Pullman Effect of Side Chains on the
Groove-Binding Specificity of
Anthraquinone Intercalators . . . . . . 205
J. Luo and
M. H. Sarma and
G. Gupta and
R. H. Sarma DNA Bending Studied by MD and 2D NMR
NOESY Simulations: Role of the Junction
Sequence between the A/T Tracts . . . . 213
C. Thomson and
M. Cory and
M. Zerner Theoretical Studies of Some New
Anti-Malarial Drugs . . . . . . . . . . 231
H. Konschin and
M. Ekholm Molecular Modeling of Pilocarpine
Prodrugs: A Theoretical Investigation of
Pilocarpic Acid Esters . . . . . . . . . 247
I. Rozas and
G. A. Arteca and
P. G. Mezey On the Inhibition of Alcohol
Dehydrogenase: Shape Group Analysis of
Molecular Electrostatic Potential on van
der Waals Surfaces for Some Pyrazole
Derivatives . . . . . . . . . . . . . . 269
J. W. King and
R. J. Kassel Dimensional Response of the Integrated
Molecular Transform . . . . . . . . . . 289
N. G. J. Richards and
P. B. Williams and
M. S. Tute Empirical Methods for Computing
Molecular Partition Coefficients. I.
Upon the Need to Model the Specific
Hydration of Polar Groups in
Fragment-Based Approaches . . . . . . . 299
J. Wang and
A. Pullman A Program for Flexible Lattice Enegy
Minimization (FLATER) and Its
Application to the Study of the
Protein-Lipid Copacking . . . . . . . . 317
Anonymous List of Participants . . . . . . . . . . ix
P.-O. Löwdin Editorial . . . . . . . . . . . . . . . v
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . vii
L. Wong and
G. R. Pack Molecular Orbital Studies of the
Hydrolysis Reactions of Benzo[a]pyrene
Diol Epoxides . . . . . . . . . . . . . 1
M. Ramek and
V. K. W. Cheng On the Role of Polarization Functions in
SCF Calculations of Glycine and Related
Systems with Intramolecular Hydrogen
Bonding . . . . . . . . . . . . . . . . 15
M. Yu and
Q. Jiang and
P. R. LeBreton Configuration Interaction Effects on
He(I) Photoelectron Spectra of
Nucleotide Bases: Evidence for Valence
Electron Hole-Mixing in
1,9-Dimethylguanine . . . . . . . . . . 27
J. Leszczynski Are the Amino Groups in the Nucleic Acid
Bases Coplanar with the Molecular Rings?
Ab Initio HF\slash 6-31Gsup * and
MP2\slash 6-21Gsup * Studies . . . . . . 43
T. Brinck and
J. S. Murray and
P. Politzer Surface Electrostatic Potentials of
Halogenated Methanes as Indicators of
Directional Intermolecular Interactions 57
N. G. J. Richards and
M. Cory Computational Methods in the Design of
Photocaged Compounds I. Spectroscopic
Calculations upon Substituted
Isochromenes . . . . . . . . . . . . . . 65
E. Pop and
M.-J. Huang and
M. E. Brewster and
N. Bodor A Theoretical Study of the Hydrolysis of
Some Sterically Hindered Phenolic Esters 77
J. R. Collins and
G. H. Loew Comparison of Computational Models for
Simulating Heme Proteins: A Study of
Cytochrome C Peroxidase . . . . . . . . 87
X. Duan and
S. Scheiner Modeling of Coupled Proton Transfers by
Analytic Functions . . . . . . . . . . . 109
M. Conrad Quantum Molecular Computing: The
Self-Assembly Model . . . . . . . . . . 125
D. M. York and
T. Darden and
D. Deerfield and
L. G. Pedersen The Interaction of Na(I), Ca(II), and
Mg(II) Metal Ions with Duplex DNA: A
Theoretical Modeling Study . . . . . . . 145
R. Palma Energy Transfer Along alpha-Helical
Proteins . . . . . . . . . . . . . . . . 167
J. W. King and
R. J. Kassel Molecular Transform Quantization of
Enzyme Surface Probes . . . . . . . . . 179
V. E. Khutorsky Structure-Activity Relationships of Ion
Transport Compounds . . . . . . . . . . 187
D. Timms and
A. J. Wilkinson and
D. R. Kelly and
K. J. Broadley and
R. H. Davies Interactions of Tyrsup 377 in a
Ligand-Activation Model of Signal
Transmission through betasub
1-Adrenoceptor alpha-Helices . . . . . . 197
I. Lukovits Correlation Between Components of the
Weiner Index and Partition Coefficients
of Hydrocarbons . . . . . . . . . . . . 217
J. Delphino da Motta Neto and
M. C. Zerner and
R. Bicca de Alencastro A Possible Mechanism of Molecular
Recognition for the Reverse
Transcriptase of HIV-1 . . . . . . . . . 225
S. G. Jacchieri An Examination of the Basic Hypothesis
of Zimm--Bragg Theory Based on Energy
Distributions of Peptide Chains . . . . 255
N. Y. Öhrn Introduction . . . . . . . . . . . . . . v
W. H. Koppenol and
L. Klasinc Ab Initio Calculations on ONOOH and
ONOO$^-$ . . . . . . . . . . . . . . . . 1
M. E. Brewster and
M.-J. Huang and
E. Pop and
N. Bodor Hydroxyl Stretching in Substituted
Phenols: An AM1 Study . . . . . . . . . 7
E. Pop and
M. E. Brewster and
N. Bodor and
M.-J Huang A Theoretical Study of the Dithionite
Reduction of Pyridinium Salts . . . . . 17
E. Jakobsson Hierarchies of Simulation Methods in
Understanding Biomolecular Function . . 25
F. K. Brown and
J. M. Veal A Quantum Mechanical Investigation of
the Annealing Energy for Phosphodiester,
Formacetal, and Thioformacetal Backbones 37
H. Broch and
M. Msellem and
R. Viani and
D. Vasilescu Electrostatic Properties of Glutathione:
A Quantum Molecular Study . . . . . . . 49
S. Larsson and
M. Braga Pathways and Mobile pi Electrons in
Biological Electron Transfer . . . . . . 65
X. Duan and
S. Scheiner and
R. Wang Modeling Proton Transfer Potentials in
Angularly Deformed Hydrogen Bonds . . . 77
C. Cometta-Morini and
C. Scharnagl and
S. F. Fischer Proton Transfer to Ubiquinone Q$_{B}$ in
the Photosynthetic Reaction Center of
Rps. viridis: The Role of Electrostatic
Interactions . . . . . . . . . . . . . . 89
J. D. Da Motta Neto and
R. Bicca de Alencastro On the Spectral Properties of Tryptamine
Derivatives . . . . . . . . . . . . . . 107
R. Palma Temperature-Induced Changes in Protein
Heat Capacity . . . . . . . . . . . . . 117
H. S. Kim and
P. R. LeBreton Polarization Effects on the Reversible
and Covalent DNA Binding of Bay- and
$K$-Region Metabolites of Benzo[a]pyrene
and Benz[a]anthracene . . . . . . . . . 127
J. W. King The Inverse Molecular Transform Index: A
Descriptor for Molecular Similarity
Analysis . . . . . . . . . . . . . . . . 139
J. J. Perez and
H. O. Villar and
E. Uyeno and
L. Toll and
C. Olsen Molecular Determinants of Recognition
and Activation at the mu-Opioid Receptor
by Met-enkephalin-Like Peptides . . . . 147
Y.-T. Chang and
G. H. Loew and
A. E. Rettie and
T. A. Baillie and
P. R. Sheffels Binding of Flexible Ligands to Proteins:
Valproic Acid and Its Interaction with
Cytochrome P450cam . . . . . . . . . . . 161
X. Duan and
S. Scheiner Behavior of Interaction Energy and
Intramolecular Bond Stretch in Linear
and Bifuricated Hydrogen Bonds . . . . . 181
L. Klasinc and
L. J. Pasa-Tolic and
H. Spiegl and
J. V. Knop and
S. P. McGlynn Long-Range Interactions of Substituents
in Steroidal Molecules . . . . . . . . . 191
C. Scharnagl and
C. Cometta-Morini and
S. F. Fischer Reversible Photochemistry in the
alpha-Subunit of Phycoerythrocyanin:
Characterization of Chromophore and
Protein by Electrostatic Calculations 199
G. R. Pack and
G. Lamm Counterion Condensation Theory
Revisited: Limits on Its Applicability 213
D. W. Urry Postulates for Protein (Hydrophobic)
Folding and Function . . . . . . . . . . 3
J. Wang and
A. Laaksonen and
R. J. Boyd and
R. Li Ab Initio and Molecular Dynamics Study
of Dibenzotricyclic Calcium Antagonists:
A Rigid Model Approach . . . . . . . . . 17
C. Scharnagl and
J. Hettenkofer and
S. F. Fischer Proton Release Pathway in
Bacteriorhodopsin: Molecular Dynamics
and Electrostatic Calculations . . . . . 33
C. Culot and
F. Durant and
D. H. Mosley and
J.-M. André Conformational Analyses of the
Polymorphism of Triglycerides . . . . . 57
M. Ramek Ab Initio SCF Investigation of the
Intramolecular Hydrogen Bonding in
-Aminohexanoic Acid . . . . . . . . . . 79
T. N. Lively and
M. W. Jurema and
G. C. Shields Hydrogen Bonding of Nucleotide Base
Pairs: Application of the PM3 Method . . 95
J. R. Grigera and
T. S. Grigera and
E. I. Howard and
A. Podjarny Molecular Dynamics Simulation of Crystal
Water with X-Ray Constraints . . . . . . 109
G. Bernardinelli and
C. W. Jefford and
D. Maric and
C. Thomson Computational Studies of the Structures
and Properties of Potential Antimalarial
Compounds Based on the 1,2,4-Trioxane
Ring Structure. I. Artemisinin-like
Molecules . . . . . . . . . . . . . . . 117
A. J. Wilkinson and
D. Timms and
R. H. Davies and
K. J. Broadley Distortion and Energetics in the Agonist
Conformation of Bound
Phenoxypropanolamine Agents in the
1-Adrenoceptor . . . . . . . . . . . . . 133
E. Pop and
M.-J. Huang and
M. E. Brewster and
N. Bodor Stability of the 1,3-Substituted
1,4-Dihydropyridines: Substituent
Effects on the Acid Catalyzed Hydration
and Oxidation Reactions . . . . . . . . 173
M.-J. Huang and
N. S. Bodor Quantitative Structure-Inhibitory
Activity Relationships of Substituted
Phenols on \em Bacillus Subtilis Spore
Germination . . . . . . . . . . . . . . 181
Y. V. Rubin and
Y. P. Blagoy and
V. A. Bokovoy and
V. S. Leontiev The Investigation of Structural
Transitions and Energy Transfer in DNA
Solution in Range 4.2-273 K Using
6-Thioguanine . . . . . . . . . . . . . 187
D. E. Watt and
A. S. Alkharam Charged Particle Track Structure
Parameters for Application in Radiation
Biology and Radiation Chemistry . . . . 195
J. W. King Correlation of the Partition Coefficient
with the Molecular Transform Index in
Series of Organophosphorus Compounds . . 209
M. Randi\'c Curve-Fitting Paradox . . . . . . . . . 215
G. Naray-Szabo and
G. Toth and
G. G. Ferenczy and
G. Csonka The Neglect of Diatomic Differential
Overlap (NDDO) Fragment Self-Consistent
Field Method for the Treatment of Very
Large Covalent Systems . . . . . . . . . 227
Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . 1
G. R. Pack and
L. Wong and
G. Lamm Theoretical Predictions of the
Functional Interactions of DNA and
Mutagenic Aziridines . . . . . . . . . . 29
L. Bruno-Blanch and
G. L. Estiu Quantum Chemistry in QSAR:
Anticonvulsivant Activity of VPA
Derivatives . . . . . . . . . . . . . . 39
H. A. Brummel and
G. C. Shields Semiempirical Study of the Bergman
Reaction: Towards a Computationally
Efficient and Accurate Method for
Modeling the Enediyne Anticancer
Antibiotics . . . . . . . . . . . . . . 51
M. Randi\'c On Characterization of the Conformations
of Nine-Membered Rings . . . . . . . . . 61
M. Ramek and
S. Tomic and
B. Kojic-Prodic Systematic Ab Initio SCF Conformational
Analysis of Indol-3-(??)ylacetic Acid
Phytohormone (Auxin): Comparison with
Experiment and Molecular Mechanics
Calculations . . . . . . . . . . . . . . 75
E. C. Sherer and
G. M. Turner and
G. C. Shields Investigation of the Potential Energy
Surface for the First Step in the
Alkaline Hydrolysis of Methyl Acetate 83
J.-M. Mouesca and
L. Noodleman and
D. A. Case Density-Functional Calculations of Spin
Coupling in (Fe$_4$S$_4$)$^{3+}$
Clusters . . . . . . . . . . . . . . . . 95
G. M. Turner and
E. C. Sherer and
G. C. Shields A Computationally Efficient Procedure
for Modeling the First Step in the
Alkaline Hydrolysis of Esters . . . . . 103
A. Holmen and
A. Broo A Theoretical Investigation of the
Solution N(7)H<->N(9)H Tautomerism of
Adenine . . . . . . . . . . . . . . . . 113
R. B. de Alencastro and
J. D. da Motta Neto Theoretical Studies on Nonsteroidal
Antiinflammatory Drugs Benoxaprofen,
Chlorpromazine, and Piroxicam . . . . . 123
E. Pop and
M.-J. Huang and
M. Bodor and
M. E. Brewster Hydrolytic Stability of Allylic and
Phenolic Esters of Some Synthetic
Cannabinoids: A Theoretical (AM1) Study 137
E. B. Starikov Three-Dimensional Crystal Orbital
Calculations on Mononucleotide
Crystallohydrates. II. Diprotonated
Mononucleotides . . . . . . . . . . . . 145
K. K. Stavrev and
M. C. Zerner Absorption and Ionization Spectra of
Model Rubredoxins . . . . . . . . . . . 155
M. E. Brewster and
M.-J. Huang and
C. Browne and
M. Bodor and
E. Pop and
A. T. Balaban Relative Reactivity of 1,4- and
1,6-Dihydronicotinic Acid Derivatives to
Radically Mediated Oxidation --- A
Theoretical and Experimental Evaluation 161
M.-J. Huang and
D. Doerge and
M. Bodor and
E. Pop and
M. E. Brewster Nitrogen Radical Cations as
Intermediates in Enzymatically Mediated
Oxidative Deaminations-Application of
Molecular Parametric Models . . . . . . 171
M. G. Albuquerque and
C. R. Rodrigues and
R. B. de Alencastro and
E. J. Barreiro Design of New Potential 5-Lipoxygenase
Inhibitors, Dual Thromboxane Synthase
Inhibitors, and Thromboxane A2 Receptor
Antagonists by AM1 . . . . . . . . . . . 181
L. von Szentpaly and
I. L. Shamovsky Modeling Intercalated PAH Metabolites:
Explanation for the Bay Region Methyl
Effect . . . . . . . . . . . . . . . . . 191
S. P. Molnar and
J. W. King Structure-pKa Correlation via the
Integrated Molecular Transform . . . . . 201
J. Florian and
J. Leszcynski What Changes Occur in Vibrational
Spectra of Guanine and Cytosine When
They Form the Watson--Crick Base Pair? A
Quantum Chemical SCRF HF/6-31 G* Study 207
Anonymous Diskette Submission Instructions . . . . vii
Anonymous Published Symposia . . . . . . . . . . . i
M. Ramek and
S. Tomic and
B. Kojic-Prodic Comparative Ab Initio SCF Conformational
Study of 4-Chloro-indole-3-acetic Acid
and Indole-3-acetic Acid Phytohormones
(Auxins) . . . . . . . . . . . . . . . . 3
M. S. Kim and
Q. Jiang and
P. R. LeBreton UV Photoelectron and Ab Initio Quantum
Mechanical Characterization of
Nucleotides: The Valence Electronic
Structure of Anionic
2'-Deoxyadenosine-5'-phosphate . . . . . 11
H. Broch and
A. Hamza and
D. Vasilescu Ab Initio Modeling of the Interaction
Between Guanine-Cytosine Base Pair and
Mustard Alkylating Agents . . . . . . . 21
U. Maran and
M. Karelson and
A. R. Katritzky A Comparative AM1 and Ab Initio Study of
the Intramolecular Proton Transfer in
Tautomeric Organic Compounds . . . . . . 41
M. E. Brewster and
E. Pop and
M.-J. Huang and
M. Bodor AM1-Based Model System for Estimation of
Brain/Blood Concentration Ratios . . . . 51
S. Priyadarshy and
D. N. Beratan and
S. M. Risser DNA Double-Helix-Mediated Long-Range
Electron Transfer . . . . . . . . . . . 65
C. K. Bagdassarian and
B. B. Braunheim and
V. L. Schramm and
S. D. Schwartz Quantitative Measures of Molecular
Similarity: Methods to Analyze
Transition-State Analogs for Enzymatic
Reactions . . . . . . . . . . . . . . . 73
V. L. Schramm and
B. A. Horenstein and
C. K. Bagdassarian and
S. D. Schwartz and
P. J. Berti and
K. A. Rising and
J. Scheuring and
P. C. Kline and
D. W. Parkin and
D. J. Merkler Enzymatic Transition States and
Inhibitor Design from Principles of
Classical and Quantum Chemistry . . . . 81
S. G. Jacchieri and
M. Gomes and
A. C. M. Camargo and
L. Juliano Cross Examination of the Conformational
Spaces of a Set of Peptide Chains: Study
of Oligopeptidase Action . . . . . . . . 91
E. Pop and
S. Rachwal and
M. E. Brewster Allylic Rearrangement of
trans-Pinocarveol Esters . . . . . . . . 105
C. M. R. De Sant'Anna and
R. Bicca De Alencastro and
C. R. Rodrigues and
G. Barreiro and
E. J. Barreiro and
J. D. Da Motta Neto and
A. C. C. Freitas A Semiempirical Study of Pyrazole
Acylhydrazones as Potential Antimalarial
Agents . . . . . . . . . . . . . . . . . 111
S. P. Molnar and
J. W. King Correlation of Dermal Transport with
Structure via the Integrated Molecular
Transform . . . . . . . . . . . . . . . 121
M. Randi\'c and
G. Krilov Bond Profiles for Cuboctahedron and
Twist Cuboctahedron . . . . . . . . . . 127
P. O. Löwdin Editorial . . . . . . . . . . . . . . . xi
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . xiii
G. A. Arteca and
P. G. Mezey A Quantitative Approach to Structural
Similarity from Molecular Topology of
Reaction Paths . . . . . . . . . . . . . 1
J. Cioslowski Isopycnic Orbital Transformations and
Localization of Natural Orbitals . . . . 15
I. Papai and
A. St-Amant and
J. Ushio and
D. Salahub Calculation of Equilibrium Geometries
and Harmonic Frequencies by the
LCGTO-MCP-Local Spin Density Method . . 29
K. Akagi and
T. Kadokura and
H. Shirakawa and
H. Teramae and
A. Imamura Geometrical and Electronic Structures of
Polyacetylene Chlorinated via Prolonged
Chemical Doping . . . . . . . . . . . . 41
W. A. Sokalski and
P. B. Keegstra and
S. Roszak and
J. J. Kaufman Cumulative Atomic Multiple Moments for
Molecular Crystals from Ab-Initio
Crystal Orbital Wave Functions and for
Molecules in Excited States from
Ab-Initio MRD-CI Wave Functions . . . . 51
J.-M. André Orbital Symmetry and Orbital
Interactions in Polymeric Band
Structures: Examples of Polyethylene and
Polysilane . . . . . . . . . . . . . . . 65
P. Csavinszky Addendum to: ``A Variational
Density-Functional Calculation of the
Total Atomic Binding Energy with
Recently Proposed Kinetic-Energy and
Exchange-Energy Functionals'' . . . . . 83
R. R. Contreras and
A. J. Aizman Theory of Molecular Orbital Energy
Shifting Induced by Electrostatic
External Effects . . . . . . . . . . . . 89
J. L. Villaveces and
E. E. C. Daza On the Topological Approach to the
Concept of Chemical Structure . . . . . 97
B. J. Duke and
B. O'Leary On the Feasibility of Using Ab Initio
Calculations, both Crystal Orbital and
Molecular Orbital, to Predict XPS
Chemical Shifts in Fluorinated
Polyethylenes . . . . . . . . . . . . . 107
J. E. Harriman $N$-Representability of Phase Space
Functions for Electrons . . . . . . . . 119
A. Karpfen Ab Initio Studies on Hydrogen-Bonded
Clusters: Structure and Vibrational
Spectra of Cyclic (HF)$_n$ Complexes . . 129
R. O. Jones and
D. Hohl Density Functional Calculations with
Simulated Annealing --- Isomers of Ssub
7 X [X = O, S, Se], Sesub 8, Osub 8 . . 141
D. D. Shillady and
S. Cutler and
L. F. Jones and
L. B. Kier A Molecular Orbital Valence Bond Study
of 3-Methyl Sydnone and 3-Methyl
Pseudosydnone . . . . . . . . . . . . . 153
R. Czerminski and
R. Elber Self-Avoiding Walk Between Two Fixed
Points as a Tool to Calculate Reaction
Paths in Large Molecular Systems . . . . 167
T. M. Wilson Electronic Structure of the V$^{2+}$
Impurity States in ZnSe . . . . . . . . 187
R. F. Bishop and
J. S. Arponen Correlations in Extended Systems: A
Microscopic Multilocal Method for
Describing Both Local and Global
Properties . . . . . . . . . . . . . . . 197
M. Flocco and
X. Q. Gao and
L. Massa A Study of the Colle--Salvetti Formula
for the Calculation of the Correlation
Energy . . . . . . . . . . . . . . . . . 213
R. B. Ross and
W. C. Ermler and
V. Luana and
R. M. Pitzer and
C. W. Kern Ab Initio Models for Be$_{81}$ and
Be$_{87}$ Metal Clusters . . . . . . . . 225
H. Sekino and
R. J. Bartlett Relativistic Coupled Cluster
Calculations on Neutral and Highly
Ionized Atoms . . . . . . . . . . . . . 241
O. Teleman and
A. Wallqvist Ewald Summation Retards Translational
Motion in Molecular Dynamics Simulation
of Water . . . . . . . . . . . . . . . . 245
A. Graovac and
D. Babi\'c The Evaluation of Quantum Indices by the
Method of Moments . . . . . . . . . . . 251
J. Simons and
J. Nichols Strategies for Walking on Potential
Energy Surfaces Using Local Quadratic
Approximations . . . . . . . . . . . . . 263
A. M. Karo and
T. M. Deboni and
J. R. Hardy and
G. A. Weiss Shock Dynamics in the Sub-Nanometer
Femtosecond Domain . . . . . . . . . . . 277
U. Kaldor Vibrational Frequencies and Geometry of
N$_3$ and N$_3$$^{---}$ the
Coupled-Cluster Method . . . . . . . . . 291
C. Ribbing and
M. Odelius and
A. Laaksonen and
J. Kowalewski and
B. Roos Simple Nonempirical Calculations of the
Zero-Field Splitting in Transition Metal
Systems: I. The Ni(II) --- Water
Complexes . . . . . . . . . . . . . . . 295
E. E. Mola and
J. L. Vicente Image States in Thin Metal Films: I.
Beryllium Films . . . . . . . . . . . . 311
H. Brink and
P. Winkler Siegert Resonance Calculations --- Real
and Divergence-Free . . . . . . . . . . 321
A. J. Thakkar and
W. A. Pedersen Local Density Functional Approximations
and Conjectured Bounds for Momentum
Moments . . . . . . . . . . . . . . . . 327
K. Schwarz and
P. Blaha and
C. Ambrosch-Draxl Charge Distribution and Electric Field
Gradients in YBasub 2 Cu$_3$ Osub 7 by
Band Structure Calculations . . . . . . 339
E. O. Steinborn and
H. H. H. Homeier Möbius-Type Quadrature of Electron
Repulsion Integrals with B Functions . . 349
J. E. Del Bene and
I. Shavitt Comparison of Theoretical Methods for
the Determination of the Lisup +
Affinities of Neutral and Anionic First-
and Second-Row Bases . . . . . . . . . . 365
M. Garcia-Sucre and
V. Mujica Regional Virial Relations for Arbitrary
Subsystems of Particles of a Molecule
with Nuclear Motion Quantum Mechanically
Described . . . . . . . . . . . . . . . 375
Y. Ishikawa Atomic Dirac--Fock--Breit
Self-Consistent Field Calculations . . . 383
L. S. Cederbaum On Green's Functions and Their
Applications . . . . . . . . . . . . . . 393
H. W. Jones and
B. Etemadi Multicenter Molecular Integrals Using
Harmonic Expansions of Slater-Type
Orbitals and Numerical Integrations . . 405
F. De Brito Mota and
A. Ferreira Da Silva A Theoretical Study to a Polarization
Catastrophe in Doped Semiconductors . . 411
K. M. Krishna and
V. A. Pai and
V. R. Marathe and
M. Sharon and
M. K. Mishra A Theoretical Approach to the Design of
Reduced Band Gap Noncorrosive Electrodes
for Photoelectrochemical Solar Cells . . 419
S. C. Farantos and
J. M. Gomez Llorente and
O. Hahn and
H. S. Taylor Classical Dynamical Analysis of the
Vibrational Spectra for Small Polyatomic
Molecules . . . . . . . . . . . . . . . 429
L. M. R. Scolfaro and
C. A. C. Mendonca and
E. A. Menezes and
J. M. V. Martins and
J. R. Leite Interband Transitions of Sidelta-Doped
Layers in p-Type GaAs . . . . . . . . . 447
J. E. Del Bene and
E. A. Stahlberg and
I. Shavitt A Theoretical Study of the Complexes of
N$_2$ O with Hsup +, Lisup +, and HF
Using Various Correlation Methods . . . 455
J. J. Soares Neto and
S. B. Padkjoer and
J. Linderberg Two Different Finite Element Schemes
Applied to Quantum Mechanical
Calculations . . . . . . . . . . . . . . 467
G. Scoles On the Prediction of Intermolecular
Forces between Unlike Atoms and
Molecules . . . . . . . . . . . . . . . 475
L. Sandoval and
A. Palma One-Center Matrix Elements for the Morse
Oscillator . . . . . . . . . . . . . . . 481
W. A. Parkinson and
P. W. Sengelov and
J. Oddershede Two-Photon Transition Moments as
Determined from the Quadratic Response
Function . . . . . . . . . . . . . . . . 487
W. J. Meath and
A. Kumar Reliable Isotropic and Anisotropic
Dipolar Dispersion Energies, Evaluated
Using Constrained Dipole Oscillator
Strength Techniques, with Application to
Interactions Involving H$_2$, N$_2$, and
the Rare Gases . . . . . . . . . . . . . 501
H. H. Michels and
J. M. Wadehra Structure and Stability of $Li_x H_y$
Molecules and Anions . . . . . . . . . . 521
W. H. Adams Perturbation Theory of Intermolecular
Interactions: What is the Problem, Are
There Solutions? . . . . . . . . . . . . 531
P. X. Tran and
D. W. Brenner and
C. T. White Dynamics of Solitary Waves Induced by
Shock Impulses in a Linear Atomic Chain 549
P. Csavinszky Investigation of the Spatial
Generalization of Kato's Theorem by a
Variational Density-Functional Approach 557
M. J. Caldas and
A. Fazzio and
J. Dabrowski and
M. Scheffler Anion-Antisite Defects in GaAs: As and
Sb . . . . . . . . . . . . . . . . . . . 563
V. Sahni and
M. K. Harbola Quantum-Mechanical Interpretation of the
Local Many-Body Potential of
Density-Functional Theory . . . . . . . 569
J. S. Lin and
J. V. Ortiz Electron Propagator Test of Atomic
Natural Orbital Basis Sets . . . . . . . 585
J. G. Fripiat and
J. Dellhalle and
J.-M. André and
J. L. Calais Dependence of RHF Properties of Hydrogen
and Helium Chains on the Exchange
Lattice Summations . . . . . . . . . . . 593
A. B. Kunz Cluster Modeling of Solid State Defects
and Adsorbates: Beyond the Hartree--Fock
Level . . . . . . . . . . . . . . . . . 607
N. H. March Molecular Binding in Free Space and in
Cold Dense Plasmas . . . . . . . . . . . 621
J. J. Hopfield Dynamics and Neural Network Computation 633
J. S. Murray and
J. M. Seminario and
P. Politzer and
P. Sjoberg Average Local Ionization Energies
Computed on the Surfaces of Some
Strained Molecules . . . . . . . . . . . 645
J. A. Récamier An Algebraic Method for the Study of
Collisions with an Anharmonic Oscillator 655
T. R. Cundari and
R. S. Drago Alkane Hydroxylations . . . . . . . . . 665
P. J. Reynolds Overcoming the Large-Z Problem in
Quantum Monte Carlo . . . . . . . . . . 679
R. W. Godby and
R. J. Needs and
B. Farid Exchange and Correlation in
Density-Functional Theory and
Quasiparticle Theory . . . . . . . . . . 681
W. Duch Towards a Configuration Interaction
Method with Flexible Spaces . . . . . . 683
H. Krakauer and
R. E. Cohen and
W. E. Pickett Evidence of Strong Electron-Phonon
Coupling in the High ${T}_c$ Copper
Oxide Superconductors . . . . . . . . . 693
Y. Tal and
J. Herzfeld Multicenter Spherical Gaussian Expansion
of Molecular Orbital Wavefunctions . . . 701
L. N. Oliveira and
E. K. U. Gross and
W. Kohn Ensemble-Density Functional Theory for
Excited States . . . . . . . . . . . . . 707
R. D. Bardo Coupling of Electrons and Lattice Wave
Packets in Superconducting Metastable
States Formed at High Pressure . . . . . 717
M. Kofranek and
A. Karpfen and
H. Lischka A Scaled Force Field for Polyenes
Derived from Ab Initio Calculations
Including Electron Correlation Effects 721
R. McWeeny Valence Bond Theory: Progress and
Prospects . . . . . . . . . . . . . . . 733
R. A. Vergenz and
W. H. Adams Interaction Energies of Diatomic
Molecules Using Partial Antisymmetry and
Hartree--Fock Atomic Wave Functions . . 753
D. Schuch A New Lagrange--Hamilton Formalism for
Dissipative Systems . . . . . . . . . . 767
K. Runge and
D. A. Micha and
E. Q. Feng A Time-Dependent Molecular Orbital
Approach to Electron Transfer in
Ion-Atom Collisions . . . . . . . . . . 781
H. A. Kurtz Semiempirical Calculation of the
Hyperpolarizabilities of Polyenes . . . 791
Lj. P. Tolic and
B. Kovac and
L. Klasinc and
S. M. Shevchenko and
S. P. McGlynn Photoelectron Spectroscopy of
Biologically Active Molecules 20.
para-Quinones, Semiquinones, and
Aromatic Ketones . . . . . . . . . . . . 799
L. Klasinc and
S. P. McGlynn Photoelectron Spectroscopy of
Biologically Active Molecules 21.
Thiooxamides . . . . . . . . . . . . . . 813
H. J. Kim and
J. T. Hynes Equilibrium and Nonequilibrium Solvation
and Solute Electronic Structure . . . . 821
Y. G. Smeyers and
M. L. Senent and
D. C. Moule Dynamic and Spectroscopic Studies of
Nonrigid Molecules: Application to the
Thioacetone Electronic Ground State . . 835
P. Friedman and
K. F. Ferris Theoretically-Derived, Energy-Based
Criteria for Aromaticity . . . . . . . . 843
J. W. Mintmire Geometry Optimization of Molecules
within an LCGTO Local-Density Functional
Approach . . . . . . . . . . . . . . . . 851
B. Champagne and
J.-M. André Model Calculations of Polarizabilities
of Polyene Chains: Oligomers and
Infinite Polymers . . . . . . . . . . . 859
J. Z. Wu and
J. R. Sabin and
S. B. Trickey and
J. C. Boettger Mono- and Dilayer Analogues of
Crystalline Atomic Hydrogen . . . . . . 873
I. M. Klotz How to Become Famous by Being Wrong in
Science . . . . . . . . . . . . . . . . 881
P. O. Löwdin Editorial . . . . . . . . . . . . . . . ix
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . xi
William N. Lipscomb Molecular Structure and Function . . . . 1
Piotr Piecuch and
Josef Paldus On the Solution of Coupled-Cluster
Equations in the Fully Correlated Limit
of Cyclic Polyene Model . . . . . . . . 9
J. V. Ortiz Renormalized Ground States in Electron
Propagator Theory . . . . . . . . . . . 35
He Zhi and
Dieter Cremer Analysis of Coupled Cluster and
Quadratic Configuration Interaction
Theory in Terms of Sixth-Order
Perturbation Theory . . . . . . . . . . 43
Ludwik Adamowicz Optimized Second-Order Correlation
Orbital Manifold for Single Excitations
in the Coupled-Cluster Method . . . . . 71
Jerzy Cioslowski and
Matt Challacombe Maximum Similarity Orbitals for Analysis
of the Electronic Excited States . . . . 81
Francisco M. Fernandez Bounds to the Energy of
Quantum-Mechanical Models from
Variational Functionals . . . . . . . . 95
Wilfredo Rodriguez Solution of the Time-Dependent
Schrödinger Equation Using a Continuous
Fourier Transform . . . . . . . . . . . 107
Yasuyuki Ishikawa Effects of Basis Set Contraction on
Relativistic and Breit Interaction
Energies . . . . . . . . . . . . . . . . 113
Lawrence L. Lohr Relativistically Parameterized Extended
Huckel Calculations 13. Energy Bands for
Uranium Compounds UBsub 2, UBsub 4, UC,
UBC, and UPtsub 3 . . . . . . . . . . . 121
L. Visscher and
P. J. C. Aerts and
O. Visser and
W. C. Nieuwpoort Kinetic Balance in Contracted Basis Sets
for Relativistic Calculations . . . . . 131
J. Broeckhove and
B. Feyen and
L. Lathouwers Sensitivity of Time-Dependent
Vibrational Dynamics to Curve-Crossing
Topology . . . . . . . . . . . . . . . . 141
J. Morales and
J. J. Pena and
M. Sanchez and
J. Lopez-Bonilla Ladder Operators for Central Potential
Wave Functions from the Algebraic
Representation of Orthogonal Polynomials 155
William H. Adams Perturbation Theory of Intermolecular
Interactions: Are Second-Order
Rayleigh--Schrödinger Energies
Meaningful? . . . . . . . . . . . . . . 165
J. Malinsky and
Y. Magarshak Electron Transfer in Macromolecules:
Green's Function and Diagrammatic
Techniques (Continued Fraction
Representation) . . . . . . . . . . . . 183
John M. Cullen An Examination of the Effects of Basis
Set and Charge Transfer in
Hydrogen-Bonded Dimers with a
Constrained Hartree--Fock Method . . . . 193
J. Cizek and
F. Vinette and
E. J. Weniger Symbolic Computation in Physics and
Chemistry: Applications of the Inner
Projection Technique and of a New
Summation Method for Divergent Series 209
R. D. Poshusta Algebrants in Many Electron Quantum
Mechanics. II. New Computational
Algorithms . . . . . . . . . . . . . . . 225
Marlina Slamet and
Viraht Sahni Analysis of the
Density-Gradient-Expansion Approximation
for the Exchange-Correlation Energy of
Density-Functional Theory . . . . . . . 235
Jorge M. Seminario and
Monica C. Concha and
Peter Politzer Calculation of Molecular Geometries and
Energies by a Local Density Functional
Approach . . . . . . . . . . . . . . . . 249
P. Csavinszky Calculation of the Total Atomic Binding
Energy with Recently Proposed Kinetic-,
Exchange-, and Correlation-Energy
Functionals . . . . . . . . . . . . . . 261
David A. Dixon and
Anthony J. Arduengo Application of Local Density Functional
Theory to Molecules Containing a
Hypervalent Bond . . . . . . . . . . . . 269
Renato R. Contreras and
Arie J. Aizman Ion Solvation Energies from Density
Functional Theory . . . . . . . . . . . 281
E. K. U. Gross and
Stefan Kurth Density-Functional Theory of the
Superconducting State . . . . . . . . . 289
John C. Tully Nonadiabatic Molecular Dynamics . . . . 299
Ajit Banerjee and
Noah P. Adams Path Integral Approach to Chemical
Dynamics: A Test Case of H + O$_2$ darlr
OH + O Reaction . . . . . . . . . . . . 311
Emil Pop and
Huang Ming-Ju and
Simion Matei and
Marcus E. Brewster and
Nicholas Bodor Electrophilic Substitution in the
Benzofuran Series: A Theoretical (AM1)
Study . . . . . . . . . . . . . . . . . 325
Luo Xincai and
Gustavo A. Arteca and
Paul G. Mezey Shape Analysis along Reaction Paths of
Ring Opening Reactions . . . . . . . . . 335
Luke C. Emery and
W. Daniel Edwards Intermolecular Dynamics for Weakly Bound
Donor-Acceptor Complexes . . . . . . . . 347
Luis A. Munoz and
Yasuyuki Ishikawa and
Brad R. Weiner Kinematic Distribution Function to
Calculate Rotational Populations of
Photofragments from Photodissociation of
Triatomic Molecules . . . . . . . . . . 359
P. Schmelcher and
L. S. Cederbaum On Molecules and Ions in Strong Magnetic
Fields . . . . . . . . . . . . . . . . . 371
N. L. Lavrik and
Yu. N. Molin Time-Resolved Magnetic Field Effects in
the Recombination Products of Geminate
Triplet Pairs for Electron Phototransfer
Reactions . . . . . . . . . . . . . . . 387
N. H. March Atoms and Ions in Intense Magnetic and
Electric Fields . . . . . . . . . . . . 401
Kenneth C. Kulander and
Kenneth J. Schafer and
Jeffrey L. Krause Single-Active Electron Calculation of
Multiphoton Process in Krypton . . . . . 415
M. R. Norman Hund's Second Rule and the Electronic
Structure of Transition-Metal Oxides . . 431
Ming-Ju Huang and
Max Wolfsberg Variational Calculations on Ammonia
Using Two Symmetrical Normal Modes . . . 441
Jerzy Leszczynski and
Brian Hale and
Danuta Leszczynska Theoretical and Experimental Study on
Small Molecular Ions. I Ab Initio
Calculations on CSe, CSesup +, and
HCSesup + Species . . . . . . . . . . . 451
Max Seel and
Ravindra Pandey Comparative Ab Initio Study of
Electronic and Ionic Properties of
Lithium and Ionic Properties of Lithium
Nitride (Li$_3$ N), Lithium Phosphide
(Li$_3$ P), and Lithium Arsenide (Li$_3$
As) . . . . . . . . . . . . . . . . . . 461
L. Nyulaszi and
T. Veszpremi and
J. Reffy and
G. Zsombok and
T. Cvitas and
B. Kovac and
L. Klasinc and
S. P. McGlynn Photoelectron Spectra of Halogenofurans 479
Lynne H. Reed and
Leland C. Allen 1,5-C$_2$ B$_3$ H$_5$ and C$_5$ H$_8$,
1,5- C$_2$ B$_3$ H$_3$ and C$_5$ H$_6$:
Carborane-Hydrocarbon Structural Analogs
with Unusual Three-Center Bonds . . . . 489
G. Hennico and
J. Delhalle and
E. Younang and
M. Defranceschi and
G. Lecayon and
C. Boiziau Preliminary Theoretical Study of
Acrylonitrile and Its Methyl Derivatives
as Monomers for Cathodic
Electropolymerization . . . . . . . . . 507
A. W. Castleman Solvation Effects on the Structure and
Reactivity of Clusters . . . . . . . . . 527
M. Kotzian and
N. Rosch and
M. C. Zerner An INDO\slash S-CI Treatment Including
Spin-Orbit Interaction Based on Rumer
Spin Functions. Application to the
Hydrated Cerium Ion . . . . . . . . . . 545
Rajiv D. Bendale and
John David Baker and
Michael C. Zerner Calculations on the Electronic Structure
and Spectroscopy of C$_{60}$ and
C$_{70}$ Cage Structures . . . . . . . . 557
Joseph M. Paikeday Electron-Atom Interaction Potential by
DCS Minimization . . . . . . . . . . . . 569
S. Castillo and
E. Poulain and
O. Novaro A Theoretical Study of the
Photochemistry of Methylcopper Hydride:
II. Formation and Stability of the
HCuCHsub 3 Intermediate Complex . . . . 577
Yosslen Aray and
Humberto Soscun and
Juan Murgich The Charge Distribution and the Electric
Field Gradient at the Nuclei of
Two-Coordinated N Atoms . . . . . . . . 587
Jeanne L. McHale Intermolecular Vibrational Resonance
Coupling: Intensity Borrowing in
Polarized Raman Spectroscopy . . . . . . 593
J. G. Fripiat and
J.-M. André and
J. Delhalle and
J. L. Calais An Ab Initio Computational Scheme for
Polymeric Chains with Fully Converged
Coulomb and Exchange Lattice Sums . . . 603
S. Roszak and
Joyce J. Kaufman The Ab-Initio Hybrid Crystal
Orbital/Molecular Cluster Approach to
Study the Electronic Structure of
Molecular Crystals and Reactions in the
Solid Environment . . . . . . . . . . . 619
J. C. Boettger Theoretical Properties of a $3$-Layer
Film of LiBeH$_3$ . . . . . . . . . . . 629
R. C. Mowrey and
B. I. Dunlap Dissociative Adsorption and Associative
Desorption of H$_2$ on a Flat Surface 641
J. Morales and
M. Bonilla-Marin and
A. Langagne Theoretical Study on Al Multiple
Substitutions in the MFI Zeolite . . . . 659
Krzysztof Szalewicz and
Bogumi\l Jeziorski Nonadiabatic Calculations for $t d \mu$
Relevant for Muon Catalyzed Fusion . . . 671--686
I. Derycke and
J. P. Vigneron and
Ph. Lambin and
Th. Laloyaux and
A. A. Lucas Computation of Scanning Tunneling
Microscope Images . . . . . . . . . . . 687
H. H. Michels Memorial Session in Honor of Arnold Karo xxvii
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . ix
J. V. Ortiz Total Energies and Energy Gradients in
Electron Propagator Theory . . . . . . . 1
B. T. Pickup The Perturbed Electron Propagator
Approach to Molecular Response
Properties . . . . . . . . . . . . . . . 13
M. Deleuze and
P. Horeczky and
J. Delhalle and
B. T. Pickup Second-Order Green's Function
Simulations of the Valence XPS Spectra
of Unsaturated Hydrocarbons . . . . . . 31
M. Nooijen and
J. G. Snijders Coupled Cluster Approach to the
Single-Particle Green's Function . . . . 55
P. G. Szalay and
R. J. Bartlett Alternative Ansatze in Coupled-Cluster
Theory. IV. Comparison for the Two
Electron Problem and the Role of
Exclusion Principle Violating (EPV)
Terms . . . . . . . . . . . . . . . . . 85
S. A. Kucharski and
R. J. Bartlett Coupled-Cluster Method for an Incomplete
Model Space . . . . . . . . . . . . . . 107
F. M. Fernandez Moment-Method Perturbation Theory for
the Hydrogen Atom in Parallel Electric
and Magnetic Fields and in Inhomogeneous
Electric Fields . . . . . . . . . . . . 117
Y. Ishikawa Relativistic Many-Body Perturbation
Theory Using the Discrete Basis
Expansion Method: Analysis of
Relativistic Pair Correlation Energies
of the Xe Atom . . . . . . . . . . . . . 127
O. Sinanoglu Nonorthogonality and the MO Energy Level
Patterns of Molecules Deduced Directly
from Structural Formulas by the New VIF
Method as Compared with Machine
Computations . . . . . . . . . . . . . . 137
A. J. Récamier and
R. R. Jauregui Energy Levels for a Quartic Oscillator
Using Algebraic Techniques . . . . . . . 153
R. Pauncz Studies in the Paired Orbital Method.
IV. Orthogonal Transformations in the
Virtual Space . . . . . . . . . . . . . 161
J. Morales and
G. Arreaga and
J. J. Pena and
J. Lopez-Bonilla Alternative Approach to the
Factorization Method . . . . . . . . . . 171
E. G. Larson and
M. Li and
G. C. Larson Some Comments on The Electrostatic
Potential of a Molecule . . . . . . . . 181
M. Garcia-Sucre Complex Regional Virial Relations in
Molecules . . . . . . . . . . . . . . . 207
S. A. Alexander and
R. L. Coldwell and
G. Aissing and
A. J. Thakkar Calculating Atomic and Molecular
Properties Using Variational Monte Carlo
Methods . . . . . . . . . . . . . . . . 213
J. D. Head and
S. J. Silva Localization of Wavefunctions From
Extended Systems Using Orbital
Occupation Numbers . . . . . . . . . . . 229
H. B. Schlegel A Comparison of Geometry Optimization
with Internal, Cartesian, and Mixed
Coordinates . . . . . . . . . . . . . . 243
R. F. Nalewajski Chemical Potential
(Electronegativity)-Related Quantities
in a Model Multilevel System . . . . . . 253
H. W. Jones and
B. Etemadi and
F. B. Brown Restricted Basis Functions for H$_2^+$
with Use of Overlap Integrals of
Slater-Type Orbitals . . . . . . . . . . 265
M. Urban and
R. J. Bartlett and
S. A. Alexander Basis Set Quantum Chemistry and Quantum
Monte Carlo: Selected Atomic and
Molecular Results . . . . . . . . . . . 271
A. J. Thakkar and
T. Koga Analytic Approximations to the Momentum
Moments of Neutral Atoms . . . . . . . . 291
M. J. Hagmann Quantum Tunneling Times: A New Solution
Compared to 12 Other Methods . . . . . . 299
R. O. Vianna and
R. Custodio and
H. Chacham and
J. R. Mohallem Reliable Hellmann--Feynman Forces for
Nuclei-Centered GTO Basis of Standard
Size . . . . . . . . . . . . . . . . . . 311
P. M. W. Gill and
B. G. Johnson and
J. A. Pople and
M. J. Frisch An Investigation of the Performance of a
Hybrid of Hartree--Fock and Density
Functional Theory . . . . . . . . . . . 319
M. Slamet and
V. Sahni The Gradient Expansion Approximation for
Exchange: A Physical Perspective . . . . 333
M. D. Glossman and
A. Rubio and
L. C. Balbas and
J. A. Alonso Nonlocal Exchange and Kinetic-Energy
Density Functionals for Electronic
Systems . . . . . . . . . . . . . . . . 347
M. Rasolt and
G. Vignale and
F. Perrot Current Density Functional Theory in a
Continuum and Lattice Lagrangians:
Application to Spontaneously Broken
Chiral Ground States . . . . . . . . . . 359
P. Csavinszky Precision in the Numerical Integration
of the Thomas--Fermi--Dirac
Kinetic-Energy and Exchange-Energy
Functionals Using a Modeled Electron
Density . . . . . . . . . . . . . . . . 371
N. H. March Electron Density Theory in Extreme
Homogeneous and Heterogeneous
Environments and in Intense External
Fields . . . . . . . . . . . . . . . . . 377
E. Broclawik and
D. R. Salahub Quintet Electronic States of MoO:
Gaussian Density Functional Calculations 393
D. Horvat and
A. Graovac and
D. Plav\vsi\'c and
N. Trinajsti\'c and
M. Strunje On the Intercorrelation of Topological
Indices in Benzenoid Hydrocarbons . . . 401--408
J. Sadlej and
W. D. Edwards Correlated Ab Initio Geometry and
Vibrational Spectra of Imidazole and its
Different Forms . . . . . . . . . . . . 409
J. S. Kwiatkowski and
J. Leszczynski Ab Initio Post-Hartree--Fock Studies on
Molecular Structure and Vibrational IR
Spectrum of Formaldehyde . . . . . . . . 421
M.-J. Huang Vibrational Calculations on Water With
Improved Force Fields . . . . . . . . . 427
J. Broeckhove and
B. Feyen and
P. Van Leuven Multiphoton Absorption in Anharmonic
Systems . . . . . . . . . . . . . . . . 435
T. Pasinszki and
T. Veszpremi and
M. Feher and
B. Kovac and
L. Klasinc and
S. P. McGlynn The Photoelectron Spectra of Methyl
Pseudohalides . . . . . . . . . . . . . 443
C. Lavin and
I. Martin and
M. J. Vallejo Study of the Diffuse Spectral Series of
Boron-Like Atomic Systems . . . . . . . 455
I. Martin and
C. Lavin and
C. Barrientos Fine-Structure Oscillator Strengths for
Excited-State Transitions in Cu-Like
Ions . . . . . . . . . . . . . . . . . . 465
J. Yu and
J. D. Baker and
M. C. Zerner On the Calculation of Oscillator
Strength for Electronic Transitions
using ``Effective Core'' Methods . . . . 475
W. A. Parkinson A Comparison of Dipole Polarizability
Obtained From Linear and Quadratic
Response Functions . . . . . . . . . . . 487
J. M. Seminario and
P. Politzer Gaussian-2 and Density Functional
Studies of ${\rm H}_2 {\rm N}$ --- ${\rm
NO}_2$ Dissociation, Inversion, and
Isomerization . . . . . . . . . . . . . 497
M. Flock and
M. Ramek Ab-Initio SCF Investigation of Glycolic
Acid . . . . . . . . . . . . . . . . . . 505
K. Hirao Multireference Mòller--Plesset
Perturbation Treatment of Potential
Energy Curve of N$_2$ . . . . . . . . . 517
J. E. Del Bene Hydrogen Bonding: Methodology and
Applications to Complexes of HF and HCl
with HCN and CHsub 3 CN . . . . . . . . 527
E. A. Boudreaux and
E. Baxter and
K. Chin SC-MEH-Cl Calculations on the
(NH$_4$)$_4$CuCl$_6$ (D$_{2h}$) Cluster
in (NH$_4{}_2$ CuCl$_4$) . . . . . . . . 543
T. Fox and
M. Kotzian and
N. Rosch On the Electronic Structure of
Barrelene-Based Rigid Organic
Donor-Acceptor Systems. An INDO Model
Study Including Solvent Effects . . . . 551
M. Maloteau and
D. H. Mosley and
J.-M. André and
J. Delhalle and
B. T. Pickup Attempts to Calculate the Electron
Affinity of Acrylonitrile . . . . . . . 563
S. Lunell and
L. A. Eriksson Isotope Substitution Effects on
Preferred Conformations of Some
Hydrocarbon Radical Cations . . . . . . 575
G. L. Estiu and
M. C. Zerner Studies on CO Bonding to Rh Clusters
Using an Intermediate Neglect of
Differential Overlap Theory to Model
Heterogeneous Catalytic Reactions . . . 587
L. Ackermann and
N. Rosch and
B. I. Dunlap and
G. Pacchioni Electronic and Magnetic Properties of
Organometallic Clusters: From the
Molecular to the Metallic State . . . . 605
E. E. Mola and
J. L. Vicente and
L. Blum Orientational Ordering of Adsorbed
Monolayers . . . . . . . . . . . . . . . 621
J. C. Boettger Calculations of Thickness Dependencies
in the Properties of Ultra-Thin Films 633
I. P. Batra Application of Thin Films Method in the
Study of Alkali-Semiconductor
Interaction . . . . . . . . . . . . . . 643
E. Engdahl Extreme Sensitivity of Corrugation
Strength on Diffraction Resonance
Line-Shapes for the Gas-Surface System
He(21 meV)/Cu(115) . . . . . . . . . . . 657
A. Fazzio and
C. R. Martins da Cunha and
S. Canuto Electronic and Structural Properties of
N and N$_2$ in Type-IV Semiconductors 667
A. C. Lewandowski and
T. M. Wilson Ab Initio SCF Calculations on Mn-Related
Defects in CaFsub 2 . . . . . . . . . . 673
T. S. Marshall and
T. M. Wilson Ab Initio Factorized LCAO Calculations
of the Electronic Band Structure of
ZnSe, ZnS, and the (ZnSe)$_1$ (ZnS)$_1$
Strained-Layer Superlattice . . . . . . 687
T. M. Wilson and
E. E. Lafon Ab Initio Factorized LCAO Calculation of
the Electronic Structure of alpha-SiOsub
2 . . . . . . . . . . . . . . . . . . . 703
J. Linderberg Finite Elements and Partial Waves in
Scattering Calculations . . . . . . . . 717
H. Nakatsuji Theoretical Model Studies for
Surface-Molecule Interacting Systems . . 725
G. Parlant and
D. R. Yarkony An Adiabatic State Approach to
Electronically Nonadiabatic Wave Packet
Dynamics . . . . . . . . . . . . . . . . 737
F. Mendizabal and
R. R. Contreras and
A. J. Aizman Introduction of External Field Effects
in the Frontier Molecular Orbital Theory
of Chemical Reactivity . . . . . . . . . 751
G. E. Moyano and
J. L. Villaveces A Fibered Space Approach to Chemical
Reaction Mechanisms . . . . . . . . . . 761
I. Mayer On the Additivity and Interference of
Interactions . . . . . . . . . . . . . . 773
J. M. Martinez-Magadan and
A. Ramirez-Solis and
O. Novaro Theoretical Study of the Interaction of
Ga, Ga$^+$, and Ga$^{2+}$ with the
Hydrogen Molecule . . . . . . . . . . . 781
T. R. Cundari The Activation and Elimination of $H_2$
by Zr Complexes . . . . . . . . . . . . 793
J. L. Esquivel and
D. Balmaceda and
J. F. Mata-Segreda Solvation Effect on the Tunneling Rates
of Proton Transfer . . . . . . . . . . . 807
K. Luth and
S. Scheiner Calculation of Barriers to Proton
Transfer Using a Variety of Electron
Correlation Methods . . . . . . . . . . 817
A. G. Eguiluz and
J. J. Deisz and
M. Heinrichsmeier and
A. Fleszar and
W. Hanke Towards a First-Principles
Implementation of Density-Functional
Theory at a Metal Surface . . . . . . . 837
N. Bodor and
M.-J. Huang and
A. Harget Neural Network Studies. 4. An Extended
Study of the Aqueous Solubility of
Organic Compounds . . . . . . . . . . . 853
Z. Wang and
Y. Yan and
H. Zhan and
J. C. Morrison and
P. Winkler On the Stability of H$^-$ in Plasmas . . 869
J. F. Stanton and
J. Gauss and
J. D. Watts and
W. J. Lauderdale and
R. J. Bartlett The ACES II Program System . . . . . . . 879
Anonymous List of Participants . . . . . . . . . . xi
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . ix
C. C. J. Roothaan My Life as a Physicist: Memories and
Perspectives . . . . . . . . . . . . . . 1
C. C. J. Roothaan New Algorithms for Calculating 3n-j
Symbols . . . . . . . . . . . . . . . . 13
B. J. Ransil The Diatomic Molecule Project at LMSS
1956-1966: Broken Bottlenecks . . . . . 25
N. M. Cann and
R. J. Boyd and
A. J. Thakkar Statistical Electron Correlation
Coefficients for 29 States of the
Heliumlike Ions . . . . . . . . . . . . 33
E. Kapuy and
F. Bogar and
C. Kozmutza and
E. Tfirst Investigation of the Correlation Energy
Component of the Intermolecular
Interaction Energy . . . . . . . . . . . 43
J. D. Watts and
R. J. Bartlett Triple Excitations in Coupled-Cluster
Theory: Energies and Analytical
Derivatives . . . . . . . . . . . . . . 51
L. Meissner and
R. J. Bartlett Electron Propagator Theory with the
Ground State Correlated by the
Coupled-Cluster Method . . . . . . . . . 67
G. Aissing and
H. J. Monkhorst On the Removal of the Exchange
Singularity in Extended Systems . . . . 81
L. Fritsche and
H. Monkhorst and
S. Trickey In Memoriam: Michael Andreas Schluter,
1945--1992 . . . . . . . . . . . . . . . 91
J. P. Perdew Local Density and Gradient-Corrected
Functionals for Short-Range Correlation:
Antiparallel-Spin and Non-RPA
Contributions . . . . . . . . . . . . . 93
M. K. Harbola and
V. Sahni Asymptotic Structure of the Kohn--Sham
Effective Potential at Metal Surfaces 101
J. Ladik and
P. Otto Correlation Corrected Band Structures of
Quasi 1D and 2D Periodic Systems and
Level Distributions of Disordered
Chains; New Method with Correlation for
Dynamic Nonlinear Optical Properties of
Periodic Polymers . . . . . . . . . . . 111
S. Suhai Third-Order Mòller--Plesset Perturbation
Theory of Electron Correlation in
Infinite Systems: A Comparison of
Carbon- and Silicon-Based Polymers . . . 131
J. C. Boettger Spin-Polarized LCGTO-FF Band Structure
Technique: Application to 3d Transition
Metal Monolayers . . . . . . . . . . . . 147
M. P. Teter Density-Functional Theory in Glass
Chemistry . . . . . . . . . . . . . . . 155
R. C. Boehm and
A. Banerjee Ab Initio Investigation of Void
Stabilization: Oxygen in Nickel . . . . 163
J. Andres and
A. Beltran and
J. Carda and
G. Monros V$^{4+}$ Doping into SiO$_2$, ZrO$_2$
and ZrSiO$_4$ Structures. An Ab Initio
Perturbed Ion Study . . . . . . . . . . 175
C. Mei and
V. H. Smith Towards an Understanding of the
Electronic Structure of Mott-Insulating
Transition Metal Oxides . . . . . . . . 187
G. L. Estiu and
M. C. Zerner Electronic and Geometric Characteristics
of Precrystalline Structures in Highly
Dispersed Rh Catalysts . . . . . . . . . 195
L. M. R. Scolfaro and
R. Pintanel and
A. Fazzio and
J. R. Leite Electronic States Induced by a Ga
Vacancy in the $\mbox{GaAs}_{1-x}
\mbox{P}_x$ Alloy . . . . . . . . . . . 213
J. Z. Wu and
S. B. Trickey and
J. R. Sabin Electronic Stopping Power for Protons in
an LiF Monolayer . . . . . . . . . . . . 219
M. Springborg Some Density-Functional LMTO Studies of
Electronic Properties of
Quasi-One-Dimensional Systems . . . . . 227
G. Aissing and
H. J. Monkhorst and
C. Hu Rules for Intrinsically (Super)
Conducting Polymers . . . . . . . . . . 245
M. Brajczewska and
C. Fiolhais and
J. P. Perdew Energetics of Small Clusters of
Stabilized Jellium: Continuum and
Shell-Structure Effects . . . . . . . . 249
J. M. Seminario and
M. C. Concha and
P. Politzer Density-Functional and Ab Initio
Computational Studies of Palladium
Clusters . . . . . . . . . . . . . . . . 263
X. Li and
J. Paldus Multiconfigurational Spin-Adapted
Single-Reference Coupled Cluster
Formalism . . . . . . . . . . . . . . . 269
G. L. Bendazzoli and
S. Evangelisti Computation and Analysis of the Full
Configuration Interaction Wave Function
of Some Simple Systems . . . . . . . . . 287
Z. Wen A Note on the Calculation of Some
Transformation Coefficients . . . . . . 303
J. Cioslowski Rigorous Interpretation of Electronic
Wavefunctions. IV Origins of the Unusual
Stability of the
1,3-Dimethylimidazol-2-Ylidene Carbene 309
J. D. Talman Molecular SCF Calculations Using a Basis
of Numerical Orbitals . . . . . . . . . 321
M. Flock and
M. Ramek Basis Set Dependence of Ab-Initio
Calculated Vibration Frequencies . . . . 331
A. J. Thakkar and
T. Koga and
M. Saito and
R. E. Hoffmeyer Double and Quadruple Zeta Contracted
Gaussian Basis Sets for Hydrogen through
Neon . . . . . . . . . . . . . . . . . . 343
Z. Zhou Kinetic Energy Component in the
Divide-and-Conquer Method . . . . . . . 355
R. G. Brown and
M. Ciftan Statistical Microdynamics of Extended
Systems in Natural Function Spaces . . . 363
P. Csavinszky Determinantal Inequalities among $<r^n>$ 377
C. Lavin and
P. Martin and
I. Martin and
J. Karwowski Relativistic Quantum Defect Orbital
Calculations of Singlet-Singlet
Transitions in the Zinc and Cadmium
Isoelectronic Sequences . . . . . . . . 385
Y. Komninos and
S. Themelis and
M. Chrysos and
C. A. Nicolaides Properties of the Two-Electron
Ionization Ladder and Related Good
Quantum Numbers . . . . . . . . . . . . 399
J. V. Ortiz A Comparison of Ground-State Averages in
Electron Propagator Theory . . . . . . . 407
K. Luth and
S. Scheiner Comparison of Ground and Triplet State
Geometries of Malonaldehyde . . . . . . 419
X. Zheng and
M. C. Zerner Electric Multipole Moment Integrals
Evaluated over Slater-Type Orbitals . . 431
A. H. de Vries and
P. Th. Van Duijnen and
A. H. Juffer Success and Pitfalls of the Dielectric
Continuum Model in Quantum Chemical
Calculations . . . . . . . . . . . . . . 451
T. E. Sorensen and
W. B. England and
D. M. Silver Quantum Field Theoretical Methods in
Chemically Bonded Systems. V. Potential
Energy Curves for N$_2$ (Xsup 1 Sigmasub
gsup +)arrr 2N(sup 4 S sup *) . . . . . 467
A.-M. Kelterer and
M. Ramek Ab Initio SCF Investigation of the
Potential Energy Surface of
4-Aminobutanol . . . . . . . . . . . . . 479
J. Gao Solvent Effect on the Potential Surface
of the Proton Transfer in [H$_3$
N--H--NH$_3$]$^+$ . . . . . . . . . . . 491
K. Yamaguchi and
M. Okumura and
K. Takada and
S. Yamanaka Instability in Chemical Bonds. II.
Theoretical Studies of Exchange-Coupled
Open-Shell Systems . . . . . . . . . . . 501
J. Broeckhove and
B. Feyen and
P. Van Leuven and
R. Cimiraglia and
M. Persico Quantum Wavepacket Dynamics for the
$^1\Sigma^+$ States of Boron Hydride . . 517
J. M. Cohen and
G. R. Famini An Improved Eikonal Treatment of
Rotationally Inelastic He--H$_2$
Scattering . . . . . . . . . . . . . . . 527
G. A. Arteca Assessment of Molecular Shape
Fluctuations Along Dynamic Trajectories 547
J. Chang and
N. J. Brown Quantum Functional Sensitivity Analysis
for the 3-D (J = O) H + H$_2$ Reaction 567
S. Castillo and
A. Ramirez-Solis and
E. Poulain Theoretical Study of the Reaction of Cd
($^1$S, $^3$P, $^1$P) with the Methane
Molecule . . . . . . . . . . . . . . . . 587
I. Mayer and
A. Gomory Use of Energy Partitioning for
Predicting Primary Mass Spectrometric
Fragmentation Steps: A Preliminary
Account . . . . . . . . . . . . . . . . 599
N. H. March Light Particles Interacting with Organic
Molecules . . . . . . . . . . . . . . . 607
S. L. Mielke and
G. J. Tawa and
D. G. Truhlar and
D. W. Schwenke Partial Widths of Feshbach Funnel
Resonances in the Na(3p)b$\cdot$ H$_2$
Exciplex . . . . . . . . . . . . . . . . 621
P. Burk and
K. Herodes and
I. Koppel and
I. Koppel Critical Test of PM3-Calculated Proton
Affinities . . . . . . . . . . . . . . . 633
J. B. L. Martins and
E. Longo and
J. Andrés ZnO Clusters Models: An AM1 and MNDO
Study . . . . . . . . . . . . . . . . . 643
S. Larsson and
L. Rodriguez-Monge Correlation and Pairing in
$C_{60}{2n}$-Ions Superconductivity of
Alkali and Alkaline Earth Compounds of
$C_{60}$ . . . . . . . . . . . . . . . . 655
B. Champagne and
D. H. Mosley and
J.-M. André Ab Initio Coupled and Uncoupled
Hartree--Fock Calculations of the
Polarizabilities of Finite and Infinite
Polyacetylene Chains . . . . . . . . . . 667
V. Mujica and
G. Doyen A Green's Function Calculation of the
Zero-Voltage STM Resistance of a
One-Dimensional Chain Coupled to Two
Jellium Surfaces . . . . . . . . . . . . 687
M. Garcia-Sucre and
J. L. Paz and
E. Squitieri and
V. Mujica Intramolecular Coupling Effect in the
Refractive Index for a Simple
Three-Level Model of Molecules Diluted
in Water . . . . . . . . . . . . . . . . 699
V. G. Saragoni and
R. R. Contreras and
A. J. Aizman Theoretical Study of the C- vs.
O-Acylation of Metal Enolates Frontier
Molecular Orbital Analysis Including
Solvent Effects . . . . . . . . . . . . 713
I. Martin and
J. Karwowski and
G. H. F. Diercksen and
C. Lavin Quantum Defect Orbital Study of Electron
Transitions in Rydberg Molecules. I.
Triatomic Hydrogen . . . . . . . . . . . 723
J. Sadlej and
W. D. Edwards Ab Initio Study of the Ground and
Excited States of LiNe . . . . . . . . . 731
I. G. Kaplan and
R. Santamaria and
O. Novaro Theoretical Study of the Geometric
Structures and Energetic Properties of
Anionic Clusters. Ag$_n^-$ $(n = 2 {\rm
to} 6)$ . . . . . . . . . . . . . . . . 743
B. Etemadi and
H. W. Jones Accurate LCAO Ground State Calculations
of HeH$^{2+}$ Using Slater-Type Orbitals 755
K. W. Richman and
A. Banerjee Low-Lying States of $SF_6$ and $SF_6^-$:
Electron Affinity of $SF_6$ and Electron
Detachment of $SF_6^-$ . . . . . . . . . 759
R. A. Kendall High Performance Computing in Chemistry
and Massively Parallel Computers: A
Simple Transition? . . . . . . . . . . . 769
R. K. Kalia and
W. Jin and
S. W. de Leeuw and
A. Nakano and
P. Vashishta Atomistic Simulations on Parallel
Architectures . . . . . . . . . . . . . 781
D. H. Mosley and
J. G. Fripiat and
B. Champagne and
J.-M André Efficient Computation of
Electron-Repulsion Integrals in Ab
Initio Studies of Polymeric Systems . . 793
M. J. Hagmann and
L. Zhao Experiments Pursuant to Determining the
Barrier Traversal Time for Quantum
Tunneling . . . . . . . . . . . . . . . 807
G. H. Loew and
Y.-T. Chang Theoretical Studies of the Oxidation of
N- and S-Containing Compounds by
Cytochrome P450 . . . . . . . . . . . . 815
S. B. Trickey In Memoriam: Joseph Callaway, 1931--1994 29
A. Solomatin and
V. Sahni Exchange Potentials at a Metal Surface 31
J. L. Whitten and
H. Yang Theoretical Studies of Surface Reactions
on Metals . . . . . . . . . . . . . . . 41
J. A. Alonso and
N. A. Cordero Exchange and Correlation in Density
Functional Theory . . . . . . . . . . . 49
E. I. Proynov and
E. Ruiz and
A. Vela and
D. R. Salahub Determining and Extending the Domain of
Exchange and Correlation Functionals . . 61
J. B. Krieger and
J. Chen and
Y. Li and
G. J. Iafrate Kohn--Sham Theory for Orbital Dependent
Exchange-Correlation Energy Functionals:
Application to the Calculation of
Ionization Potentials and Electron
Affinities . . . . . . . . . . . . . . . 79
A. Gorling and
M. Levy DFT Ionization Formulas and a DFT
Perturbation Theory for Exchange and
Correlation, Through Adiabatic
Connection . . . . . . . . . . . . . . . 93
M. Ho and
R. P. Sagar and
D. F. Weaver and
V. H. Smith, Jr. An Investigation of the Dependence of
Shannon Information Entropies and
Distances Measures on Molecular Geometry 109
D. H. Mosley and
B. Champagne and
J.-M. André Density Functional Study of the Static
Longitudinal Polarizability of Model
Polymeric Chains . . . . . . . . . . . . 117
H. Krakauer and
R. Yu and
C.-Z. Wang Ab Initio Linear Response Calculations
of Lattice Dynamics Using an LAPW Basis 131
N. H. March Density Functional Theory via Density
Matrices . . . . . . . . . . . . . . . . 137
S. A. Alexander State Decay in Finite and Infinite
Discrete Systems . . . . . . . . . . . . 145
S. P. Apell and
J. R. Sabin and
S. B. Trickey Prediction of Crystalline Properties
from Ultrathin Layered Systems: Energy
Deposition . . . . . . . . . . . . . . . 153
E. A. Nikitina and
T. A. Golubina and
A. I. Malkin and
V. S. Yushchenko and
V. D. Khavryuthcenko and
E. F. Sheka Computational Investigation of the
Influence of the Environment on
Mechanical Properties of Solids . . . . 161
A. O. E. Animalu and
R. M. Santilli Nonlocal Isotopic Representation of the
Cooper Pair in Superconductivity . . . . 175
Q. Jin and
C. Mei and
V. H. Smith, Jr. Comparison Study of the Electronic
Structure of High-$T_c$ Superconductors 189
J. C. Boettger Equation of State Calculations Using the
LCGTO-FF Method: Equilibrium Properties
of hcp Beryllium . . . . . . . . . . . . 197
A. Fazzio and
T. M. Schmidt Electronic Structure of Periodically
Si-d-Doped GaAs . . . . . . . . . . . . 203
S. Castillo and
E. Poulain and
V. Bertin and
A. Cruz Theoretical Studies of the Interaction
of PtSn Systems with H$_2$ . . . . . . . 207
R. Mota and
J. C. Cechin and
S. Canuto and
A. Fazzio Metal-Insulator Transition in
Fullerides: ${\rm K}_3{\rm C}_{60}$
versus ${\rm Na}_3{\rm C}_{60}$ . . . . 217
C. Pisani and
U. Birkenheuer Embedded-Cluster Approach to the Study
of Catalytic Reactions in Zeolite
Cavities . . . . . . . . . . . . . . . . 221
F. E. Harris and
A. G. Koures Critical Study of Plane-Wave
Density-Functional Methods for Extended
Systems . . . . . . . . . . . . . . . . 235
A. B. van Oosten and
R. Broer and
W. C. Nieuwpoort Heisenberg Exchange in La$_2$CuO$_4$ . . 241
J.-P. Malrieu and
B. Miguel and
A. Pelegatti Modified Coupled Cluster Amplitudes . . 245
M. Berrondo and
J. F. Rivas-Silva Stokes Shifts in Tl-Doped Alkali Halides 253
A. A. Broyles The Derivation of the Relativistic
Hamiltonian For Molecules . . . . . . . 257
V. G. Koures and
F. E. Harris Light Cone Hamiltonian in Quantum
Chemistry: Gaussian Basis Representation
for Quantum Electrodynamics . . . . . . 277
P. Bundgen and
G. H. Lushington and
F. Grein Configuration Interaction Study of
Relativistic Corrections to the Zeeman
Effect in Diatomic Molecules . . . . . . 283
M. J. Hagmann Efficient Numerical Methods for Solving
the Schrödinger Equation with a Potential
Varying Sinusoidally with Time . . . . . 289
A. Nagy Exact Ensemble Exchange Potentials for
Multiplets . . . . . . . . . . . . . . . 297
P. Czavinszky Comparison of Determinantal Inequalities
for Lower Bounds to ($1/r$) . . . . . . 303
S. Kotochigova and
I. Tupitsyn Electronic Structure of Molecules by the
Numerical Generalized-Valence-Bond Wave
Functions . . . . . . . . . . . . . . . 307
A. E. S. Olofson and
R. H. Squire Is ``$4n+2$'' a General Quantum
Electromagnetic Topological Invariant? 313
J. V. Ortiz Contour Integrals in Electron Propagator
Theory . . . . . . . . . . . . . . . . . 331
J. Morales and
V. Gaftoi and
J. Lopez-Bonilla and
J. J. Pena Improved Recursion Formulas for the
Calculation of Two-Center Central
Potential Integrals . . . . . . . . . . 339
R. Bleil and
S. Kais Charge Renormalization at the
Large-${D}$ Limit for Atoms and
Molecules . . . . . . . . . . . . . . . 349
D. Maurice and
M. Head-Gordon Configuration Interaction with Single
Substitutions for Excited States of
Open-Shell Molecules . . . . . . . . . . 361
L. Massa and
L. Huang and
J. Karle Quantum Crystallography and the Use of
Kernel Projector Matrices . . . . . . . 371
D. M. York A Generalized Formulation of
Electronegativity Equalization from
Density-Functional Theory . . . . . . . 385
R. M. Shroll and
W. D. Edwards Excited-State Gradients via CPHF
Equations . . . . . . . . . . . . . . . 395
L. Visscher and
K. G. Dyall and
T. J. Lee Kramers-Restricted Closed-Shell CCSD
Theory . . . . . . . . . . . . . . . . . 411
N. Ishikawa and
M. Head-Gordon Analytical Gradient of the CIS(D)
Perturbative Correction to
Single-Excitation Configuration
Interaction Excited States . . . . . . . 421
B. Champagne and
J. G. Fripiat and
D. H. Mosley and
J.-M. André On the Convergence of the Exchange-like
Sums in the Random Phase Approximation
Applied to Stereoregular Polymers . . . 429
J. Gauss and
K. Ruud On the Convergence of MBPT and cc
Nuclear Magnetic Shielding Constants of
BH Towards the Full CI Limit . . . . . . 437
J. A. Tossell Using NMR Shielding Calculations to Help
Determine Local and Midrange Order in
Amorphous Materials . . . . . . . . . . 443
P. J. Bruna and
R. C. Mawhinney and
F. Grein Stability of BN and Its Ions, from
BN$_3^+$ to BN$_2^-$. An Ab Initio
MRD-CI Study . . . . . . . . . . . . . . 455
R. Cammi and
J. Tomasi Nonequilibrium Solvation Theory for the
Polarizable Continuum Model: A New
Formulation at the SCF Level with
Application to the Case of the
Frequency-Dependent Linear Electric
Response Function . . . . . . . . . . . 465
D. E. Bernholdt and
E. Apra and
H. A. Fruchtl and
M. F. Guest and
R. J. Harrison and
R. A. Kendall and
R. A. Kutteh and
X. Long and
J. B. Nicholas and
J. A. Nichols and
H. L. Taylor and
A. T. Wong and
G. I. Fann and
R. J. Littlefield and
J. Nieplocha Parallel Computational Chemistry Made
Easier: The Development of NWChem . . . 475
T. L. Windus and
J. A. Pople Pinnacle: An Approach Toward Object
Oriented Quantum Chemistry . . . . . . . 485
C. Adant and
M. Dupuis and
J. L. Brédas Ab Initio Study of the Nonlinear Optical
Properties of Urea: Electron Correlation
and Dispersion Effect . . . . . . . . . 497
S-L Lee and
K-C Yang and
J-H Sheu and
Y.-J. Lu Theoretical Studies of the Molecular
Second-Order Hyperpolarizabilities of
Polycyclic Aromatics . . . . . . . . . . 509
P. Th. van Duijnen and
A. H. de Vries Utopia Dielectrica . . . . . . . . . . . 523
C. S. Bahn and
C. J. Lauderdale and
R. T. Carlin A Theoretical Study of Lithium Ion and
Aromatic Organic Cation Graphite
Intercalates . . . . . . . . . . . . . . 533
N. I. Medvedeva and
V. A. Gubanov and
D. L. Novikov and
B. M. Klein Oxygen Defects Ordering in
d-Bi$_2$O$_3$: LMTO-ASA and FPLMTO
Calculations . . . . . . . . . . . . . . 541
S. Castillo and
A. Cruz and
A. Cuan and
A. Ramirez-Solis and
E. Poulain and
G. Del Angel Theoretical Study of the Rhodium Dimer
Interaction with the Hydrogen Molecule 549
M. Probst The Interaction Between Nitrate Anion
and the Cations Li$^+$, Mg$_2^+$, and
Ca$_2^+$: Frequencies and Binding Sites 559
T. Kar and
S. Scheiner Proton Transfer in ${\rm H}_5{\rm
O}_2^+$ and ${\rm H}_3{\rm O_2}^-$ with
an External Restraining Force . . . . . 567
M. R. Manaa The Fragmentation of SH(A$_2$S+): Ab
Initio Calculations of Spin-Orbit and
Coriolis Interactions . . . . . . . . . 577
M. Flock Intramolecular Hydrogen Bonding of
$d$-Hydroxypentanoic Acid . . . . . . . 585
P. O'Leary and
J. R. Thomas and
H. F. Schaefer, III and
B. J. Duke and
B. O'Leary A Study of the Silagermylyne (SiGeH$_2$)
Molecule: A New Monobridged Structure 593
E. A. Boudreaux and
E. Baxter SC-MEH-MO Calculations on Lanthanide
Systems. II. (Sm(Cp*)$^+$),
Sm(Cp*)$^{2+}$, and the
[Sm(Cp*)]$^{8+}_4$ Tetrameter . . . . . 605
F. Dijkstra and
W. A. de Jong and
W. C. Nieuwpoort Electron Correlation Effects on the
f6-Manifold of the (Eu$^{3+}$) Impurity
in Ba$_2$GdNbO$_6$ . . . . . . . . . . . 609
H.-P. Cheng and
R. N. Barnett and
U. Landman Quantum Mechanical Simulations of Water
and Ammonia Molecules and Their Clusters 615
J. M. Seminario and
M. C. Concha and
P. Politzer Molecular Dynamics Simulation of Liquid
Nitromethane Shocked to 143 kbar . . . . 621
S. A. Alexander and
R. L. Coldwell and
R. E. Hoffmeyer and
A. J. Thakkar High-Energy Electron and X-ray
Scattering from H$_2$ Using Monte Carlo
Techniques . . . . . . . . . . . . . . . 627
I. Martin and
P. Campo and
C. Lavin Electronic Transitions in the Rydberg
Radical H$_3$O . . . . . . . . . . . . . 631
C. O. da Silva and
E. C. da Silva and
M. A. C. Nascimento Theoretical Description of the Low-Lying
Valance States of the MgC Molecule . . . 639
B. A. Hess, Jr. and
L. Smentek Calculated Infrared Spectra of Unstable
Organic Molecules and Reactive
Intermediates . . . . . . . . . . . . . 647
L. Ojamae and
I. Shavitt and
S. J. Singer Potential Energy Surfaces and
Vibrational Spectra of H$_5$O$^{2+}$ and
Larger Hydrated Proton Complexes . . . . 657
Y. Ishikawa and
R. C. Binning, Jr. and
H. Sekino Stable Structures of Na(H$_2$O)$_n$ $(n
= 1 \ldots{} 3)$ Clusters by Ab Initio
Simulated Annealing . . . . . . . . . . 669
D. Fuks and
S. Dorfman and
G. Davidov Nonempirical Effective Potential
Approach in Consistent Thermodynamics of
Solid and Liquid Tungsten . . . . . . . 675
A. Beltran and
J. A. Igualada and
R. Llusar and
J. Andres MgAl$_2$O$_4$ Spinel Crystal Structure
An Ab Initio Perturbed Ion Study . . . . 685
M. Cossi and
J. Tomasi and
R. Cammi Analytical Expressions of the Free
Energy Derivatives for Molecules in
Solution. Application to the Geometry
Optimization . . . . . . . . . . . . . . 695
A. E. S. Green and
H. Xue Kinetic Modeling of Spectra of Flames
with Suppressants . . . . . . . . . . . 703
N. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . 1
G. Bergson The Chairman's Introductory Remark . . . 3
T. Levitina and
E. J. Brandas Partial Waves in the Nonspherical Case 5
H. Kawabe and
H. Nagao and
K. Nishikawa Path Integral Monte Carlo Method for Ab
Initio Calculation . . . . . . . . . . . 11
M. J. Hagmann Efficient Numerical Method for Finding
the Initial Response of Quantum
Processes to Changes in the Potential 19
V. J. Zakrzewski and
O. Dolgounitcheva and
J. V. Ortiz Direct Algorithm for the Random-Phase
Approximation . . . . . . . . . . . . . 29
L. Rincon Computation of Curve-Crossing Diagrams
by Approximate Valence Bond Method . . . 37
H. W. Jones and
J. L. Jain Evaluation of the Alpha-Function for
Large Parameter Values . . . . . . . . . 45
H. Nagao and
K. Kodama and
Y. Shigeta and
N. Nishikawa and
H. Kawabe and
M. Nakano and
K. Yamaguchi Nonadiabatic Treatment of Molecular
Systems by the Wavepackets Method . . . 49
J. M. Seminario Calculation of Intramolecular Force
Fields from Second-Derivative Tensors 59
W. H. Adams Intermolecular Perturbation Theory:
Renormalized Interaction Energies . . . 67
H. Nagao and
M. Nakano and
S. Yamanaka and
S. Yamada and
D. Yamaki and
I. Shigemoto and
S. Kiribayashi and
K. Yamaguchi and
Y. Shigeta Many-Electron-Wavepackets Method . . . . 79
M. Nagaoka Stochastic Path-Integral Method for
Chemical Reaction Dynamics: Application
to the Full $3$D H$_3$ System . . . . . 91
V. G. Koures and
F. E. Harris Sinc Collocation in Quantum Chemistry:
Solving the Planar Coulomb Schrödinger
Equation . . . . . . . . . . . . . . . . 99
S. Ten-No and
S. Iwata On Approximating Electron Repulsion
Integrals with Linear Combination of
Atomic-Electron Distributions . . . . . 107
W. Wenzel and
M. M. Steiner and
K. G. Wilson Multireference Basis-Set Reduction . . . 113
A. Broo Basis Set and Correlation Effects on
Geometry of Octahedral Second-Row
Transition-Metal Complexes . . . . . . . 119
J. C. Boettger Gaussian Fitting Function Basis Sets for
Crystalline Silicon: Bond-Centered
$s$-Type vs. Site-Centered $f$-Type . . 133
J. M. Seminario and
P. Politzer and
H. J. Soscun-M. and
A. G. Zacarias Reaction Energetics of Tetrahedrane and
Other Hydrocarbons: Ab Initio and
Density Functional Treatments . . . . . 139
P. Ziesche Attempts Toward a Pair Density
Functional Theory . . . . . . . . . . . 149
O. V. Gritsenko and
R. Van Leeuwen and
E. J. Baerends On the Optimal Mixing of the Exchange
Energy and the Electron-Electron
Interaction Part of the
Exchange-Correlation Energy . . . . . . 163
L. Schulz and
H. Chojnacki Resemblance Analysis of Molecular
Systems on the Grounds of DFT-Evaluated
Parameters. Platinum Complexes and Their
Anticancer Activity . . . . . . . . . . 173
M. Petersilka and
E. K. U. Gross Spin-Multiplet Energies from
Time-Dependent Density Functional Theory 181
S. Ivanov Simple Modification of the
Lee--Yang--Parr Correlation Functional
to Satisfy Exact Nonuniform Scaling
Requirements . . . . . . . . . . . . . . 191
H. Boegel and
S. Tobisch DFT Calculations of Alternative
Structures in the Allyl-Nickel Catalyzed
Polymerization of Butadiene . . . . . . 197
A. Zacarias and
M. Castro Density Functional Study of Fe$_2$-N$_2$ 207
R. M. Sosa and
P. Gardiol Electronic Structure and Properties of
MCO and M$_5$CO Carbonyls (M = Fe, Ni,
Cu) by Density Functional Methods . . . 217
O. Heinonen and
M. I. Lubin and
M. D. Johnson Ensemble Density Functional Theory for
Inhomogeneous Fractional Quantum Hall
Systems . . . . . . . . . . . . . . . . 231
A. G. Eguiluz Linear Response and Quasiparticle
Calculations as Probes of the Kohn--Sham
Eigenvalues in Metals . . . . . . . . . 245
H. F. M. DaCosta and
D. A. Micha and
K. Runge Intensity and Polarization of Light
Emitted in Slow Ion-Atom Collisions . . 257
H. Guo and
L. Liu Hybrid Quantum/Classical Studies of
Photodissociation and Recombination of
I$_2$(A) in Rare Gas Matrices: A Linear
Chain Model . . . . . . . . . . . . . . 267
I. Flamant and
J. G. Fripiat and
J. Delhalle Fourier Space for Accurate Ab Initio RHF
Band Structure Calculations on Chainlike
Systems . . . . . . . . . . . . . . . . 275
G. P. Das and
A. T. Yeates and
D. S. Dudis Iodine-Doped Transpolyacetylene . . . . 287
M. Deleuze and
J. Delhalle Theoretical Study of the X-ray
Photoionization Spectra of
Polycycloalkanes . . . . . . . . . . . . 293
G. A. Arteca Molecular Shape Transitions in Grafted
Polymers Under Geometrical Confinement 303
L. G. Gorb and
J.-L. Rivail and
V. Thery and
D. Rinaldi Modification of the Local
Self-Consistent Field Method for
Modeling Surface Reactivity of Covalent
Solids . . . . . . . . . . . . . . . . . 313
A. Vieira and
C. Fiolhais and
M. Brajczewska and
J. P. Perdew Self-Expansion and Compression of
Charged Clusters of Stabilized Jellium 325
N. H. March and
A. M. L. Nip and
J. A. Tuszynski Free Energy in Relation to Order
Parameter in Magnets and Pyroelectrics 337
A. T. Lino and
E. K. Takahashi and
L. M. R. Scolfaro and
J. R. Leite Behavior of Carriers in $d$-Doped
Quantum Wells Under In-Plane Magnetic
Fields . . . . . . . . . . . . . . . . . 347
S.-L. Lee and
M.-L. Sun and
Z. Slanina Computational Studies of Less Common
Fullerene-Related Species . . . . . . . 355
J.-M. Yan and
C.-B. Zhu and
Z.-J. Xu Investigation on the Interaction and the
Rotation of ${\rm C}_{60}$ in
Alkali-Doped Complexes AxA'3 --- x${\rm
C}_{60}$ ($X = 1, 2, 3$; A, A' = Alkali) 365
K. K. Stavrev and
T. Tamm and
M. C. Zerner Comparison of Theoretical Models of
Solvation . . . . . . . . . . . . . . . 373
R. A. McGill and
J. K. Rice and
A. P. Baronavski and
J. C. Owrutsky and
A. H. Lowrey and
K. K. Stavrev and
T. Tamm and
M. C. Zerner Using Theoretical Descriptors to Model
Solvent Effects in the Isomerization of
cis-Stilbene . . . . . . . . . . . . . . 383
H. Watanabe and
S. Iwata Does the Proton-Transfer Reaction Take
Place in the Ground State of
Phenol-(H$_2$O)$_4$ Clusters? . . . . . 395
T. N. Truong and
U. N. Nguyen and
E. V. Stefanovich Generalized Conductor-like Screening
Model (GCOSMO) for Solvation: An
Assessment of Its Accuracy and
Applicability . . . . . . . . . . . . . 403
W. Tong and
R. C. Morrison and
O. W. Day, Jr. Analysis of Chemical Bonding in ${\rm
C}_2$ Using Dyson Orbitals . . . . . . . 411
R. J. Doerksen and
A. J. Thakkar Polarizabilities of Heteroaromatic
Molecules: Azines Revisited . . . . . . 421
L. Zhang and
P. Winkler Negative Hydrogen and Helium in a
Variety of Debye Plasmas . . . . . . . . 431
B. J. Costa Cabral Condensed-Phase Effects on the
Conformational Equilibrium of Ethylene
Glycol . . . . . . . . . . . . . . . . . 439
F. Grein and
M. R. J. Hachey The $\pi, \pi^*$ state in formaldehyde
and thioformaldehyde . . . . . . . . . . 449
E. A. Boudreaux SCMEH-MO Calculations on Lanthanide
Systems. III. Ln(CO)$_6$, Ln(OC)$_6$ (Ln
= Nd, Sm) . . . . . . . . . . . . . . . 461
G. H. Lushington and
F. Grein The Electronic $g$-Tensor of MgF: A
Comparison of ROHF and MRD-CI Level
Results . . . . . . . . . . . . . . . . 467
S. Chelkowski and
A. D. Bandrauk Wave-Function Splitting Technique for
Calculating Above-Threshold Ionization
Electron Spectra . . . . . . . . . . . . 473
L. Huang and
L. Massa and
J. Karle Kernel Projector Matrices for
Leu$^1$-Zervamicin . . . . . . . . . . . 479
H. Koizumi and
Y. Fukumoto Fission of Metal Clusters: A Comparison
of Jellium Model Calculations and Shell
Correction Method Calculations . . . . . 489
C. Chen and
K.-C. Sun Comparisons of the Theoretical
Calculation of Nitrogen Clusters by
Semiempirical MO Method . . . . . . . . 497
A. M. Elabsy and
P. Csavinszky Combined Effect of the Screening of a
Donor Ion and the Conduction Band Non
(??)arabolicity on the Binding Energy of
a Donor at the Center of a Spherical . . 507
J. Linderberg Correlation and Propagation in Time . . 7
A. Diz and
Y. Öhrn Electron-Nuclear Dynamics of Molecular
Systems . . . . . . . . . . . . . . . . 11
V. G. Zakrzewski and
J. V. Ortiz Semidirect Algorithms in Electron
Propagator Calculations . . . . . . . . 23
M. N. Medikeri and
M. K. Mishra Treatment of Molecular Resonances Using
the Bi-Orthogonal Dilated Electron
Propagator with Application to the
$^2\Pi_g$ Shape Resonance in e-N$_2$
Scattering . . . . . . . . . . . . . . . 29--37
J. E. Perez and
H. H. Cuenya and
R. H. Contreras and
F. S. Ortiz Evaluation of Integrals Appearing in the
Hylleraas CI Method by Expanding $1/r_y$
in Terms of a Complete Basis Set . . . . 39
H. F. M. Da Costa and
D. A. Micha Self-Consistent Coupling of Atomic
Orbitals to a Moving Charge . . . . . . 49
T.-F. Jiang and
J.-M. Yuan Aspects Related to Quantum Studies of
Multiphoton Excitation and Dissociation
of Diatomic Molecules . . . . . . . . . 65
R. K. Nesbet Electron Scattering Mechanisms in Giant
Magnetoresistance Computed by the LACO
Full-Potential Method . . . . . . . . . 77
A. Lagana and
O. Gervasi and
R. Baraglia and
D. Laforenza From Parallel to Distributed Computing
for Reactive Scattering Calculations . . 85
H. Zhan and
Y. Zhang and
P. Winkler The Calculation of Feshbach Resonances
Using Coupled Propagator Equations . . . 103
O. Atabek Isotope Effects in Laser-Induced
Multiphoton Molecular Dynamics . . . . . 113
C. T. White and
S. B. Sinnott and
J. W. Mintmire and
D. W. Brenner Chemistry and Phase Transitions from
Hypervelocity Impacts . . . . . . . . . 129
U. Taneri and
J. Paldus Evaluation of Group Theoretical
Characteristics Using the Symbolic
Manipulation Language MAPLE . . . . . . 139--154
R. F. Bishop and
Y. Xian The Coupled Cluster Theory of Quantum
Lattice Systems . . . . . . . . . . . . 155
J. Broeckhove and
B. Feyen and
P. Van Leuven Influence of Rotation on Multiphoton
Processes in HF . . . . . . . . . . . . 173
M. T. Benson and
T. R. Cundari and
Y. Li and
L. A. Strohecker Effective Core Potential Study of
Multiply Bonded Transition Metal
Complexes of the Heavier Main Group
Elements . . . . . . . . . . . . . . . . 181
J. D. Watts and
R. J. Bartlett Coupled-Cluster Singles, Doubles, and
Triples Calculations with Hartree--Fock
and Brueckner Orbital Reference
Determinants: A Comparative Study . . . 195
E. Eliav and
U. Kaldor and
Y. Ishikawa Relativistic Coupled Cluster Theory
Based on the No-Pair
Dirac--Coulomb--Breit Hamiltonian:
Relativistic Pair Correlation Energies
of the Xe Atom . . . . . . . . . . . . . 205
M. Ho and
H. Schmider and
K. E. Edgecombe and
V. H. Smith Topological Analysis of Valence Electron
Charge Distributions from Semiempirical
and Ab Initio Methods . . . . . . . . . 215
P. Csavinszky Convergence of a Sequence of Lower
Bounds for $<1/r>$ for the Noble Gas,
Alkali, and Alkaline Earth Atoms . . . . 227
A. Cedillo A New Representation for Ground States
and Its Legendre Transforms . . . . . . 231
M. A. Nuñez and
G. B. Izquierdo New Approximation to the Bound States of
Schrödinger Operators with Coulomb
Interaction . . . . . . . . . . . . . . 241
D. Schuch On a Form of Nonlinear Dissipative Wave
Mechanics Valid in Position- and
Momentum-Space . . . . . . . . . . . . . 251
A. Palma and
L. Sandoval and
M. Martin Franck--Condon Factors and Squeezed
States . . . . . . . . . . . . . . . . . 261
S. Canuto Extreme Electron Correlation Effects on
the Electric Properties of Atomic Anions 265
M. J. Hagmann Effects of the Finite Duration of
Quantum Tunneling in Laser-Assisted
Scanning Tunneling Microscopy . . . . . 271
J. A. Nobel and
J. R. Sabin and
S. B. Trickey Theoretical Ion Implantation Profiles
for Low Energy Protons under Channeling
Conditions . . . . . . . . . . . . . . . 283
J. Z. Wu and
S. B. Trickey and
J. R. Sabin and
J. Nobel Energy Depositions of Protons in
Allotropic Carbon Ultrathin Films . . . 299
R. C. Morrison and
C. M. Dixon and
J. R. Mizell Examination of the Limits of Accuracy of
the Extended Koopmans' Theorem
Ionization Potentials into Excited
States of Ions of LiH, He$_2$, and
Li$_2$ . . . . . . . . . . . . . . . . . 309
A. Rauk and
T. B. Freedman Chiroptical Techniques and Their
Relationship to Biological Molecules,
Big or Small . . . . . . . . . . . . . . 315
G. H. F. Diercksen and
M. Karelson and
T. Tamm and
M. C. Zerner Multicavity SCRF Calculation of Ion
Hydration Energies . . . . . . . . . . . 339
K. N. Kirschner and
G. C. Shields Quantum-Mechanical Investigation of
Large Water Clusters . . . . . . . . . . 349
R. Bicca de Alencastro and
J. D. Da Motta Neto and
M. C. Zerner Solvent Effects on the Electronic
Spectrum of Reichardt's Dye . . . . . . 361
Tadeusz Pluta and
Jozef Noga and
Rodney J. Bartlett Determination of Higher Electric
Polarizability Tensors from Unrelaxed
Coupled Cluster Density Matrix
Calculations of Electric Multipole
Moments . . . . . . . . . . . . . . . . 379--393
P. N. Prasad and
S. P. Karna Nonlinear Optical Effects in Molecules
and Polymers: Issues and Opportunities 395
Z. H. Levine Calculation of Optical Second-Harmonic
Susceptibilities and Optical Activity
for Crystals . . . . . . . . . . . . . . 411
N. H. March The Relation between Magnetism and
Electronic Transport Properties in
Strongly Correlated Electron Liquids,
Including High ${T}_c$ Materials . . . . 421
G. A. Arteca Complexity of Entanglements and Degree
of Folding in Branched Polymers with
Excluded-Volume Interaction . . . . . . 433
D. H. Mosley and
J. G. Fripiat and
B. Champagne and
J.-M André Ab Initio Investigation of the Static
Polarizability of Planar and Twisted
Infinite Polythiophene Chains . . . . . 451
I. Flamant and
D. H. Mosley and
M. Deleuze and
J.-M. André Dependence of the Electronic Structure
on the Chain Geometry in Stereoregular
Polypropylene: An Exploratory
Theoretical Study . . . . . . . . . . . 469
M. Loegdlund and
J. L. Brédas Semiempirical Studies of the Interaction
between Metals and --- Conjugated
Polymers: Sodium on Diphenylpolyenes and
Aluminum on Poly(p-phenylenevinylene)
and Derivatives . . . . . . . . . . . . 481
D. J. Klein and
X. Liu Elemental Carbon Isomerism . . . . . . . 501
N. Trinajsti\'c and
Z. Mihali\'c and
F. E. Harris A Note on the Number of Spanning Trees
in Buckminsterfullerene . . . . . . . . 525
T. Ikegami and
S. Iwata Theoretical Study on the Non-Adiabatic
Photodissociation Process of Argon
Cluster Ions Ar0+7 . . . . . . . . . . . 529
V. Keshari and
Y. Ishikawa First-Principles Monte Carlo Simulated
Annealing Study of the Structures and
Properties of Hydrogenated Lithium
Clusters . . . . . . . . . . . . . . . . 541
M. Probst On the Interaction of Cyanate and
Thiocyanate Anions with Li0$^+$ and
Mg0$_2$0$^+$ . . . . . . . . . . . . . . 553
E. A. Boudreaux and
E. Baxter SC-MEH-MO Calculations on Lanthanide
Systems. I. Sm(Cp0*)$_2$,
bis(Pentamethyl-Cyclopentaldienyl)Sm(II) 565
P. Piquini and
S. Canuto and
A. Fazzio Structural and Electronic Studies of
Ga$_3$As$_3$, Ga$_4$As$_3$, and
Ga$_3$As$_4$ . . . . . . . . . . . . . . 571
D. H. Magers and
R. B. Hood and
J. Leszczynski Diborane, Dialane, and Digallane:
Accurate Geometries and Vibrational
Frequencies . . . . . . . . . . . . . . 579
O. D. Haeberlen and
S.-C. Chung and
N. Roesch Relativistic Density-Functional Studies
of Naked and Ligated Gold Clusters . . . 595
J. Theilhaber Dynamics of Metallic and Molecular
Hydrogen through Density-Functional
Simulations . . . . . . . . . . . . . . 611
A. D. Becke Thermochemical Tests of a Kinetic-Energy
Dependent Exchange-Correlation
Approximation . . . . . . . . . . . . . 625
M. Causa and
A. Zupan Density-Functional LCAO Calculations for
Solids: Comparison between Hartree--Fock
and Kohn--Sham Structural Properties . . 633
S. Sirois and
M. Castro and
D. R. Salahub A Density Functional Study of the
Interaction of CO$_2$ with a Pd Atom . . 645
J. M. Seminario A Study of Small Systems Containing H
and O Atoms Using Nonlocal Functionals:
Comparisons with Ab Initio and
Experiment . . . . . . . . . . . . . . . 655
L. M. R. Scolfaro and
D. Beliaev and
J. R. Leite and
A. T. Lino Electronic Properties of Multiple
Delta-Doped Layers in Silicon and GaAs 667
J. C. Boettger and
U. Birkenheuer and
N. Roesch and
S. B. Trickey Quantum Size Effects in Hexagonal
Aluminum Films . . . . . . . . . . . . . 675
C. Mei and
V. H. Smith On the Role of Doping in High-$T_c$
Superconductors . . . . . . . . . . . . 687