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Frederik J. Belinfante Density matrix formulation of quantum
theory and its physical interpretation 1--24
M. D. Girardeau Second quantization for composite
particles, reactive collisions, and
unstable particles . . . . . . . . . . . 25--35
E. Recami Explaining the ``large numbers'' via a
unified (classical) theory of strong and
gravitational interactions . . . . . . . 37--40
R. Jackiw Time-dependent variational principle in
quantum field theory . . . . . . . . . . 41--46
A. A. Broyles Coordinate measurements and operators 47--74
M. Fusco-Girard and
F. Mancini and
M. Marinaro Quantum-field theory and electrodynamics
of superconducting systems . . . . . . . 75--82
P. Jasselette Interventions in the panel discussion on
measurement process and interpretation
of quantum mechanics . . . . . . . . . . 83--84
Yutze Chow Fiber bundles, sheaf theory, and
generalization of differentiable
manifolds in physics . . . . . . . . . . 85--97
K. Ingólfsson Notes on asymptotic series by
H$^0$-strictly singular perturbations 99--106
Gérard G. Emch Irreversibility, decay, and asymptotic
dynamics . . . . . . . . . . . . . . . . 107--120
H. S. Green Semigroups and the density matrix
formulation of quantum mechanics . . . . 121--132
Geoffrey Hunter Nodeless wave function quantum theory 133--137
Francis R. Halpern Classical limit of a nonseparable
problem with exchange: Comparison of
classical and quantum mechanics . . . . 139--143
Pierre Claverie Some remarks concerning the simulation
of stochastic processes on digital
computers . . . . . . . . . . . . . . . 145--148
Osvaldo Goscinski Book Review: \booktitleExcited states in
quantum chemistry. Edited by Cleantes
Nicolaides and D. R. Beck. D. Reidel
Publishing Co., Dordrecht, 1979. 576 pp.
Price: \$59.00} . . . . . . . . . . . . 149--149
Anonymous ACS symposium . . . . . . . . . . . . . 151--151
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
C. Duprez-Quesnoit and
J. Tillieu Definition of invariant molecular
tensors in an origin change. I. General
formalism . . . . . . . . . . . . . . . 155--167
C. Duprez-Quesnoit Definition of invariant molecular
tensors in an origin change. II.
Refraction and Faraday effect . . . . . 169--179
A. Macías and
A. Riera Use of molecular properties in the
one-dimensional model of nonadiabatic
transitions . . . . . . . . . . . . . . 181--194
Ivan Huba\vc Comments on the
exclusion-principle-violating diagrams
cancellation in correlations energy
calculation by many-body
Rayleigh--Schrödinger perturbation theory 195--209
J. Douady and
V. Barone and
Y. Ellinger and
R. Subra Perturbative configuration interaction
using localized orbitals in the INDO
hypothesis. I. Theory and applications
to energetical problems . . . . . . . . 211--233
J. Fabian and
A. Mehlhorn and
F. Fratev Approaches for interpreting $\pi$
electronic states and $\pi$ electronic
transitions . . . . . . . . . . . . . . 235--253
I. Gyemant and
Zs. Varga and
M. G. Benedict Resonances in the elastic
electron-SF$_6$ molecule scattering . . 255--263
V. I. Ananchenkov and
V. B. Leontyev Realization of the elementary biological
function as a localized electron
subsystem interaction process . . . . . 265--272
V. A. Kovarskii and
I. A. Chaikovskii and
E. A. Popov Electron mechanism of nonequilibrium
molecular vibration excitation in
biological systems . . . . . . . . . . . 273--283
M. V. Basilevsky and
A. G. Shamov Modification of the NDO model in
semiempirical MO theory . . . . . . . . 285--292
M. Geller and
B. Lesyng and
A. Pohorille Energy of planar autoassociation of
xanthine and spatial structure of
poly(riboxanthylic acid) . . . . . . . . 293--298
N. M. Vitkovskaya and
V. B. Mantsivoda and
T. E. Moskovskaya and
M. G. Voronkov Quantum-chemical investigation of the
silicon and carbon coordination bond in
their isostructural compounds . . . . . 299--305
V. I. Danilov and
V. I. Pechenaya and
N. V. Zheltovsky Electronic absorption and emission
spectra of nucleic acids and their
components: Some questions of theory and
experiment . . . . . . . . . . . . . . . 307--320
I. A. Il'Icheva and
V. G. Tumanyan and
A. E. Kister and
V. G. Dashevsky Conformational studies of double-helical
polynucleotides by the method of
pair-wise potential functions . . . . . 321--326
V. V. Rossikhin and
E. O. Voronkov and
Yu. A. Kruglyak Determination of potential-energy
surface of molecules in an applied field
on the basis of virial relations . . . . 327--338
B. I. Sukhorukov and
I. Ya. Gukovsky and
A. I. Petrov and
A. S. Gukovskaya and
A. A. Mayevsky and
N. M. Gusenkova Interactions and self-organization of
nucleic bases, nucleotides, and
polynucleotides into ordered structures.
Effect of ionization and solvent salt
composition . . . . . . . . . . . . . . 339--359
A. A. Yasnikov and
N. V. Volkova and
N. P. Kanivets and
L. S. Mushketik and
L. I. Vasilenok and
V. P. Kukhar' and
A. F. Pavlenko Hydrophobic ``pocket'' on
photosynthesizing membrane near
photosystem II . . . . . . . . . . . . . 361--366
B. F. Minaev Intensities of spin-forbidden
transitions in molecular oxygen and
selective heavy-atom effects . . . . . . 367--374
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
E. Clementi and
W. Ko\los and
G. C. Lie and
G. Ranghino Nonadditivity of interaction in water
trimers . . . . . . . . . . . . . . . . 377--398
M. V. Basilevsky and
N. N. Weinberg On the validity range of the qualitative
theory of chemical reactivity . . . . . 399--413
G. T. Klimko and
M. M. Mestechkin and
G. E. Whyman Fock coordinate function method for
separation of spin variables in
transition density matrices . . . . . . 415--428
W. Ko\los and
G. Ranghino and
E. Clementi and
O. Novaro Interaction of methane molecules . . . . 429--448
Esper Dalgaard Variation principle for the time
dependence of density operators and its
relation to linear decoupling procedures
for propagators . . . . . . . . . . . . 449--458
Adelsindo Liberato De Brito and
Tomas P. Eggarter Two useful identities involving
spherical harmonics . . . . . . . . . . 459--465
Bernard J. Ransil How good is good agreement: Evaluating
the reliability of quantum-mechanically
calculated observables . . . . . . . . . 467--478
Carl E. Waltz and
Hae-Won Kim and
Hendrik F. Hameka Calculation of molecular electric
polarizabilities and dipole moments.
III. BH molecule . . . . . . . . . . . . 479--483
Björn O. Roos and
Per E. M. Siegbahn A direct CI method with a
multiconfigurational reference state . . 485--500
C. Pisani and
R. Dovesi Exact-exchange Hartree--Fock
calculations for periodic systems. I.
Illustration of the method . . . . . . . 501--516
R. Dovesi and
C. Pisani and
C. Roetti Exact-exchange Hartree--Fock
calculations for periodic systems. II.
Results for graphite and hexagonal boron
nitride . . . . . . . . . . . . . . . . 517--529
F. Smet and
J. Tillieu and
Et. A. Van Groenendael Equations de Hartree--Fock dependant du
temps . . . . . . . . . . . . . . . . . 531--547
Milan Randi\'c Resonance energy of very large benzenoid
hydrocarbons . . . . . . . . . . . . . . 549--586
A. B. Rubin and
A. A. Kononenko and
P. S. Venediktov and
Galina P. Borisevitch and
P. P. Knox and
E. P. Lukashev Polarization effects in photosynthetic
membranes . . . . . . . . . . . . . . . 587--593
Olle Mårtensson Book Review: \booktitleDielectric and
electronic properties of biological
materials. R. Pethig. John Wiley & Sons,
New York, 1979. 376 pp. Price: \$15.00
(cloth)} . . . . . . . . . . . . . . . . 595--595
Anonymous Books Received . . . . . . . . . . . . . 596--596
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Philip George and
Mendel Trachtman and
Charles W. Bock $\pi$-Orbital electron--energy
contributions to chemical reaction
heats, I. Reactions involving only
linear molecules containing up to three
first--row atoms . . . . . . . . . . . . 599--608
Francisco M. Fernández and
Eduardo A. Castro Further analysis of the iterative
hypervirial-scaling method . . . . . . . 609--618
Fat D. Ho and
Frank C. Sanders Study of pair correlation in
three-electron atoms . . . . . . . . . . 619--629
Marten J. Ten Hoor Notes on hydrogenic Gaussian lobe
functions . . . . . . . . . . . . . . . 631--642
F. N. Yousif and
G. C. Shukla Second-order dispersion energy between
interacting hydrogen pairs by using the
Borel integral . . . . . . . . . . . . . 643--650
P. Th. van Duijnen and
B. Th. Thole and
Ria Broer and
W. C. Nieuwpoort Active-site $\alpha$-helix in papain and
the stability of the ion pair
RS$^-$\dottedbondImH$^+$. Ab initio
molecular orbital study . . . . . . . . 651--671
S. I. Easa and
G. C. Shukla Dynamic multipole polarizabilities of
atomic systems . . . . . . . . . . . . . 673--678
A. V. Zaitsevskii and
A. V. Nemukhin and
N. F. Stepanov Possible generalization of the optimized
diatomics-in molecules theory: Further
studies of the diatomic state mixing
parameter adjustment . . . . . . . . . . 679--687
John E. Harriman Use of the Hiller--Sucher--Feinberg
identity for spin-density calculations 689--695
T. Bulski and
S. Olszewski and
A. Wierzbicki Density of non-Bloch electron states in
perfect cubic crystals . . . . . . . . . 697--718
S. Larsson and
P. Corrêa de Mello and
M. Hehenberger Ab initio calculation of ESCA satellite
intensities for a copper--chlorine
complex . . . . . . . . . . . . . . . . 719--724
R. Carbó and
Ll. Domingo and
J. Gregori SCF Theory of multiplet states . . . . . 725--736
P. Csavinszky and
C. E. Tarr and
F. Vosman Variational principle for obtaining
approximate analytical solutions of the
temperature-perturbed Thomas--Fermi
equation for compressed atoms . . . . . 737--745
Ante Graovac and
Kre\vsimir Kova\vcevi\'c and
Zvonimir B. Maksi and
Ahmet Veseli Slater-orbital molecular integrals by
numerical Fourier-transform methods. II.
Four-center integrals over is orbitals 747--757
Ian L. Cooper and
Christopher N. M. Pounder Electron correlation effects in SCF + CI
wave functions---Fermi and Coulomb
correlation holes in HCN . . . . . . . . 759--774
W. Ko\los and
G. Corongiu and
E. Clementi Theoretical study of some van der Waals
molecules . . . . . . . . . . . . . . . 775--798
I. Adawi Behavior of the electron density near an
impurity . . . . . . . . . . . . . . . . 799--801
A. V. Borodavkin and
V. O. Chekhov and
Yu. S. Dolin and
Yu. V. Morozov and
F. A. Savin and
E. I. Budowsky and
D. Yu. Yakovlev Absorption UV spectroscopy and
electronic structure of ionic and
tautomeric forms of hydroxy and methoxy
derivatives of cytosine and adenine, and
of some 5-substituted analogs of
pyrimidines . . . . . . . . . . . . . . 803--811
O. F. Polivtsev and
V. D. Osika and
D. Ya. Tsvankin Investigation of tertiary structure of a
series of DNA compact forms by the
small-angle X-ray scattering method . . 813--817
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
P. G. Abdul-Ahad and
T. Blair and
G. A. Webb Quantitative structure--activity study
of some enzyme-inhibitory quinazolines 821--831
M. S. Yusaf and
G. P. Lawes and
N. H. March Asymptotic forms of atomic scattering
factors and momentum densities . . . . . 833--844
D. Bonchev and
Ov. Mekenyan and
N. Trinajsti\'c Topological characterization of cyclic
structures . . . . . . . . . . . . . . . 845--893
Keith McDowell Incomplete basis set problem. IV.
Perturbative corrections to pair
energies . . . . . . . . . . . . . . . . 895--905
Shobha Bhargava and
N. K. Ray Floating spherical Gaussian orbital
model study of some hydrogen-bridged
systems: LiBeH$_3$, LiBH$_4$, LiCH$_5$,
and BeBH$_5$ . . . . . . . . . . . . . . 907--914
Troy L. Story Global analysis of composite particles 915--930
A. Requena and
R. Peña and
A. Serna Energy levels for perturbed Morse
oscillators . . . . . . . . . . . . . . 931--942
S. Noor Mohammad High accuracy wave functions and
eigenenergies for vibration--rotation
states of diatomic molecules . . . . . . 943--954
G. Seger and
E. Kochanski Approximate theoretical determination of
molecular static polarizabilities . . . 955--968
M. Trsic and
W. G. Laidlaw Ab initio Hartree--Fock--Slater
calculations of polysulfanes H$_2$S$_n$
($n = 1{\rm --}4$) and the ions HS and S 969--974
Marc R. Nyden and
G. A. Petersson Pairwise correlated generalized valence
bond model of electronic structure. VII.
The b$^3{\Sigma}$ state of H$_2$ . . . . 975--982
Ramakrishna V. Hosur and
Anjan S. Joshipura Theoretical description of fluidity in
biological membranes: Rotational motion
in lipid hydrocarbon chains . . . . . . 983--993
Sándor Suhai and
Johannes Kaspar and
János Ladik Effect of side-chain disorder on the
electronic structure of proteins . . . . 995--1006
Silvano Romano and
Enrico Clementi Monte Carlo simulation of water solvent
with biomolecules: Serine and the
corresponding zwitterion . . . . . . . . 1007--1029
You Osanai and
Hiroshi Kashiwagi Improvement of an integral approximation
scheme based on semiorthogonalized
orbitals . . . . . . . . . . . . . . . . 1031--1037
Charles E. Reid Zeroes of the quartic oscillator
eigenfunctions . . . . . . . . . . . . . 1039--1041
Anonymous Atomic and molecular collision theory 1042--1042
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Eduardo Ducla-Soares Biological effects of magnetic fields
and cooperative phenomena . . . . . . . 1043--1046
R. Constanciel and
H. Gritli Pair density analysis of semiempirical
wave functions: Study of water molecule
including environmental effects . . . . 1047--1068
Ma\lgorzata M. Szcz\ke\'sniak and
Henryk Ratajczak Nonadditivity of the SCF interaction
energy in the (LiH)$_3$ complex . . . . 1069--1074
Dale Spangler and
Ralph E. Christoffersen Ab initio calculations on large
molecules using molecular fragments.
Generalization of the molecular fragment
basis at the minimum basis set level . . 1075--1097
Marten J. Ten Hoor Gaussian expansions of hydrogenic
functions involving few variational
parameters . . . . . . . . . . . . . . . 1099--1109
Wolf-Eckart Noack New method for approximate Hartree--Fock
calculations using density
approximations and Coulomb field
corrections. I . . . . . . . . . . . . . 1111--1123
Wolf-Eckart Noack New method for approximate Hartree--Fock
calculations using density
approximations and Coulomb field
corrections. II . . . . . . . . . . . . 1125--1141
John D. Morgan III and
Barry Simon Behavior of molecular potential energy
curves for large nuclear separations . . 1143--1166
Mojmír Tomá\vsek and
\vSt\vepán Pick Projected surface energy bands, Shockley
surface states, and bonding in
transition-metal monocompounds with
rock-salt structure: Example of NbC . . 1167--1177
P. S. Ganas Optical oscillator strengths for lithium 1179--1184
Ramon Carbó and
Luis Leyda and
Mariano Arnau How similar is a molecule to another? An
electron density measure of similarity
between two molecular structures . . . . 1185--1189
J. A. Ibáñtez-Mengual and
A. F. Tejerina-García Quantum model for transport through
membranes . . . . . . . . . . . . . . . 1191--1200
Nimrod Moiseyev and
Frank Weinhold Criteria of accuracy of resonance
eigenvalues . . . . . . . . . . . . . . 1201--1211
V. G. Bregadze Nature of DNA interactions with cations:
UV Spectroscopic investigations and
Marcus theory . . . . . . . . . . . . . 1213--1219
Z. V. Kuropteva and
M. K. Pulatova and
M. A. Smotryaeva and
K. E. Kruglyakova Electronic interactions of
N-methyl-N-nitrosourea with DNA and its
chemical modifications . . . . . . . . . 1221--1227
Eugene S. Kryachko and
Yuri A. Kruglyak and
Bryan J. Dalton Nonrigidity effects of fragments of
membrane-active complexons . . . . . . . 1229--1235
A. B. Sannigrahi and
B. R. De Selected valence electron split-shell MO
calculations on Cu$_2$, Ag$_2$, and
Au$_2$ . . . . . . . . . . . . . . . . . 1237--1239
K. D. Sen Approximate relationship for
isoelectronic changes in atomic average
electron density . . . . . . . . . . . . 1241--1242
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . 1--1
Werner Kutzelnigg New derivation and a $k$-particle
generalization of SCF-type theories . . 3--9
Renato Pucci and
Marcello Baldo and
Antonio Grassi and
Pasquale Tomasello Toward a microscopic description of
molecular electronic systems . . . . . . 11--18
M. M. Mestechkin Open-shell restricted Hartree--Fock
density matrix direct calculations . . . 19--23
Shinichi Katsuki and
Hiroshi Taketa Model potential X$\alpha$ method for the
electronic structure calculations . . . 25--29
Tohru Ogawa New self-consistent theory of atoms:
Toward a unified theory of atoms and
atomic aggregates . . . . . . . . . . . 31--35
Eiko Hiroike Modified virtual orbitals of
Hartree--Fock method in calculation of
second-order perturbation energy . . . . 37--42
Tse-Chiang Chang Perturbation and SCF calculations for
excited states . . . . . . . . . . . . . 43--48
G. Chambaud and
B. Levy and
Ph. Millié Perturbation calculation of transition
moments in the ArH$^+$ system . . . . . 49--55
Tang Au-Chin and
Sun Chia-Chung Conservation of intrinsic dual and
single symmetries of molecular orbitals 57--63
Szczepan Roszak and
Henryk Chojnacki Formulation of the LCAS MS SCF method
within the Gaussian basis set . . . . . 65--71
Hiroshi Uehara and
Takuma Itagaki Vertical ionization potential in
hydrogen molecule with many-body Green's
function method . . . . . . . . . . . . 73--78
Tieh-Sheng Lee and
San-Yan Chu Comparison between the
symmetry-correlation examination and the
perturbation method . . . . . . . . . . 79--87
Henri Lumbroso and
Giuseppe Concetto Pappalardo Ab initio molecular orbital study of the
hydrogen-bonded pyrrole $\cdot$
acetonitrile complex . . . . . . . . . . 89--99
Kizashi Yamaguchi Ab initio unrestricted Hartree--Fock
(UHF) and UHF-natural orbital CI studies
of ozone . . . . . . . . . . . . . . . . 101--106
William R. Rodwell and
Willem J. Bouma and
Leo Radom Ab initio studies of 1,3-sigmatropic
rearrangements: Effect of basis set and
electron correlation . . . . . . . . . . 107--116
J. Gayoso and
B. Maouche and
O. Ouamerali and
A. Baba-Ahmed ``Ring currents'' static
hypersusceptibilities . . . . . . . . . 117--124
Hermann Hartmann and
Dieter Schuch Spin--orbit coupling for the motion of a
particle in a ring-shaped potential . . 125--141
Okio Nomura Potential-energy surfaces of low-lying
states of HNO . . . . . . . . . . . . . 143--150
Keiko Morita and
Hiroshi Sato and
Eiichi Ishiguro Ab initio LCAO MO SCF calculation of
potential surface of the NO$_2$ molecule 151--156
Minoru Tsuda and
Setsuko Oikawa and
Katsuhiko Kimura Potential-energy surfaces in the lower
excited states of benzene
$\rightleftharpoons$ Dewar--benzene
isomerization process . . . . . . . . . 157--164
W. A. Sokalski and
P. C. Hariharan and
Joyce J. Kaufman and
Carlo Petrongolo Basis set superposition effect on
difference electrostatic molecular
potential contour maps . . . . . . . . . 165--171
W. A. Sokalski and
P. C. Hariharan and
Herbert E. Popkie and
Joyce J. Kaufman and
Carlo Petrongolo Molecular calculations with the
nonempirical ab initio MODPOT, VRDDO,
and MODPOT /VRDDO procedures. XI.
Theoretical study of the
[C$_6$H$_5$OH$\cdot$OC$_6$H$_5$]$^-$
molecular complex: Ab initio MODPOT
/VRDDO calculations and electrostatic
molecular potential contour maps . . . . 173--184
Yasuhiko Gondo and
Yoshiya Kanda Novel sign-alternation rule for the
triplet state in aromatic systems . . . 185--188
W. A. Sokalski and
P. C. Hariharan and
Herbert E. Popkie and
Joyce J. Kaufman Explanation of the artifact structure
predictions within the semiempirical ZDO
SCF supermolecular approach . . . . . . 189--191
A. Boucekkine CNDO calculation of the diamagnetic
susceptibilities of cyclic conjugated
molecules . . . . . . . . . . . . . . . 193--197
Cheng Chen CNDO--MO calculation of N$_n$F$_m$
molecules . . . . . . . . . . . . . . . 199--204
Tai-Ichi Shibuya and
Tadashi Funada Parametrization of the
equations-of-motion method for
conjugated hydrocarbons . . . . . . . . 205--209
Sadao Okido and
Osamu Tanimoto Theory of the Bose particle
representation for geminals . . . . . . 211--217
E. Otto Steinborn and
Eckhard Filter Evaluation of multicenter integrals over
Slater-type atomic orbitals by expansion
in terms of complete sets . . . . . . . 219--226
Teikichi Sasaki and
Hirohiko Adachi Calculations of XPS spectra for
oxyanions and related compounds by the
discrete variational-X$\alpha$ method 227--235
A. Palma and
E. González and
O. Goscinski ESCA peak intensities for small
molecules in the sudden approximation 237--241
Shinichi Yamabe and
Tsutomu Minato and
Yoshihiro Osamura Theoretical study of photochemical
reactions: Electron assignment and the
state correlation diagram . . . . . . . 243--250
Takashi Fujikawa and
Haruo Kuroda Photoionization cross section calculated
by dynamical theory . . . . . . . . . . 251--256
Satoshi Hirayama Temperature effect on the vapor-phase
exciplexes of cyano-substituted
anthracenes . . . . . . . . . . . . . . 257--261
S. G. Christov Collision theory of bimolecular and
unimolecular reactions and its
experimental test . . . . . . . . . . . 263--273
I. H. Suzuki and
C. E. Brion and
E. Weigold and
G. R. J. Williams Binding energies at different momenta
for the valence orbitals of HCl by the
binary (e, 2 e) method . . . . . . . . . 275--280
S. Shibata and
F. Hirota and
N. Kakuta and
T. Muramatsu Electron distribution in water by
high-energy electron scattering . . . . 281--285
Hajime Katô Laser-induced fluorescence of Cs$_2$ and
role of kinetic energy in the
Franck--Condon principle . . . . . . . . 287--291
H. Kôno and
Y. Fujimura and
T. Nakajima Field correlation effects on the
resonant light scattering . . . . . . . 293--300
Kenji Uchida and
Yoshihiro Takahashi Excimer and monomer emission of pyrene
crystals associated with the phase
transition . . . . . . . . . . . . . . . 301--305
San-Yan Chu and
Shyi-Long Lee Comparison between intervalence charge
transfer and molecular tautomerism . . . 307--310
P. E. Van Camp and
V. E. Van Doren and
J. T. Devreese Vibrational spectra of molecules in the
Hartree--Fock dielectric screening
approach . . . . . . . . . . . . . . . . 311--315
J. T. Devreese and
P. E. Van Camp and
V. E. Van Doren Moment expansion method to calculate
vibrational frequencies of molecules and
solids . . . . . . . . . . . . . . . . . 317--321
Masayuki Shibata and
Theresa Julia Zielinski and
Robert Rein Normal-mode vibrational frequencies and
thermodynamic properties of uracil and
4-hydroxyuracil . . . . . . . . . . . . 323--329
Kiang Yuan-Sun Calculation of the determinant of the
adjacency matrix and the stability of
conjugated molecules . . . . . . . . . . 331--338
Ivailo M. Mladenov and
Marin D. Kotarov and
Julia G. Vassileva-Popova Method for computing the characteristic
polynomial . . . . . . . . . . . . . . . 339--341
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
John R. Sabin Editorial note . . . . . . . . . . . . . 345--345
L. L. Lohr, Jr. and
M. Hotokka and
P. Pyykkö Relativistically parametrized
extended-Hückel calculations. II. Orbital
energies of group-IV tetrahalides and
tetramethyls . . . . . . . . . . . . . . 347--355
Yoshiya Shinagawa and
Yasuko Shinagawa and
Nobuhiro Uyesaka and
Kohji Fukuda INDO Studies on the structure of
benzosemiquinone radicals . . . . . . . 357--363
Jens Spanget-Larsen Assignment of the hyperfine constants of
the 1,2-benzosemiquinone radical anion:
Comment on `` INDO studies on the
structure of benzosemiquinone radicals'' 365--367
O. Mekenyan and
D. Bonchev and
N. Trinajsti\'c Chemical graph theory: Modeling the
thermodynamic properties of molecules 369--380
Oktay Sinano\uglu The solvophobic theory for the
prediction of molecular conformations
and biopolymer bindings in solutions
with recent direct experimental tests 381--392
Y. Osamura and
S. Yamabe and
F. Hirota and
H. Hosoya and
S. Iwata and
H. Kashiwagi and
K. Morokuma and
M. Togasi and
S. Obara and
K. Tanaka and
K. Ohno QCLDB ---Quantum chemistry literature
data base---a trial . . . . . . . . . . 393--396
R. A. Thuraisingham and
S. H. M. Nilar Semiempirical molecular orbital
calculations on $\pi$ electron systems 397--401
Eiko Kai and
Kichisuke Nishimoto Electronic structure of transition-metal
complexes. I. Parametrization for CNDO/2
method . . . . . . . . . . . . . . . . . 403--408
I. Fischer-Hjalmars and
A. Henriksson-Enflo Metal bridge effect: V. Quantum chemical
studies of some metal chelates . . . . . 409--419
J. Langlet and
C. Giessner-Prettre and
B. Pullman and
P. Claverie and
D. Piazzola Purine--water interactions in base
stacking . . . . . . . . . . . . . . . . 421--437
H. G. Gumbinger and
P. M. Kaiser SCF CI MO calculations on the base--base
interactions in dinucleoside
monophosphates . . . . . . . . . . . . . 439--448
Murray F. Teitell and
J. Lawrence Fox MO Study of flavin--protein interactions
in flavodoxin catalysis . . . . . . . . 449--456
Yoshihiro Osamura and
Shinichi Yamabe and
Kichisuke Nishimoto MO Study of the photochemical behavior
of the imine bond . . . . . . . . . . . 457--462
H. Tanaka and
T. Matsushita and
Y. Osamura and
K. Nishimoto MO Study on the photochemical
isomerization of isoxazole . . . . . . . 463--468
E. A. Boudreaux and
T. P. Carsey Quasirelativistic MO calculations on
platinum complexes (anticancer drugs)
and their interaction with DNA . . . . . 469--479
Gilda H. Loew and
Zelek S. Herman and
Michael C. Zerner Calculated optical spectrum of model
oxyheme complex . . . . . . . . . . . . 481--492
Neil E. Spingarn and
Alan C. Sartorelli Mechanism of binding of iron to
potential therapeutic chelating agents 493--500
S. Grigoras and
I. Rusu and
E. Pausescu and
A. Medesan and
S. Moldoveanu Hydrophile--hydrophobe equilibrium of
some prostaglandins --- CNDO/SW study 501--508
Toshihiko Nagamura and
Takashi Takayanagi and
Taku Matsuo Weak interactions at the photoexcited
states of partially oriented aromatic
chromophores in man-made bilayer
membranes . . . . . . . . . . . . . . . 509--513
Shigeru Ikuta and
Shuichi Hashimoto and
Masashi Imamura $\beta^-$-Decay effect on the proton
movement in the pyridine--pyrrole
hydrogen-bonded system . . . . . . . . . 515--519
Yasuko Shinagawa and
Yoshiya Shinagawa Regression analysis of enzyme reaction.
O-methylation of catechol derivatives by
catechol-O-methyltransferase . . . . . . 521--526
Tomoko Komiyama and
Makoto Miwa Solvent effects on CD and MCD spectra of
phenylalanine and its related compounds 527--531
Shoji Hirokawa Infrared absorption of nonpolar
molecules in rattling motion . . . . . . 533--537
Kenichi Yoshikawa and
Noriyuki Kumazawa and
Hiroshi Terada and
Kazuo Akagi Physicochemical properties of SF 6847, a
potent uncoupler of oxidative
phosphorylation in mitochondria in
relation to its activity . . . . . . . . 539--544
Tang Au-Chin and
Sun Chia-Chung and
Li Bei-Foo Application of lie algebra to
ligand-field theory . . . . . . . . . . 545--555
Tang Au-Chin and
Cho Ching-Yu and
Sun Chia-Chung $V$-coupling coefficients from ${\rm
SO}(3)$ to the octahedral group . . . . 557--573
J. Th. M. De Hosson Electronic states near dislocations in
transition metals: An application of
quantum chemistry in technology . . . . 575--582
Piotr Petelenz and
Vedene H. Smith, Jr. Binding energies of ionized
donor--exciton complexes in polar
crystals . . . . . . . . . . . . . . . . 583--586
Yusei Maruyama and
Keiko Takamiya-Ichikawa Fluorescence spectra and their
temperature dependence of amorphous
anthracene films doped with naphthacene 587--593
J. García-Prieto and
O. Novaro Nonadditive effects in metal clusters
and chemisorption. Pseudopotential study
of palladium clusters . . . . . . . . . 595--600
Liu Ruo-Zhuang and
Feng Wen-Lin LCAO--MO treatment for deep levels
produced by ion implantation of oxygen
in gallium arsenide . . . . . . . . . . 601--605
Jean-Louis Calais On the localization of defects . . . . . 607--613
V. E. Van Doren and
P. E. Van Camp and
J. T. Devreese Microscopic theory of the average band
gap of semiconductors . . . . . . . . . 615--618
N. Kojima and
T. Ban and
I. Tsujikawa Exciton transfer in the two-dimensional
antiferromagnet
(C$_2$H$_5$NH$_3$)$_2$MnCl$_4$ . . . . . 619--623
Makoto Morita and
Yoshiaki Kato N$_2$ Laser-excited luminescence of
antiferromagnetically coupled trinuclear
chromium(III) complexes . . . . . . . . 625--631
Mitsuo Satoh and
Toshihiko Taki Lattice relaxation and
electric-field-gradient calculations in
impurity-doped single ionic crystals . . 633--640
Shuichi Nosé and
Yoshiaki Ozaki and
Kazuo Maki and
Yosuke Kataoka Rotational tunneling of methane on the
surface of graphite . . . . . . . . . . 641--644
M. Kertész and
J. Koller and
A. A\vzman Nuclear distortion of the equidistant
arrangement in trans-polyacetylene,
(CH)$_x$ . . . . . . . . . . . . . . . . 645--650
A. L. Brower and
J. R. Sabin and
B. Crist and
M. A. Ratner Ab initio molecular orbital studies of
polyethylene deformation . . . . . . . . 651--654
T. Mitani and
S. Suga and
Y. Tokura and
K. Koyama and
I. Nakada and
T. Koda Synchrotron radiation spectroscopy of
quasi-one-dimensional materials . . . . 655--659
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
A. H. Pakiari and
J. W. Linnett Single-determinantal open- and
closed-shell FSGO calculations for some
diatomic molecules . . . . . . . . . . . 661--673
J. Bridet Et S. Odiot and
S. Fliszar Dynamique moléculaire du cristal
ammoniac. Calcul ab initio SCF de
l'énergie electronique. (French)
[Molecular dynamics of the ammonium
crystal. SCF ab initio calculation of
the electronic energy] . . . . . . . . . 675--688
P. Jolly and
R. P. Saxena and
P. K. Srivastava and
K. V. Sane Variational functions of the Padé
type---application to the ground state
of the helium atom . . . . . . . . . . . 689--694
A. W. Niukkanen Gaussian matrix elements of the operator
X: Reduction to confluent hypergeometric
functions . . . . . . . . . . . . . . . 695--708
Herbert W. Jones Computer-generated formulas for overlap
integrals of Slater-type orbitals . . . 709--713
R. A. Poirier and
R. Daudel and
P. G. Mezey and
I. G. Csizmadia Uniform quality Gaussian basis sets for
molecular calculations, I. C$_1$
hydrocarbons . . . . . . . . . . . . . . 715--725
R. A. Poirier and
R. Daudel and
I. G. Csizmadia Uniform quality Gaussian basis sets for
molecular calculations. II. C$_2$
hydrocarbons . . . . . . . . . . . . . . 727--733
Gerhard Fieck and
Joachim Wirsich One- and two-particle fractional
parentage for arbitrary point groups,
configurations, and coupling schemes . . 735--752
Gerhard Fieck and
Joachim Wirsich Electrostatic interaction for arbitrary
point groups, configurations, and
coupling schemes . . . . . . . . . . . . 753--773
R. Brüggemann and
J. Voitländer Local behavior of hückel parameters . . . 775--782
I. Mayer and
S. A. Angelov EHF Description of superexchange:
Relations to Anderson's model . . . . . 783--796
J. A. Defina and
P. R. Andrews Evaluation of MINDO /3 calculations in
simple amides, ureas, and heterocycles
of biological interest . . . . . . . . . 797--810
Jan-Åke Schweitz Hypevirial theorem for open dynamical
assemblies in the density matrix
representation . . . . . . . . . . . . . 811--817
G. C. Shukla and
M. R. Issa and
M. S. Narayan Multipole polarizabilities and shielding
factors of the hydrogen atom from the
hydrodynamic analogy to quantum
mechanics. III . . . . . . . . . . . . . 819--825
S. K. Srivastava and
P. C. Mishra Electronic spectra of nucleic acid
bases: Variable electronegativity
calculations and an analysis of existing
results . . . . . . . . . . . . . . . . 827--840
P. E. S. Wormer and
J. Paldus Configuration interaction matrix
elements. III. Spin functions relating
the unitary and symmetric group
approaches . . . . . . . . . . . . . . . 841--866
Jeremiah N. Silverman Variational constraints on perturbed
eigenvalues and their perturbation
expansions. II. Perturbational
inequalities . . . . . . . . . . . . . . 867--890
V. Kothekar and
S. Dutta Role of CA$^{2+}$ ion in the
abortifacient action of prostaglandins.
II. Molecular orbital and conformation
energy calculations of PGA$_1$ . . . . . 891--904
Stephen Wilson Fourth-order invariant in
Rayleigh--Schrödinger perturbation theory 905--906
K. D. Sen Energy-eigenvalue sum relationship in
molecules . . . . . . . . . . . . . . . 907--909
Hans Ågren Book Review: \booktitleAtomic energy
levels. Serafin Fraga, K. M. S. Saxena,
and Jacek Karmowski. Elsevier Scientific
Publishing Company, Amsterdam, 1979 . . 911--911
Lawrence J. Dunne Book Review: \booktitleHigh pressure
chemistry. Edited by H. Kelm. NATO
Advanced Study Institute Series, D.
Reidel Publishing Company, Dordrccht.
Holland, 1979 . . . . . . . . . . . . . 911--911
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Y. U. P. Blagoy and
G. G. Sheina and
A. V. Luzanov and
L. K. Silina and
V. F. Pedash and
Y. U. V. Rubin and
E. A. Leibina Effect of substituents on electron
energy redistribution in uracil
derivatives and their ionization in
polar solvents . . . . . . . . . . . . . 913--919
J. W. Warner and
L. S. Bartell and
S. M. Blinder Electron correlation and Hund's rule . . 921--935
D. A. Morton-Blake Effect of symmetry lowering on the band
structure of polyacetylene . . . . . . . 937--951
John Avery and
Per-Johan Òrmen Transferable integrals in a deformation
density approach to crystal orbital
calculations. IV. Evaluation of angular
integrals by a vector-pairing method . . 953--971
Donald W. Boerth and
F. A. Van-Catledge Hydrogenic orbitals as minimum-basis
functions for SCF calculations . . . . . 973--993
Dilip Kumar Datta and
Sankar Sengupta Self-consistent calculation of $1s 2s$
$^1$S state wave function of helium . . 995--1003
Milan Randi\'c and
Charles L. Wilkins Graph-theoretical analysis of molecular
properties. Isomeric variations in
nonanes . . . . . . . . . . . . . . . . 1005--1027
Eugene S. Kryachko Hohenberg--Kohn theorem . . . . . . . . 1029--1035
R. L. Flurry, Jr. and
T. H. Siddall III Permutational--symmetry-adapted powers
of representations of the point groups
deduced from the unitary group . . . . . 1037--1044
Nirad Gopal Mukherjee and
Pratip Ray Simplification of an earlier MCSCF
procedure for CI expansions involving
orbital excitations . . . . . . . . . . 1045--1047
J. Katriel and
E. R. Davidson Shellwise virial scaling: Approximation
for atomic hole states . . . . . . . . . 1049--1055
M. Dugay and
J. Roustan Toward a very simple picture of disorder
effects in one-dimensional organic
conductors . . . . . . . . . . . . . . . 1057--1069
Grezegorz Cha\lasi\'naski and
Krzysztof Szalewicz Degenerate symmetry-adapted perturbation
theory. Convergence properties of
perturbation expansions for excited
states of H$_2^+$ ion . . . . . . . . . 1071--1089
David A. Case and
Cary Y. Yang Stable and efficient algorithms for
X$\alpha$ multiple scattering
calculations . . . . . . . . . . . . . . 1091--1099
John G. Aiken and
John A. Erdos and
Jerome A. Goldstein On Löwdin orthogonalization . . . . . . . 1101--1108
Brian Weiner and
Osvaldo Goscinski Self-consistent approximation to the
polarization propagator . . . . . . . . 1109--1131
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
S. Noor Mohammad High accuracy wave functions and
eigenenergies for the
vibration--rotation states of diatomic
molecules by factorization method . . . 1133--1142
P. Otto and
J. Ladik Concept of charge transfer:
Investigation of charge transfer in the
glyoxal--formamide, water dimer, and
water--lithium cation systems . . . . . 1143--1155
Toshikazu Takada and
Fukashi Sasaki Improved transformation algorithm of
two-electron integrals from atomic
orbital basis to a symmetry orbital
basis . . . . . . . . . . . . . . . . . 1157--1163
A. C. Pavãto and
M. Braga and
A. Fazzio and
J. R. Leite Multiple scattering mass operator method
for molecular orbital calculations . . . 1165--1173
J. C. Facell and
R. H. Contreras Inclusion of hydrogen $p$ orbitals in
the semiempirical calculation of NMR
parameters. I. Influence on the FPT INDO
spin--spin coupling constants . . . . . 1175--1185
Andreas Wolf and
Hans-Herbert Schmidtke Nonempirical calculations on diatomic
transition metals. II. RHF investigation
of lowest closed-shell states of
homonuclear $3d$ transition-metal dimers 1187--1205
Ramon Carbó and
Llorençl Domingo and
Josep Gregori Average Fock operators . . . . . . . . . 1207--1221
Pratibha Jolly and
Kamalni Sane and
K. V. Sane Effective potential model for
calculating the energy shift in the
ground state of two-electron atoms . . . 1223--1228
Per E. M. Siegbahn Direct configuration interaction with a
reference state composed of many
reference configurations . . . . . . . . 1229--1242
K. Jankowski and
J. Paldus Applicability of coupled-pair theories
to quasidegenerate electronic states: a
model study . . . . . . . . . . . . . . 1243--1269
Sven Larsson and
Michael Hehenberger and
Paulo Corrêa De Mello Ab initio Hartree--Fock and
multiple-scattering X$\alpha$
calculation of the $g$ factors for
CuF$_2$ . . . . . . . . . . . . . . . . 1271--1278
A. J. Coleman and
I. Absar Reduced Hamiltonian orbitals. III.
Unitarily invariant decomposition of
Hermitian operators . . . . . . . . . . 1279--1307
Peter Scharfenberg and
J. Sauer Biological response as a function of
conformation, chirality, and electronic
characteristics: a catecholamine study 1309--1337
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
M. O. Fanning and
N. J. Fitzpatrick CNDO /INDO formalism for $f$ block
elements . . . . . . . . . . . . . . . . 1339--1359
R. Bo\vca and
P. Pelikán Modified PCILO method. II. Second-order
energy and geometry of transition-metal
halides . . . . . . . . . . . . . . . . 1361--1370
A. C. Hopkinson and
M. H. Lien Theoretical study of substituent effects
on the acidity of the methyl group:
Structure of anions CH$_2$X$^-$ . . . . 1371--1391
G. L. Bendazzoli and
S. Evangelisti and
F. Ortolani Padé algorithm for the computation of
static and dynamic second-order
properties by large-scale CI expansion 1393--1404
D. A. Morton-Blake and
N. R. Russell Molecular-orbital treatment of complex
cations of magnesium and beryllium with
acetonitrile . . . . . . . . . . . . . . 1405--1413
Alex R. Tindimubona One-center expansion method with model
potentials. I. Formulation and test
calculations . . . . . . . . . . . . . . 1415--1429
Vladimir Kellö and
Miroslav Urban Fourth-order diagrammatic MB--RSPT
calculations of the correlation energy:
N$_2$, CO, F$_2$ and the reaction energy
of the process $\frac{1}{2}$F$_2$ $+$
$\frac{1}{2}$H$_2$ $=$ HF . . . . . . . 1431--1448
W. S. Verwoerd Variation of calculated single bond
lengths in saturated hydrocarbon and
silicon hydride molecules . . . . . . . 1449--1463
J. Largo-Cabrerizo and
F. M. Duque Calvo Orbital contributions to some
two-electron properties . . . . . . . . 1465--1472
Michael Hehenberger and
Ulf Hålenius and
Sven Larsson Absorption spectrum of manganian
andalusite: Cluster calculation by an ab
initio method . . . . . . . . . . . . . 1473--1477
A. S. N. Murthy and
Shoba Ranganathan Semiempirical molecular-orbital studies
on the problem of nonclassical resonance
in the homoallylic cation . . . . . . . 1479--1482
Z. B. Maksi\'c Comment on quadrupole moments, dipole
quadrupole A and quadrupole C
polarizabilities by means of
perturbation theory . . . . . . . . . . 1483--1484
Ravi Shankar Bhattacharjee Variational function of the Padé type for
the ground state of the x$^4$ anharmonic
oscillator . . . . . . . . . . . . . . . 1485--1487
John R. Sabin Addenda and errata . . . . . . . . . . . 1489--1489
Hermann Hartmann and
Kyu-Myung Chung Classical nonlinear field theory of
chemical bonding . . . . . . . . . . . . 1491--1503
T. Itagaki and
A. Saika Many-body calculation of the electric
field gradient in the hydrogen molecule 1505--1510
Hiroyuki Maekawa and
Masahiko Hosokawa Model for the lipid monolayer-phase
transitions . . . . . . . . . . . . . . 1511--1516
Masahiko Hosokawa Theoretical model for the phase
transition of a membrane as a
multicomponent system . . . . . . . . . 1517--1522
Kaoru Toyoda Analyses of the electronic collective
motions by means of a nonlinear
dynamical equation . . . . . . . . . . . 1523--1531
R. Kubota and
H. Kobayashi and
I. Tsujikawa and
T. Enoki Electrical and thermal properties of the
partially oxidized salt of the Magnus
green salt with the formula
Pt$_6$(NH$_3$)$_{10}$Cl$_{10}$(HSO$_4$)$_4$ 1533--1538
Kiang Yuan-Sun Calculation of the determinant of the
adjacency matrix and the stability of
conjugated molecules . . . . . . . . . . 1539--1539
S. G. Christov Collision theory of bimolecular and
unimolecular reactions and its
experimental test . . . . . . . . . . . 1541--1542
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
M. H. Sarma and
C. K. Mitra and
Ramaswamy H. Sarma and
Sydney Archer Structure of DNA-lucanthone intercalated
complex . . . . . . . . . . . . . . . . 1--10
Kenneth J. Miller and
Michael Lauer and
Sydney Archer Interactions of molecules with nucleic
acids. V. Intercalation of
thioxanthenones into DNA . . . . . . . . 11--34
L. L. Van Zandt and
E. W. Prohofsky and
M. Kohli Microwave absorption by double-helical
DNA . . . . . . . . . . . . . . . . . . 35--38
C. K. Mitra and
Ramaswamy H. Sarma and
C. Giessner-Prettre and
Bernard Pullman Solution structure of DNA: The method of
nuclear magnetic resonance spectroscopy 39--66
Raj K. Gupta On the state of the magnesium ion in
intact cells as observed by noninvasive
$^{31}$P NMR spectroscopy . . . . . . . 67--73
Judith C. Kertesz and
Koloman Laki Effect of neutral salts and
methylglyoxal on the cis-trans
equilibrium of n-methylacetamide. A
13-carbon nuclear magnetic resonance
study . . . . . . . . . . . . . . . . . 75--81
Richard D. Moore and
Raj K. Gupta Effect of insulin on intracellular pH as
observed by $^{31}$P NMR spectroscopy 83--92
Peter R. C. Gascoyne Electron spin resonance and spectral
studies of bovine serum
albumin-methylglyoxal complexes . . . . 93--100
N. Vasanth Kumar and
Girjesh Govil Conformation and flexibility of the
$3^\prime$-end of tRNA . . . . . . . . . 101--113
H. J. R. Weintraub and
Paul G. Seybold Conformational analysis of
anilinonaphthalenesulfonate derivatives.
I. 2-anilino-6-naphthalenesulfonate . . 115--122
Anil Saran and
C. L. Chatterjee Molecular orbital studies on nucleoside
antibiotics III. Conformation of
toyocamycin and sangivamycin . . . . . . 123--136
Zelek S. Herman and
Gilda H. Loew and
Marie-Madeleine Rohmer Calculated ground-state properties and
optical spectrum of model carbonylheme
complexes . . . . . . . . . . . . . . . 137--153
Anne-Marie Sapse Electronic studies of the pyrrolidine
molecule with aziridine ring . . . . . . 155--162
Colin Thomson Ab-initio calculations of the
equilibrium geometry of
$\beta$-propiolactone (2-oxetanone) by
the force method . . . . . . . . . . . . 163--169
S. F. Abdulnur Ab-initio study of the mechanism for the
reaction of a primary amine with an
aldehyde group . . . . . . . . . . . . . 171--176
Miklóas Kertéasz and
Jo\vzke Koller and
Andrej A\vzkman On the electronic structure of periodic
polyglycine . . . . . . . . . . . . . . 177--179
Jáanos Ladik and
Sáandor Suhai Ab-initio band structure of
polycytidine; internal charge transfer
in DNA . . . . . . . . . . . . . . . . . 181--186
Milan Randi\'ca Graphical enumeration of conformations
of chains . . . . . . . . . . . . . . . 187--197
Steve Scheiner Proton transfer potentials in
hydrogen-bonded systems:
(H$_5$O$_2$)$^+$ . . . . . . . . . . . . 199--206
George R. Pack and
Dudley V. Goetschel Molecular geometry optimization by
semiempirical methods using an optimized
minimization of electronic and nuclear
energies . . . . . . . . . . . . . . . . 207--216
A. Szent-Györgyi The living state and cancer . . . . . . 217--222
Gilda H. Loew and
Andrew T. Pudzianowski and
Alfredo Czerwinski and
James E. Ferrell, Jr. Mechanistic studies of addition of
nucleophiles to arene oxides and diol
epoxides: Candidate ultimate carcinogens 223--244
Alberte Pullman and
Bernard Pullman Electrostatic effect of the
macromolecular structure on the
biochemical reactivity of the nucleic
acids. Significance for chemical
carcinogenesis . . . . . . . . . . . . . 245--259
Paul G. Seybold and
Astrid Gräuslund A molecular orbital study of the
metabolism and carcinogenicity of the
phenols of benzo(a)pyrene . . . . . . . 261--270
Paul G. Seybold Aryloxy radical formation as a
deactivating process in chemical
carcinogenesis: Phenolic derivatives of
7,12-dimethylbenz[a]anthracene and
5-methylchrysene . . . . . . . . . . . . 271--276
G. L. Findley and
S. P. Mcglynn The Generalized Genetic Code. A
Modification of Code Universality . . . 277--281
H. Broch and
D. Cabrol and
D. Vasilescu Quantum Mechanical Simulation of the
Interaction Between the Radioprotector
cysteamine and DNA . . . . . . . . . . . 283--295
P. R. Andrews and
J. A. Defina Stereochemistry and electronic structure
of anticonvulsant drugs . . . . . . . . 297--313
R. Radhakrishnan and
Subhashini Srinivasan and
C. V. Prasad and
S. R. Brinda and
R. D. MacElroy and
K. Sundaram Nonbonded interactions in membrane
active cyclic biopolymers. IV. Cation
dependence . . . . . . . . . . . . . . . 315--322
Richard Lavery and
Didier Cauchy and
Olivia De La Luz Rojas and
Alberte Pullman Molecular electrostatic potential of the
B-DNA helix. VII. Effect of screening by
monovalent cations . . . . . . . . . . . 323--330
R. H. Davies and
L. H. Smith Partial agonism of cardiac
$\beta$-adrenoceptor blocking agents and
competitive conformer-receptor occupancy 331--345
Trevor F. Slater and
Mustaq Ahmed and
Chiara Benedetto and
Kevin Cheeseman and
John E. Packer and
Robin L. Willson and
Mario U. Dianzani Electron transfer reactions in
endoplasmic reticulum: Free radical
production, lipid peroxidation, covalent
binding and cell division . . . . . . . 347--356
Jerome Karle Some developments in anomalous
dispersion for the structural
investigation of macromolecular systems
in biology . . . . . . . . . . . . . . . 357--367
Raj K. Gupta and
John M. Pesando Mechanism of activity-linked ionization
in carbonic anhydrase . . . . . . . . . 369--373
Eduardo Ducla-Soares and
Maria Margarida Godinho An application of microphysical concepts
to the sensory response: Cooperative
effects . . . . . . . . . . . . . . . . 375--383
Thomas E. Cross and
Ronald Pethig Microwave Hall effect measurements on
biopolymers . . . . . . . . . . . . . . 385--395
G. Náaray-Szabóa and
L. Polgár Effect of environment on enzymatic
action: His-64\dottedbondasp-32 proton
transfer in subtilisin . . . . . . . . . 397--402
L. Klasinc and
N. Trinajsti\'ca and
J. V. Knop Application of photoelectron
spectroscopy to biologically active
molecules and their constituent parts.
VIII. Thalidomide . . . . . . . . . . . 403--409
Herbert A. Pohl Oscillating fields about growing cells 411--431
Anonymous Abstracts . . . . . . . . . . . . . . . 433--434
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Ambassador Bengt Freidman Introduction . . . . . . . . . . . . . . 1--4
Robert A. Bryan On the nature of American Higher
Education . . . . . . . . . . . . . . . 5--7
Anonymous E. Bright Wilson . . . . . . . . . . . . 9--16
E. Bright Wilson Some personal scientific reminiscences 17--29
James C. Mollmann and
Libero J. Bartolotti Third-harmonic generation and
intensity-dependent refractive index of
atomic hydrogen . . . . . . . . . . . . 31--41
S. M. Blinder Asymptotic forms for the nonrelativistic
Coulomb propagator . . . . . . . . . . . 43--51
B. R. Junker The complex stabilization method:
Application to atomic resonances . . . . 53--66
M. P. Das Relativistic exchange energies for heavy
atoms . . . . . . . . . . . . . . . . . 67--70
A. E. S. Green and
P. F. Schippnick and
D. E. Rio and
P. S. Ganas An analytic model of electron-oxygen
elastic scattering in the 1--500-eV
range . . . . . . . . . . . . . . . . . 71--82
Piotr Petelenz and
Vedene H. Smith, Jr. An integral transform method for solving
a quantum mechanical three-body problem
with exponential-type potentials . . . . 83--92
Hiroshi Tatewaki and
Sigeru Huzinaga Compact contracted Gaussian-type basis
sets from Li to Ne . . . . . . . . . . . 93--106
Yoshiko Sakai and
Hiroshi Tatewaki and
Sigeru Huzinaga Compact contracted Gaussian-type basis
sets from Na to Ar: Application to
molecular calculations . . . . . . . . . 107--112
Jack Simons The complex coordinate rotation method
and exterior scaling: A simple example 113--121
Jaime Keller and
Walter Baltensperger The analysis of the Knight shift in the
$\mu^+$ SR technique . . . . . . . . . . 123--129
P. Csavinszky Variational solution of the
Thomas--Fermi equation for compressed
atoms at high temperatures . . . . . . . 131--134
Sidney Golden Generalized Hartree-Slater theory: Lower
bounds to Hartree--Fock energies . . . . 135--142
L. Cohen and
P. Santhanam and
C. Frishberg Reduced density matrix equations and
functionals for correlation energy . . . 143--154
J. S. Bell De Broglie--Bohm, delayed-choice,
double-slit experiment, and density
matrix . . . . . . . . . . . . . . . . . 155--159
C. Frishberg and
L. Cohen and
P. Blumenau Hartree--Fock density matrix equation:
Open-shell systems . . . . . . . . . . . 161--165
L. J. Massa and
L. Cohen A local energy method based on the
reduced density matrix equations . . . . 167--173
Björn O. Roos The complete active space SCF method in
a Fock-matrix-based super-CI formulation 175--189
Alberto Vela and
Andoni Garritz Electronic structure of dichloro-bridged
ruthenium(II) dimers . . . . . . . . . . 191--200
A. B. Rives and
F. Weinhold Natural hybrid orbitals: Ab initio SCF
and CI results for CO and NiCO . . . . . 201--209
Ron Shepard and
Jack Simons Multiconfigurational wavefunction
optimization using the unitary group
method . . . . . . . . . . . . . . . . . 211--228
Margareta R. A. Blomberg and
Per E. M. Siegbahn and
Björn O. Roos The ground-state potential curve of the
beryllium dimer . . . . . . . . . . . . 229--247
Preben Albertsen and
Poul Jòrgensen and
Danny L. Yeager Multiconfigurational time-dependent
Hartree--Fock calculation of vertical
excitation energies and transition
moments of O$_2$ . . . . . . . . . . . . 249--260
Arnold C. Wahl and
Edward S. Sachs and
John H. Detrich The differential correlation energy
method for the calculation of electron
affinities, ionization potentials, and
vertical spectra . . . . . . . . . . . . 261--261
John Detrich and
Edward S. Sachs and
Arnold C. Wahl Theoretical studies of atmospheric
triatomic molecules . . . . . . . . . . 262--262
T. K. Lim Solving the Schrödinger equation without
integration . . . . . . . . . . . . . . 263--268
Kizashi Yamaguchi Multireference (MR) configuration
interaction (CI) approach for
quasidegenerate systems . . . . . . . . 269--284
P. W. Langhoff and
N. Padial and
G. Csanak and
T. N. Rescigno and
B. V. Mckoy Theoretical studies of photoionization
in diatomic and polyatomic molecules . . 285--304
T. Cvita\vs and
L. Klasinc and
I. Novak and
H. Güsten Photoelectron spectra of some
perhalogenated methanes . . . . . . . . 305--313
C. A. Nicolaides and
G. Theodorakopoulos FOTOS applied to molecules: Oscillator
strengths in H$_2$O . . . . . . . . . . 315--322
D. R. Beck and
C. A. Nicolaides On the theoretical interpretation and
calculation of inner-electron
photoemission spectra in atoms and
solids . . . . . . . . . . . . . . . . . 323--333
Manoj Mishra and
Yngve Öhrn Correlated treatment of photoionization
cross sections in the orthogonalized
plane wave approximation for the ejected
electron . . . . . . . . . . . . . . . . 335--348
Ron Shepard and
Jack Simons The electronic structure of singlet
cyclopentadienylidene . . . . . . . . . 349--353
Frank E. Harris and
A. Trautwein and
J. Delhalle The FAKE method of molecular orbital
calculation . . . . . . . . . . . . . . 355--361
Marshall D. Newton Formalisms for electron-exchange
kinetics in aqueous solution and the
role of ab initio techniques in their
implementation . . . . . . . . . . . . . 363--391
T. Ziegler and
J. G. Snijders and
E. J. Baerends Relativistic effects on bonding . . . . 393--394
Ewa Broclawik and
Vedene H. Smith, Jr. Electronic structure of selenium chains
by the SCF--SW--X$\alpha$ method . . . . 395--403
Lucjan Piela and
Jean-Marie André and
Jean-Luc Brédas and
Joseph Delhalle Long-range interactions in periodic
helices. A method for accurate
calculation at the Hartree--Fock level 405--418
J.-M. André and
J.-L. Brédas and
J. Delhalle and
Y. Kalenov and
L. Piela and
J. L. Calais AMO in linear chains of hydrogen atoms
revisited . . . . . . . . . . . . . . . 419--429
Joseph Delhalle and
Joseph G. Fripiat and
Lucjan Piela On the use of Laplace transform to
evaluate one-dimensional lattice
summations in quantum calculations of
model polymers . . . . . . . . . . . . . 431--442
Mano Kattija-Ari and
Marlin D. Harmony The microwave spectrum and conformation
of hydroxyacetone: The influence of
hydrogen bonding on the barrier to
internal rotation of the methyl group 443--453
N. E. Brener and
J. L. Fry and
T. C. Collins Excitations of the $N$-particle system
in the generalized random phase
approximation . . . . . . . . . . . . . 455--460
J. Murgich and
Y. Aray Correlation between the CN stretching
force constant and the electric field
gradient at the N nucleus in some
nitriles . . . . . . . . . . . . . . . . 461--461
Miklos Kertesz and
Joze Koller and
Andrej Azman Need for electronic correlation
calculations in polymers . . . . . . . . 463--466
Zlatko Ba\vci\'c and
Jack Simons Application of the coordinate rotation
method to metastable atom-diatom
scattering resonances . . . . . . . . . 467--475
M. R. Flannery Charge transfer in three-body ion-ion
recombination at low gas densities . . . 477--482
Roman F. Nalewajski Use of the virial theorem in modeling
the potential energy surfaces for
triatomic collinear reactions . . . . . 483--492
C. A. Weatherford and
B. L. Jain An analytic approach to
electron-molecule potentials using STOs 493--502
J. V. Knop and
N. Trinajsti\'c Chemical graph theory. II. On the graph
theoretical polynomials of conjugated
structures . . . . . . . . . . . . . . . 503--520
Au-Chin Tang and
Chia-Chung Sun and
Bei-Foo Li Lie algebra and molecular shell model. I 521--540
Yuan-Sun Kiang Determinant of adjacency matrix and
Kekulé structures . . . . . . . . . . . . 541--547
Yan Guo-Sen The graph theoretical formulas for
determinant expansions . . . . . . . . . 549--555
Milan Randi\'c Symmetry properties of graphs of
interest in chemistry. III.
Homotetrahedryl rearrangement . . . . . 557--577
Mitsuo Satoh and
Toshihiko Taki Electric center of gravity of overlap
charge distribution in impurity-doped
ionic crystals . . . . . . . . . . . . . 579--583
A. Barry Kunz and
R. S. Weidman and
J. Boettger and
G. Cochran Theory of electronic states in
narrow-band materials: Applications to
solids, argon, CuCl, and CdS . . . . . . 585--596
Joseph Oriade Biquadratic quasianalytic methods for
Brillouin zone integration . . . . . . . 597--605
Roland E. Allen and
Harold P. Hjalmarson and
Helmut Büttner and
Peter Vogl and
Donald J. Wolford and
Otto F. Sankey and
John D. Dow Theory of core exciton binding energies
for excitons near interfaces . . . . . . 607--615
Z. W. Gortel and
H. J. Kreuzer Quantum statistical theory of localized
physisorption . . . . . . . . . . . . . 617--628
John Avery and
Per-Johan Òrmen Transferable integrals in a deformation
density approach to crystal orbital
calculations. V. Coupling coefficients
for crystal symmetry functions . . . . . 629--636
M. Kitagawa and
Y. H. Ohtsuki Plasma solitons trailing moving ions . . 637--644
J. L. Fry and
N. E. Brener and
J. D. Mcnutt Electron and positron states on the
(001) surface of paramagnetic chromium 645--649
Joseph Callaway and
S. P. Singhal Scattering theory of defects in solids:
Theory and application to the atomic
vacancy . . . . . . . . . . . . . . . . 651--663
I. Gabbay and
N. H. March Metal surfaces in interaction with
molecular adsorbates . . . . . . . . . . 665--679
J. S. Mccaskill and
N. H. March Dynamics of adatoms interacting with
metals and metal surfaces: The validity
of the description given by Kramers'
equation . . . . . . . . . . . . . . . . 681--693
Arnold M. Karo and
John R. Hardy Shock and reaction dynamics in condensed
materials . . . . . . . . . . . . . . . 695--695
J. Koutecký Some problems of surface quantum
chemistry . . . . . . . . . . . . . . . 696--696
B. Montgomery Pettitt and
Shridhar R. Gadre and
Robert L. Matcha Theoretical Compton profile anisotropics
in molecules and solids. VIII.
Vibrational, rotational, and
temperature-dependent diatomic alkali
halide anisotropics . . . . . . . . . . 697--706
J. W. Mintmire and
J. R. Sabin Local density functional methods in
two-dimensionally periodic systems. I.
The atomic hydrogen monolayer . . . . . 707--713
V. F. Sears and
E. C. Svensson Pair correlations and the condensate
fraction in superfluid $^4$He . . . . . 715--721
Charles P. Enz Weak itinerant magnetism, new
developments: TiBe$_2$ . . . . . . . . . 723--727
Bernd T. Matthias Superconductivity and eutectics . . . . 729--730
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
C. Duprez-Quesnoit Definition of invariant molecular
tensors in an origin change. III.
Comparison of the methods suitable for
the obtainment of invariant tensors for
refraction and the Faraday effect . . . 191--205
Ajit Banerjee and
Jack Simons The coupled-cluster method with a
multiconfiguration reference state . . . 207--216
F. A. Gianturco and
U. T. Lamanna and
F. Battaglia Vibrationally inelastic scattering and
relaxation times in gaseous HF . . . . . 217--236
Jan Linderberg Algebraic Reductions of the Real
Symmetric $4 \times 4$ Secular Problem 237--249
G. G. Dyadyusha and
E. S. Kryachko Algebraic structure of fermion density
matrices. I . . . . . . . . . . . . . . 251--257
P. C. Hiberty Analysis of molecular orbital wave
functions in terms of valence bond
functions for molecular fragments. I.
Theory . . . . . . . . . . . . . . . . . 259--269
Keith McDowell Use of noncanonical orbitals in
many-body perturbation theory . . . . . 271--282
Dilip K. Dutta and
Sankar Sengupta Self-consistent calculation of $1s 2s^3$
S state of helium and heliumlike ions 283--291
J. Katriel and
C. J. Appellof and
E. R. Davidson Mapping between local potentials and
ground state densities . . . . . . . . . 293--300
Renzo Cimiraglia and
Raffaele Resta Study of correlation holes. II. CI
calculations on model polyatomic systems 301--318
I. Ròeggen Antisymmetric product of geminals in the
context of the method of moments . . . . 319--335
W. Ulmer Electronic structure of the metabolites
of cyclophosphamide . . . . . . . . . . 337--359
S. Ya. Ischenko and
V. B. Pavlov-Verevkin New finite-difference method for solving
the pair radial equations of the many
electron perturbation theory . . . . . . 361--372
K. D. Sen and
P. C. Schmidt Static dipole and quadrupole
polarizabilities of alkaline earth atoms 373--376
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Klaus Gustav and
Roland Colditz Suitability of a square step potential
as an oscillator potential . . . . . . . 379--381
Rafie Abu-Eittah and
Rifaat Hilal and
Maher M. Hamed Molecular orbital treatment of
phenylfurans and bifurans . . . . . . . 383--399
Maciej Gutowski and
Ma\lgorzata K\kakol and
Jan Andzelm and
Lucjan Piela Approximate exchange and electrostatic
interaction energies of deformed ions 401--411
Paul J. A. Ruttink Generation of generalized branching
diagram spin functions by Schmidt
orthogonalization of spin-paired
functions . . . . . . . . . . . . . . . 413--426
Elliott H. Lieb and
Stephen Oxford Improved lower bound on the indirect
Coulomb energy . . . . . . . . . . . . . 427--439
Sung Ho Suck The kernel of DWBA transition amplitude
in atom--diatom reactive scattering . . 441--450
Eisaku Miyoshi and
Toshikazu Takada and
Shigeru Obara and
Hiroshi Kashiwagi and
Kimio Ohno Theoretical study of excitation energies
of some CoF$_6^{n-}$ complexes . . . . . 451--461
I. Ortega Blake and
A. Le\'s Magnesium and calcium cation--ligand
interactions within the pseudopotential
approach. II. Cation--GABA interactions 463--475
P. Csavinszky and
C. E. Tarr Addendum to ``Variational principle for
obtaining approximate analytical
solutions of the temperature-perturbed
Thomas--Fermi equation for compressed
atoms'' . . . . . . . . . . . . . . . . 477--481
William J. Taylor Variational treatment of the ground
state of the hydrogenic atom using the
trial function $\varphi = A \exp(-\alpha
r^\nu)$ . . . . . . . . . . . . . . . . 483--484
B. R. De and
A. B. Sannigrahi Comparative study of the structure and
properties of ClF$_2$ and Cl$_3$
radicals by CNDO/2 and INDO methods . . 485--488
Roman F. Nalewajski Erratum . . . . . . . . . . . . . . . . 489--489
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Piercarlo Fantucci and
Stefano Polezzo and
Laura Trombetta Direct energy minimization of
self-consistent electron pair by an
orthogonal transformation of the basis 493--500
R. Gáspár, Jr. and
R. Gáspáar Ab initio molecular fragment
calculations with pseudopotentials. Some
fragments containing nitrogen and oxygen 501--503
G. G. Dyadyusha and
Eugene S. Kryachko Algebraic structure of fermion density
matrices. II . . . . . . . . . . . . . . 505--514
A. K. Mukhopadhyay and
N. G. Mukherjee Self-Consistent methods in Hückel and
extended Hückel theories . . . . . . . . 515--519
Francisco M. Fernández and
Eduardo A. Castro Hypervirial analysis of enclosed quantum
mechanical systems. I. Dirichlet
boundary conditions . . . . . . . . . . 521--532
Francisco M. Fernández and
Eduardo A. Castro Hypervirial analysis of enclosed quantum
mechanical systems. II. von Neumann
boundary conditions and periodic
potentials . . . . . . . . . . . . . . . 533--543
Ludwik Adamowicz Basis set generation for the SCF
calculation . . . . . . . . . . . . . . 545--551
Yves G. Smeyers and
M. Nieves Bellido Internal dynamics of nonrigid molecules.
I. Application to acetone . . . . . . . 553--565
Herbert W. Jones Exact formulas for overlap integrals of
Slater-type orbitals with equal
screening constants . . . . . . . . . . 567--574
Pranawa Deshmukh and
Jan Linderberg Extension of EWMO model to particle-hole
excitations . . . . . . . . . . . . . . 575--584
S. Beran and
Z. Slanina and
D. C. Zidarov Automatic geometry optimization for
molecules with $d$ orbitals. III. The
EHT method with electrostatic
corrections . . . . . . . . . . . . . . 585--591
Sherif El-Basil Additivity of resonance energy in
benzenoid hydrocarbons . . . . . . . . . 593--609
M. V. Basilevsky and
V. M. Ryaboy Direct calculation of resonant states in
reactive scattering. Application to
linear triatomic systems . . . . . . . . 611--635
O. Novaro and
S. Castillo and
W. Ko\los and
A. Le\'s Three-body potential energy terms for
methane trimers . . . . . . . . . . . . 637--648
Charles W. Bauschlicher, Jr. and
Byron H. Lengsfield III Improved CI formula evaluation:
Elimination of the phase determination
at the determinant level for arbitrarily
coupled CSFs . . . . . . . . . . . . . . 649--654
E. Ficocelli Varracchio Effective potential theory of
atom--diatom scattering in the presence
of ``intermediate'' reactive channels 655--671
D. Bonchev Information theory interpretation of the
Pauli principle and Hund rule . . . . . 673--679
I. C. Da Cunha Lima and
A. Ferreira Da Silva and
N. J. Parada Self-Consistent APW--$k \cdot p$ method.
I. Theory . . . . . . . . . . . . . . . 681--691
R. A. Poirier and
R. Daudel and
I. G. Csizmadia Uniform quality Gaussian basis sets for
molecular calculations. III. Charge
optimized basis sets . . . . . . . . . . 693--710
Raymond A. Poirier and
Raymond Daudel and
Imre G. Csizmadia Uniform quality Gaussian basis sets for
molecular calculations. IV. Gradient and
charged optimized basis sets for CH$_4$ 711--718
A. Le\'s and
I. Ortega Blake Erratum . . . . . . . . . . . . . . . . 719--720
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Joseph Oriade The Fermi surface of beryllium . . . . . 721--727
P. S. Ganas Optical oscillator strengths for
isoelectronic ions of nitrogen . . . . . 729--734
Sankar Prasad Bhattacharyya A scaled ``one-electron Hamiltonian''
model for open-shell LCAO--MO--SCF
calculations . . . . . . . . . . . . . . 735--743
Daniel M. Heffernan and
Richard L. Liboff Exact solutions for interacting finite
potential wells . . . . . . . . . . . . 745--753
Geoffrey Hunter Nodeless wave functions and spiky
potentials . . . . . . . . . . . . . . . 755--761
Yu. Dmitriev and
G. Peinel Coupled perturbation theory within the
antisymmetrized product of separated
geminals (APSG) framework . . . . . . . 763--769
J. B. Moffat Structures, stabilities, and energies of
isomerization of some alkyl cyanides and
isocyanides and their corresponding
$\alpha$-cyanocarbonium and
$\alpha$-isocyanocarbonium ions . . . . 771--779
J. Tyrrell and
R. B. Weinstock and
F. Weinhold Bond--antibond analysis of internal
rotation barriers in glyoxal and related
molecules: Where INDO fails . . . . . . 781--791
N. F. Stepanov Unitary transformations with the unitary
operators depending on projection
operators . . . . . . . . . . . . . . . 793--803
Rifaat Hilal Thermal dissociation of 1,2-dioxethane.
I. Charge density distribution along the
reaction path and in different HF
solutions . . . . . . . . . . . . . . . 805--819
Rifaat Hilal Thermal dissociation of 1,2-dioxethane.
II. Quantum topology of the charge
distributions . . . . . . . . . . . . . 821--831
Rifaat Hilal Thermal dissociation of 1,2-dioxethane.
III. Localized molecular-orbital study 833--845
Hans H. Grelland $n$-Local energies as accuracy measures
on approximate wave functions . . . . . 847--857
Jai Singh Dynamic nonlinear Jahn--Teller effect of
the type $E\otimes\epsilon$ . . . . . . 859--871
Hans H. Grelland An Einstein relativistic atomic and
molecular model based on the
Horwitz--Piron--Reuse theory . . . . . . 873--883
Jiri Müller Use of iterative natural orbital method
for calculating energy barrier to
predissociation of the first excited
states of NH$_3$ (3s$^{1, 3}$
A$^{\prime\prime}_2$) . . . . . . . . . 885--889
Józef Lipi\'nski and
Henryk Chojnacki Ghost orbitals in semiempirical methods.
Estimation of basis set superposition
error . . . . . . . . . . . . . . . . . 891--900
O. Atabek and
R. Lefebvre Multichannel quantization and the static
Stark effect . . . . . . . . . . . . . . 901--906
J. P. Daudey and
M. Berrondo Atomic calculations with an effective
one-body potential . . . . . . . . . . . 907--927
Ov. Mekenyan and
D. Bonchev and
N. Trinajsti\'c Algebraic characterization of bridged
polycyclic compounds . . . . . . . . . . 929--955
P. Csavinszky and
R. A. Morrow Theory of the potential of a donor ion
in silicon . . . . . . . . . . . . . . . 957--966
Eduardo A. Castro and
Francisco M. Fernández Some comments about the effective
utilization of off-diagonal hypervirial
relations considering the diagonal
hypervirial relation: Harmonic
oscillator case . . . . . . . . . . . . 967--968
Svante Wold Book Review: \booktitleFactor analysis
in chemistry. E. R. Malinowski and D. G.
Howery. Wiley-Interscience, New York,
1980. 250 pp., Price: \$26.25} . . . . . 969--969
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . 973--973
Giuseppe Del Re Introduction . . . . . . . . . . . . . . 975--976
Lorenzo Mangoni Opening statement . . . . . . . . . . . 977--977
Giuseppe Del Re Binding: a unifying notion or a
pseudoconcept? . . . . . . . . . . . . . 979--984
G. Berthier Comments on the status of the chemical
bond in methods of quantum chemistry . . 985--989
L. Lafourcade Importance of the concept of bond and
binding in the physical chemistry of
solids . . . . . . . . . . . . . . . . . 991--1000
Elvio Cianetti Remarks on technology and bonding . . . 1001--1002
Paolo Ciambelli ``Binding'' technology and fundamental
research: Some cases in catalysis . . . 1003--1010
G. Wedler Experimental evidence on the
chemisorption bond with the
chemisorption on metals . . . . . . . . 1011--1016
R. Kern Experimental evidence on the
chemisorption bond of two- and
one-dimensional boundaries . . . . . . . 1017--1025
G. Wedler and
W. Draxler Influence of the adsorption of hydrogen
on the transport properties of thin
nickel films . . . . . . . . . . . . . . 1027--1030
D. Laforgue-Kantzer State of ions near a cathode: Adions or
adatoms? . . . . . . . . . . . . . . . . 1031--1041
G. Iadonisi and
V. Marigliano Ramaglia and
B. Preziosi Physical approach to chemisorption
through Green's function method . . . . 1043--1056
C. Barbier and
C. Vincent and
G. Del Re Bond polarization in the FeCO system:
Semiempirical MO--SCF (BMV) calculations 1057--1063
E. Borello Metal clusters and surfaces . . . . . . 1065--1081
M. Seel From molecular crystals and organic
polymers to chemisorption processes:
Importance of local interactions . . . . 1083--1098
T. P. Martin Matrix isolated clusters and
microcrystals . . . . . . . . . . . . . 1099--1103
J. M. André and
J. L. Brédas and
J. Delhalle Some aspects of bonding and binding in
polymeric chains . . . . . . . . . . . . 1105--1111
A. Karpfen and
A. Beyer and
P. Schuster Hydrogen bonding in clusters and
molecular crystals . . . . . . . . . . . 1113--1119
David Peters and
Jane Peters Some recent developments in the quantum
theory of hydrogen bonding and other
effects in proteins . . . . . . . . . . 1121--1132
G. Careri and
A. Giansanti and
E. Gratton Molecular aspects of the hydration
process in a globular protein . . . . . 1133--1135
G. Barone Relations between the hydration and the
intermolecular or intramolecular
solute--solute interactions . . . . . . 1137--1138
A. Amore Bonapasta and
M. Bossa and
A. Lapiccirella Potential energy surface of the system
CO + O: An ab initio study on the O CO
bond formation . . . . . . . . . . . . . 1139--1145
C. Sandorfy Rydberg states in chemistry . . . . . . 1147--1156
G. Sbrana and
L. Angeloni and
S. Panerai Spectroscopic properties of
TCNQ--bifluorenylidene 1:1 complex . . . 1157--1160
A. Bertoluzza and
A. Marinangeli and
M. A. Morelli and
R. Simoni Correlations between structure and
properties of materials. X. Anomalous
optical properties and Raman spectra of
glassy ternary
B$_2$O$_3$BaTiO$_3$\bondNa$_2$O
materials . . . . . . . . . . . . . . . 1161--1165
G. Bertholon and
C. Decoret and
M. Perrin and
J. Royer and
A. Thozet and
B. Tinland Geometries of the chemical bonds around
the hydroxyl group in a series of
phenolic compounds . . . . . . . . . . . 1167--1170
Josiane Serre Metal--metal bonds . . . . . . . . . . . 1171--1183
L. Garbato and
P. Manca and
G. Mula Bond model for semiconducting materials 1185--1189
L. Garbato and
P. Manca and
A. Spiga Diamagnetism as a structure and bonding
related property in semiconductors . . . 1191--1196
Vincenzo Barone and
Francesco Lelj and
Nino Russo Nonempirical analysis of unusual
chemical bonds. II. AlH$_2$BH$_4$ and
AlH$_2$C$_3$H$_5$ . . . . . . . . . . . 1197--1201
L. Åsbrink and
C. Fridh and
E. Lindholm Concept of bond in the MO method HAM . . 1203--1206
Alfred Karpfen Convergence problem in ab initio crystal
orbital calculations . . . . . . . . . . 1207--1214
M. M. Mestechkin Erratum . . . . . . . . . . . . . . . . 1221--1221
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
V. D. Gupta Dynamics and conformation of
polypeptides . . . . . . . . . . . . . . 9--21
Ramakrishna V. Hosur and
N. Vasanth Kumar and
Girjesh Govil Protein--Nucleic acid interactions:
Investigations on the peptide backbone
interaction with polynucleotides . . . . 23--32
Ramakrishna V. Hosur and
A. Pohorille Protein backbone interaction with
nucleic acid base pairs: a theoretical
investigation . . . . . . . . . . . . . 33--40
T. Montenay-Garestier and
J. C. Brochon and
C. Hél\`ene Complex formation between
tryptophan-containing peptides and
nucleic acids: Fluorescence decay
studies using synchrotron radiation . . 41--48
Richard Lavery and
Alberte Pullman and
Bernard Pullman Steric accessibility of reactive centers
in B-DNA . . . . . . . . . . . . . . . . 49--62
Nitish K. Sanyal and
Mihir Roychoudhury Studies in some important aspects of RNA
transcription on the basis of
intermolecular energy calculations . . . 63--69
S. Durani and
Nitya Anand A possible basis for structure--function
relationship of estrogens . . . . . . . 71--83
Ratna S. Phadke and
N. Vasanth Kumar and
R. V. Hosur and
Anil Saran and
Girjesh Govil Structure and function of propranolol: a
$\beta$-adrenergic blocking drug . . . . 85--92
Anil K. Lala Cholesterol and phospholipids in
membranes: The hydrogen bonding problem 93--97
Margaret Biswas and
V. S. R. Rao Conformational analysis of some
mannose-containing and milk
oligosaccharides: Correlation of their
shape with inhibitory properties in
antigen/antibody interactions . . . . . 99--121
Kamal Kumar and
Mahesh C. Bindal and
Prithvi Singh and
Satya P. Gupta Effect of molecular size on carbonic
anhydrase inhibition by sulfonamides . . 123--129
J. K. Seydel Mode of action and quantitative
structure--activity relationship of
sulfonamides in biological systems of
different complexity (enzymes, bacteria,
rat, and human) . . . . . . . . . . . . 131--150
S. Raghunathan and
Vasantha Pattabhi Structure--Activity relationships in
auxins . . . . . . . . . . . . . . . . . 151--158
Nitish K. Sanyal and
Mihir Roychoudhury and
Rajendra P. Ojha Biological activity of the nucleoside
analogs: a theoretical study . . . . . . 159--166
V. Kothekar Specificity and molecular mechanism of
abortificient action of prostaglandins 167--178
Nitish K. Sanyal and
Upendra Kumar and
Mihir Roychoudhury Interaction energy studies for the
specificity of transcription . . . . . . 179--183
Subhendu Ghosh and
Anjali Mookerjee Estimation of binding sites from the
adsorption profile of complexed DNA . . 185--198
K. K. Kannan and
M. Ramanadham Structure, refinement, and function of
human carbonic anhydrase-B . . . . . . . 199--209
S. Jayaraman and
N. Yathindra Probing possible left- and right-handed
poly(dinucleotide) helical conformations
from (n--h) plots. models for
polysequential nucleotides . . . . . . . 211--230
W. Andrzej Sokalski Theoretical model for exploration of
catalytic activity of enzymes and design
of new catalysts: CO$_2$ hydration
reaction . . . . . . . . . . . . . . . . 231--240
R. Malathi and
N. Yathindra Virtual bond probe to study ordered and
random coil conformations of nucleic
acids . . . . . . . . . . . . . . . . . 241--257
Richard Lavery and
Bernard Pullman Molecular electrostatic potential on the
surface envelopes of macromolecules:
B-DNA . . . . . . . . . . . . . . . . . 259--272
Gita Subba Rao and
R. S. Tyagi and
R. K. Mishra Calculation of the minimum energy
conformation of acetylcholine using a
global optimization technique . . . . . 273--279
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
T. V. Marchenko and
V. M. Lipkin and
O. Yu. Chertov and
E. D. Sverdlov and
Yu. A. Ovchinnikov DNA-dependent RNA polymerase from \em E.
coli: Structure investigation . . . . . 283--289
E. V. Grishin Structure and function of \em Buthus
eupeus scorpion neurotoxins . . . . . . 291--298
J. Langlet and
P. Claverie and
F. Caron and
J. C. Boeuve Interactions between nucleic acid bases
in hydrogen bonded and stacked
configurations: The role of the
molecular charge distribution . . . . . 299--338
Henryk Chojnacki and
Józef Lipi\'nski and
W. Andrzej Sokalski Potential energy curves in complementary
base pairs and in model hydrogen bonded
systems . . . . . . . . . . . . . . . . 339--346
V. N. Balaji Energy calculations on helical
polypeptides: Structure of polyglycine
II . . . . . . . . . . . . . . . . . . . 347--356
Anil Saran and
Lalit N. Patnaik Molecular orbital studies on nucleoside
antibiotics. IV. conformation of
3'-deoxyadenosine (cordycepin) and
3'-amino-3'-deoxyadenosine . . . . . . . 357--367
C. Th. Pedersen and
J. Oddershede and
J. R. Sabin Semiempirical studies on 1,2- and
1,3-tetrathiofulvalenes . . . . . . . . 369--371
V. P. Gupta and
V. D. Gupta and
C. Mehrotra Study of molecular polarizabilities of
some amino and polyamino acids . . . . . 373--376
R. K. Mishra and
K. Bhaumik and
A. Srivastava and
S. S. Chaudhary Van der Waals force between two
localized clusters of bosons . . . . . . 377--383
M. L. Soni and
R. C. Kapoor Some thermodynamic parameters for
hydroxy amino acids: Bicine and tricine 385--391
Kizashi Yamaguchi Theoretical studies of photo-oxidative
cleavage reactions of nitrogen-activated
C\doublebondC double bonds of enamines,
indoles, and tryptamines . . . . . . . . 393--406
Manju Bansal and
Goutam Gupta Structure factor calculations of various
DNA duplexes . . . . . . . . . . . . . . 407--417
D. V. S. Jain and
Vijay Gombar Binding of leucomycin and its
derivatives to \em E. coli ribosomes . . 419--427
I. Lukovits Comparative studies on drug-receptor
binding of phenylethylamine derivatives
using calculated group contribution
constants . . . . . . . . . . . . . . . 429--438
Anil Saran Conformation of nucleoside antibiotics 439--447
R. Chidambaram Neutron elastic scattering studies of
biological molecules and complexes . . . 449--459
Yu. A. Ovchinnikov Ionophores and channels . . . . . . . . 461--478
Shambhu D. Varma Superoxide and lens of the eye: a new
theory of cataractogenesis . . . . . . . 479--484
C. L. Khetrapal Application of NMR of oriented systems
in biochemistry and biophysics . . . . . 485--494
Sudipto Das and
Gaurishanker Singhal Effect of change of water structure on
the phase transition of liposomes of
dipalmitoyl phosphatidylcholine . . . . 495--504
U. Seydel and
B. Lindner Application of the laser microprobe mass
analyzer (LAMMA) to qualitative and
quantitative single cell analysis . . . 505--512
Yash P. Myer and
A. Pande and
J. Pande and
K. K. Thallam and
A. F. Saturno and
Balbir C. Verma Cytochrome c: Ascorbate reduction site
and possible electron-transfer path . . 513--521
S. Gurnani and
G. Datta and
N. B. Mulchandani and
G. Sen and
S. K. Mehta and
S. Sengupta Interaction of tylophorinidine with
lysozyme . . . . . . . . . . . . . . . . 523--531
V. G. Tatake Significance of the electron trap
parameters of glow curves of
photosynthetic membranes . . . . . . . . 533--541
Anna Psoda and
B. Kierdaszuk and
A. Pohorille and
M. Geller and
J. T. Kusmierek and
D. Shugar Interaction of the mutagenic base
analogs O$^6$-methylguanine and
N$^4$-hydroxycytosine with potentially
complementary bases . . . . . . . . . . 543--554
Manjubala S. Talekar and
Subhash V. Talekar Mechanism of chromosome banding: a
phenomenological approach . . . . . . . 555--566
B. C. Panda Active transport in the light of
thermodynamics of open systems . . . . . 567--571
David Shugar and
Krystyna Szcz\ke\'sniak Tautomerism of pyrimidines and purines
in the gas phase and in low-temperature
matrices, and some biological
implications . . . . . . . . . . . . . . 573--585
Anonymous Announcements . . . . . . . . . . . . . 589--590
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
P. Modrak Calculation of the density of states of
tight-binding $d$ band for simple cubic
lattice . . . . . . . . . . . . . . . . 591--600
El\.zbieta Radzio-Andzelm Investigation of intermolecular
interactions based on the atomic
statistical model . . . . . . . . . . . 601--612
C. V. Prasad and
K. Sundaram Impact of lone pairs on the conformation
and configuration statistics of
poly(lactic acid) chains . . . . . . . . 613--621
Francisco M. Fernández and
Eduardo A. Castro Hypervirial analysis of enclosed quantum
mechanical systems. III. Unsymmetrical
boundary conditions . . . . . . . . . . 623--632
Hafez Kobeissi and
Mounzer Dagher and
Mohamad Adel Alameddine Explicit expression of the
Franck--Condon factors in terms of the
potentials of the two states . . . . . . 633--644
P. C. Hariharan and
Herbert E. Popkie and
Joyce J. Kaufman Molecular calculations with the
nonempirical ab initio MODPOT, VRDDO,
and MODPOT/VRDDO procedures. XII.
Carcinogenic 3-methylcholanthrene and
its metabolites using a MERGE technique 645--653
J. Almlöf and
A. V. Nemukhin and
A. Heiberg Treatment of excited states in the
CASSCF method: Application to BO . . . . 655--667
G. Kluge and
M. Scholz Chemistry of excited states. XI.
Interpretation of photoelectron spectra
by final state single CI method within
semiempirical formalisms . . . . . . . . 669--682
F. Beleznay and
S. Suhai and
J. Ladik Interaction between polymers: Dispersion
energy of two infinite linear chains . . 683--692
U. Marini and
Bettolo Marconi and
N. H. March Relativistic theory of binding energies
of heavy positive ions . . . . . . . . . 693--704
Gian Franco Tantardini and
Massimo Simonetta Ab initio valence bond calculations. XI.
Pyridine: Ground and ionized states . . 705--715
J. Patrick Tatum Calculations concerning Kato's equations 717--745
B. S. Sudhindra and
J.-H. Fuhrhop Intermolecular interactions in porphin
dimers: a quantum mechanical study . . . 747--753
Anne Marie Sapse and
Grace Snyder and
Angelo V. Santoro Ab initio SCF study of guanidine and
substituted guanidines . . . . . . . . . 755--762
Z. Mari\'c and
M. Popovi\'c-Bo\vzi\'c and
Z. Nikolovski Generalized Racah method for the
evaluation of CFP for mixed electronic
configurations . . . . . . . . . . . . . 763--774
Per-Olov Löwdin Addendum to ``Quantum theory as a trace
algebra'' . . . . . . . . . . . . . . . 775--776
P. E. S. Wormer Note on the Matsen and Pauncz proof of
the S$_n$-U(n) duality . . . . . . . . . 777--778
Jack Simons The Siegert methods in resonance
scattering: Relation to L$^2$ methods 779--780
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
R. A. Thuraisingham and
G. Bandarage Explicitly correlated configuration
interaction wave functions for the He
atom using correlated Gaussians . . . . 781--783
Hans-Jörg Hofmann and
Gustav Peinel and
Christine Krebs and
Cornelius Weiss Construction of hydration shells for the
tautomeric forms of heterocycles based
on electrostatic potentials . . . . . . 785--792
M. H. Ang and
K. Yates and
I. G. Csizmadia and
R. Daudel Relationship of correlation energy and
size . . . . . . . . . . . . . . . . . . 793--806
V. Raina and
K. V. Sane and
R. P. Saxena and
P. K. Srivastava Estimation of dissociation energy of
alkali diatomics using an extended
Linderberg relation . . . . . . . . . . 807--816
I. Ròeggen Electron correlation described by an
extended geminal model . . . . . . . . . 817--833
Nimrod Moiseyev Study of predissociation resonances by
the complex coordinate method . . . . . 835--842
Hiroshi Kashiwagi and
Shigeru Obara Ab initio molecular orbital calculation
of Fe-porphine with a double zeta basis
set . . . . . . . . . . . . . . . . . . 843--859
F. A. Matsen and
C. J. Nelin Spin-Free quantum chemistry. XXII.
Multiconfiguration self-consistent field
theory . . . . . . . . . . . . . . . . . 861--878
L. Scheire and
R. Rotthier and
P. Phariseau MSW--SCF--X$\alpha$ studies of some
silicon compounds. I. Iminosilicon
(HNSi) . . . . . . . . . . . . . . . . . 879--885
Kamal Bhattacharyya and
Sankar Prasad Bhattacharyya Limiting behavior of the ratio of
$<r_{12}^{-1}>$ and $<r_1^{-1}>$ in the
helium sequence . . . . . . . . . . . . 887--889
Joseph Oladipo Oriade Positron band structures for beryllium 891--896
Osamu Matsuoka Methods of composite molecular wave
functions. I. Variational principle and
multiconfiguration SCF theory . . . . . 897--908
J. C. Facelli and
R. H. Contreras Inclusion of hydrogen $p$ orbitals in
the semiempirical calculation of NMR
parameters. III: INDO CHF calculations
of orbital and dipolar contributions to
spin--spin coupling constants involving
protons . . . . . . . . . . . . . . . . 909--919
Silvano Romano Monte-Carlo simulation of water solvent
with biomolecules: Serines with
reaction-field correction . . . . . . . 921--926
R. G. Wilson and
C. S. Sharma Studies in Löwdin's partitioning
technique in quantum theory. I.
Invertibility of the operator K . . . . 927--932
I. C. Da Cunha Lima and
A. Ferreira Da Silva and
N. J. Parada Self-Consistent APW--$k \cdot p$ method.
II. Application to NaCl . . . . . . . . 933--949
M. A. J. Michels Evaluation of angular integrals in
rotational invariants . . . . . . . . . 951--952
Nirad Gopal Mukerjee and
Pratip Ray Simplification of an earlier MCSCF
procedure for CI expansions involving
orbital excitations . . . . . . . . . . 953--953
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Hideo Fukutome Unrestricted Hartree--Fock theory and
its applications to molecules and
chemical reactions . . . . . . . . . . . 955--1065
Krishnan Raghavachari and
John A. Pople Calculation of one-electron properties
using limited configuration interaction
techniques . . . . . . . . . . . . . . . 1067--1071
P. S. Ganas Electron impact excitation cross
sections for O II . . . . . . . . . . . 1073--1076
Y. K. Ho Improved Hylleraas calculations for
ground state energies of lithium
ISO--electronic sequence . . . . . . . . 1077--1082
P. C. Hariharan and
Joyce J. Kaufman and
Carlo Petrongolo Electrostatic molecular potential
contour maps generated from ab initio
MODPOT/VRDDO/MERGE wave functions of
carcinogenic 3-methylcholanthrene and
its metabolites . . . . . . . . . . . . 1083--1095
R. Lochmann and
G. Peinel and
T. Weller Molecular electrostatic potentials from
PCILO wave functions . . . . . . . . . . 1097--1105
Jules W. Moskowitz and
M. H. Kalos A new look at correlations in atomic and
molecular systems. I. Application of
fermion Monte Carlo variational method 1107--1119
C. Dal Cappello and
C. Tavard Compton profiles for ejected electrons:
Determination of momentum densities . . 1121--1125
P. Murilo Oliveira and
B. Maffeo MS X$_\alpha$ method and
transition-state procedure . . . . . . . 1127--1139
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
I. B. Bo\vzovi\'c and
J. Delhalle and
M. Damnjanovi\'c A posteriori symmetry analysis of
polymer electronic band structures . . . 1143--1163
Sankar PrasadBhattacharyya and
Debashis Mukherjee A hybrid technique of orthonormality
constrained orbital optimization in SCF
calculations . . . . . . . . . . . . . . 1165--1177
A. V. Luzanov and
G. E. Whyman Structure and spin-purity conditions for
reduced density matrices of arbitrary
order . . . . . . . . . . . . . . . . . 1179--1199
Per--olov Löwdin and
Jean--Louis Calais and
Jacques M. Calazans Simple derivation of conditions for
instability in the Hartree--Fock and
projected Hartree--Fock schemes . . . . 1201--1215
Herbert W. Jones Computer-generated formulas for
two-center Coulomb integrals over
Slater-type orbitals . . . . . . . . . . 1217--1224
T. \vSolmajer and
D. Kocjan and
D. Had\vzi Catecholamine interaction with anionic
sites---A model study . . . . . . . . . 1225--1231
W. Witschel Ordered products of exponential
operators by similarity transformations 1233--1241
Paul Westhaus Connections between perturbation theory
and the unitary transformation methods
of deriving effective Hamiltonians . . . 1243--1253
K. Balasubramanian Symmetry simplifications of space types
in configuration interaction induced by
orbital degeneracy . . . . . . . . . . . 1255--1271
Kamal Bhattacharyya Variants of Rayleigh--Schrödinger
perturbation theory---a new look . . . . 1273--1284
A. Bruceñta and
P. Vermeulin and
P. Archirel and
G. Berthier Exponential transformation of molecular
orbitals. II. General formulation for
UHF calculations and application to
diatomics and molecular fragments . . . 1285--1300
Hiroshi Nakatsuji and
Kimihiko Hirao Cluster expansion of the wave function.
Electron correlations in singlet and
triplet excited states, ionized states,
and electron attached states by SAC and
SAC--CI theories . . . . . . . . . . . . 1301--1313
Anjuli S. Bamzai and
B. M. Deb Internal stresses and chemical binding
in the H molecule . . . . . . . . . . . 1315--1329
Seven Larsson and
Olle Mårtensson Book Review: \booktitleCatalysis in
chemistry and biochemistry. Theory and
experiment. Jerusalem symposia on
quantum chemistry and biochemistry. Vol.
12. Edited by B. Pullman. Reidel,
Dordrecht, 1979. Price (cloth): \$85.00.
ISBN 90-277-1039-2} . . . . . . . . . . 1331--1331
Jean-Louis Calais Book Review: \booktitleChimie quantique
structural et éléments de spectroscopie
théorique. By A. Julg. Office des
publications universitaires, Alger, 1978 1331--1332
Jeans-Louis Calais Book Review: \booktitleQuantum Theory of
Polymers. Edited by J.-M. André, J.
Delhalle, and J. Ladik. NATO advanced
study Institutes series C, Volume 39.
Reidle, Dordrecht and Boston, 1978 . . . 1332--1332
Jean-Louis Calais Book Review: \booktitleElectrons and
Phonons in Layered Crystal Structures.
Edited by T. J. Wietling and M.
Schluter. Physics and Chemistry of
Materials with Layered Structures,
Volume 3 D. Reidel, Dordrecht and
Boston, 1979 . . . . . . . . . . . . . . 1332--1333
Hans Siegbahn Book Review: \booktitleReactive
Intermediates in the Gas Phase,
Generation and Monitoring. Edited by D.
W. Setser. Academic, New York, 1979 . . 1333--1334
Olle Martensson Book Review: \booktitleCarcinogenesis:
Fundamental Mechanisms and Environmental
Effects. Edited by B. Pullman, P. O. P.
Ts'o, and H. Gelboin. The Jerusalem
Symposia on Quantum Chemistry and
Biochemistry. Vol. 13. Reidel,
Dordrecht, 1980. ISBN 90-277-1171-2 . . 1334--1334
Piotr Froelich Book Review: \booktitleAb Initio
Calculations --- Methods and
Applications in Chemistry. By Petr
\vCársky and Miroslav Urban. Lecture
Notes in Chemistry No. 16.
Springer-Verlag, Berlin, 1980. ISBN
3-540-10005-9 . . . . . . . . . . . . . 1334--1335
Anonymous Announcement . . . . . . . . . . . . . . 1337--1337
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Tetsuro Oie and
Gerald M. Maggiora and
Ralph E. Christoffersen and
David J. Duchamp Development of a flexible intra- and
intermolecular empirical potential
function for large molecular systems . . 1--47
P. Graf and
E. L. Mehler Evaluation of small Gaussian basis sets
for ab-initio calculations on
biologically active molecules . . . . . 49--61
P. Graf and
E. L. Mehler Direct determination of improved
contraction coefficients by a
least-squares approach . . . . . . . . . 63--71
A. M. Sapse and
C. S. Russell and
G. Snyder Self-consistent field calculations on
2-aminomethyl-3-carboxymethyl pyrrole, a
substrate analog of PBG deaminase
evidence of intramolecular hydrogen
bonding . . . . . . . . . . . . . . . . 73--80
Patricia R. Laurence and
Colin Thomson Ab-initio calculations of charge
transfer interactions involving ascorbic
acid and its metabolites . . . . . . . . 81--93
Gilda H. Loew and
Michael T. Poulsen Quantum chemical studies of aflatoxins:
Metabolism and carcinogenic activity . . 95--107
N. Gresh and
C. Etchebest and
O. de la Luz Rojas and
A. Pullman A theoretical study of the selective
alkali and alkaline-earth cation binding
properties of valinomycin . . . . . . . 109--116
R. Ramani and
Russell J. Boyd Ab-initio molecular orbital study of the
cis/trans conformations of the peptide
bond . . . . . . . . . . . . . . . . . . 117--127
C. L. Chatterjee and
Anil Saran Molecular orbital studies on nucleoside
antibiotics V. Conformation of
pyrazofurins . . . . . . . . . . . . . . 129--138
H. Broch and
D. Cabrol and
D. Vasilescu Implications of aminoacyladenylate
conformations in the prebiotic
polypeptide synthesis . . . . . . . . . 139--148
A. H. Lowrey and
P. C. Hariharan and
Joyce J. Kaufman Molecular calculations with the
nonempirical ab-initio MODPOT /VRDDO
/MERGE procedures. XIV.
2,6-dimethyl-N-nitroso morpholine and
its $\alpha$-OH isomers: Conformations
and electrostatic molecular potential
contour maps . . . . . . . . . . . . . . 149--160
Krystyna Zakrzewska and
Richard Lavery and
Bernard Pullman The electrostatic potential of a model
phospholipid monolayer . . . . . . . . . 161--170
Richard Lavery and
Sylvie Corbin and
Alberte Pullman The electrostatic molecular potential of
tRNA$^{Phe}$. V. The influence of
counterion binding on the potential and
the steric accessibility . . . . . . . . 171--183
Paul G. Mezey Manifold theory of multidimensional
potential surfaces . . . . . . . . . . . 185--196
Fu Xiao-Yuan and
Su Shu-Jun Calculation of energies of protonation
and tautomerization of methyl histamines
and their relationship with pK$_a$
values and biological activities . . . . 197--200
B. Vernon Cheney and
Dominic A. Zichi Effects of N-protonation on the
electronic structure of morphine and
naloxone . . . . . . . . . . . . . . . . 201--219
Steve Scheiner Proton transfers in hydrogen-bonded
systems V. Analysis of electronic
redistributions in (N$_2$H$_7$)$^+$ . . 221--229
G. A. Jeffrey and
H. Maluszynska Hydrogen-bonding geometry and patterns
in carbohydrates and amino acids . . . . 231--239
Shunsuke Meshitsuka and
Gary M. Smith and
Albert S. Mildvan Proton NMR studies of the histidine
residues and of bound ATP on rabbit
muscle pyruvate kinase . . . . . . . . . 241--245
Raj K. Gupta and
Jeffrey L. Benovic NMR probes of the spatial arrangement of
substrates at the active site of
creatine kinase . . . . . . . . . . . . 247--256
Robert P. Sheridan and
Raj K. Gupta $^1$H nuclear relaxation study of the
aniline-binding site in human hemoglobin 257--264
Peter R. C. Gascoyne An electron spin resonance investigation
of amine models for the
protein--methylglyoxal interaction . . . 265--270
L. L. van Zandt Damping of DNA vibration modes by
viscous solvents . . . . . . . . . . . . 271--276
Belinda J. Wagner and
Chanchal K. Mitra and
Ramaswamy H. Sarma Structure of DNA oligonucleotides . . . 277--285
M. Sundaralingam and
E. Westhof Structural motifs of the nucleotidyl
unit and the handedness of
polynucleotide helices . . . . . . . . . 287--306
Stephen Bone and
Joyce Eden and
Ronald Pethig Electrical properties of proteins as a
function of hydration and NaCl content 307--316
H. Stanley Bennett Muscle contraction and enzymatic action:
Challenges to quantum chemistry . . . . 317--329
Robert P. Sheridan and
Raj K. Gupta Spectroscopic studies of
neocarzinostatin and its chromophore: UV
inactivation and mercaptan activation 331--346
G. Biczó and
I. Lukovits Hunting of strange electronic states and
structures in solids and biopolymers . . 347--357
Victor I. Danilov and
Józef S. Kwiatkowski and
Bogdan Lesyng and
Valery I. Poltev Effect of water on the tautomeric
equilibrium of 2-oxopyridine. A Monte
Carlo simulation study . . . . . . . . . 359--364
Richard D. Moore The insulin transduction system: A
biophysical model for mitogenesis . . . 365--371
Patricia H. Reggio and
Harel Weinstein and
Roman Osman and
Sid Topiol Molecular determinants for binding of
methylenedioxytryptamines at 5-HT/LSD
receptors . . . . . . . . . . . . . . . 373--384
D. W. Urry and
C. M. Venkatachalam and
K. U. Prasad and
R. J. Bradley and
G. Parenti-Castelli and
G. Lenaz Conduction processes of the gramicidin
channel . . . . . . . . . . . . . . . . 385--399
Paul G. Seybold and
Richard Vestewig and
John D. Scribner Relationships between carcinogenicity,
mutagenicity, and theoretical reactivity
indices for polycyclic aromatic
hydrocarbons . . . . . . . . . . . . . . 401--408
Masayuki Shibata and
Thomas Kieber-Emmons and
Shibani Dutta and
Robert Rein A comparative analysis of the stability
of the chymotrypsin charge triad . . . . 409--417
Joyce J. Kaufman Strategy for computer-generated
theoretical and quantum chemical
prediction of toxicity and toxicology
(and pharmacology in general) . . . . . 419--439
Sidney W. Fox Origins of the protein synthesis cycle 441--454
G. L. Findley and
S. P. McGlynn Geometry and evolution . . . . . . . . . 455--461
M. Randic Graph theoretical characterization of
the dendritic fields . . . . . . . . . . 463--479
Anonymous Abstracts . . . . . . . . . . . . . . . 481--482
Anonymous Introduction . . . . . . . . . . . . . . vii--vii
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
E. Bright Wilson John Hasbrouck Van Vleck (1899--1980) 1--3
Anonymous Bernd T. Matthias . . . . . . . . . . . 5--19
Maurice G. Sheppard and
Karl F. Freed Third-order quasidegenerate many-body
perturbation theory calculations for
valence state correlation energies of
the nitrogen and oxygen atoms and their
ions . . . . . . . . . . . . . . . . . . 21--31
Hideo Fukutome and
Katsufumi Hashimoto Characterization of the two-body
correlation structures in a molecular
many-electron wave function . . . . . . 33--59
J. \vC\^\i\vzek and
R. Pauncz and
E. R. Vrscay The use of the concept of quasispin for
the study of physical and chemical
properties of alternant conjugated
hydrocarbons . . . . . . . . . . . . . . 61--62
Gregory Born and
Isaiah Shavitt A unitary group formulation of
open-shell electron propagator theory 63--63
Ernest R. Davidson Qualitatively significant effects of
electron correlation . . . . . . . . . . 65--68
Juergen Hinze and
Fak. F. Chemie Developments in the calculation of
electronic wavefunctions for molecules:
MCSCF, CI, and numerical SCF for
molecules . . . . . . . . . . . . . . . 69--90
Hans Lischka and
Ron Shepard and
Franklin B. Brown and
Isaiah Shavitt New implementation of the graphical
unitary group approach for
multireference direct configuration
interaction calculations . . . . . . . . 91--100
Ruben Pauncz Studies in the configuration interaction
method. I. Combinatorial aspects of the
downward-Robb algorithm . . . . . . . . 101--111
J. V. Ortiz and
Brian Weiner and
Yngve Öhrn The AGP wavefunction and its relation to
other descriptions of electronic
structure . . . . . . . . . . . . . . . 113--128
Richard L. Lozes and
Brian Weiner and
Yngve Öhrn Invariance transformations and AGP
optimization . . . . . . . . . . . . . . 129--131
Erland Sangfelt and
Osvaldo Goscinski and
Nils Elander and
Henry Kurtz An analysis of the AGP and projected AGP
wavefunctions . . . . . . . . . . . . . 133--141
Henry A. Kurtz and
Nils Elander and
Osvaldo Goscinski and
Erland Sangfelt On the energy optimization of the AGP
wavefunction. The ground state of the Be
atom . . . . . . . . . . . . . . . . . . 143--149
Danny L. Yeager and
Jeppe Olsen and
Poul Jòrgensen The evaluation of MCRPA (MCTDHF)
electronic excitation energies,
oscillator strengths, and
polarizabilities: Application to O$_2$ 151--162
F. A. Matsen Particle-hole Gel'fand states and
quasidegenerate perturbation theory . . 163--175
Keith Mcdowell Assessing the quality of a wavefunction
using quantum Monte Carlo . . . . . . . 177--181
Leighton E. Mckeen and
Everett G. Larson Symmetry-decomposed reduced transition
operators for degenerate atomic states
--- Their generation and their utility 183--188
L. A. Curtiss and
D. J. Frurip Ab initio molecular orbital calculations
on hydrogen bonding in binary
water-alcohol mixtures:
(CH$_3$OH)$_2$(H$_2$O), (CH$_3$OH)
(H$_2$O)$_2$, and
(CF$_3$CH$_2$OH)(H$_2$O) . . . . . . . . 189--197
Joyce J. Kaufman and
P. C. Hariharan and
Herbert E. Popkie Additional new computational strategies
for ab initio calculations on large
molecules . . . . . . . . . . . . . . . 199--201
Frank L. Tobin and
P. C. Hariharan and
Joyce J. Kaufman and
Richard S. Miller Ab initio MODPOT/VRDDO/MERGE
calculations on energetic compounds. I.
Mechanism of initiation of cationic
polymerization from electrostatic
molecular potential contour maps . . . . 203--216
J. Delhalle and
J. M. Andre and
L. Piela and
L. Z. Stolarczyk Potential use of the unit cell arbitrary
concept to evaluate long-range
interactions in quantum mechanical
studies of model polymers . . . . . . . 217--217
D. P. Vercauteren and
J. G. Fripiat and
J. M. André Symmetry dilemmas in oxocarbons . . . . 219--224
Massimo Simonetta and
Mario Raimondi and
Gian Franco Tantardini New problems for ab-initio valence bond
theory . . . . . . . . . . . . . . . . . 225--229
J. L. Brédas and
R. R. Chance and
R. H. Baughman and
R. Silbey Nonempirical studies of the electronic
properties of highly conducting polymers 231--241
A. J. Heeger and
A. G. Macdiarmid Semiconducting and metallic polymers:
From quantum chemistry to new technology 243--249
L. S. Cederbaum and
H. Köppel and
W. Domcke Multimode vibronic coupling effects in
molecules . . . . . . . . . . . . . . . 251--267
J. A. Pople and
H. B. Schlegel and
R. Krishnan and
D. J. Defrees and
J. S. Binkley and
M. J. Frisch and
R. A. Whiteside and
R. F. Hout and
W. J. Hehre Molecular orbital studies of vibrational
frequencies . . . . . . . . . . . . . . 269--278
Paul G. Mezey The isoelectronic and isoprotonic energy
hypersurface and the topology of the
nuclear charge space . . . . . . . . . . 279--285
Herbert W. Jones Computer-generated formulas for hybrid
integrals over Slater-type orbitals . . 287--291
Yuan-Sun Kiang Partition technique and molecular graph
theory . . . . . . . . . . . . . . . . . 293--304
Chia-Chung Sun and
Bei-Foo Li and
Au-Chin Tang Lie algebra and molecular shell model.
II . . . . . . . . . . . . . . . . . . . 305--320
Shoon K. Kim A general theory of matrix
transformation and its application to
quantum mechanical problems . . . . . . 321--329
Kenneth D. Jordan Recent developments in electron-molecule
scattering . . . . . . . . . . . . . . . 331--340
Steven M. Valone and
Devarajan Thirumalai and
Donald G. Truhlar Dispersion-equation approach to
obtaining complex optical potentials for
electron scattering . . . . . . . . . . 341--353
C. A. Nicolaides and
Y. Komninos and
Th. Mercouris Theory and calculation of resonances
using complex coordinates . . . . . . . 355--367
N. O. Folland Dynamical derivation of microscopic
stress tensors . . . . . . . . . . . . . 369--379
J. Robert Buchler and
Manuel Barranco Phase-coexistence in partially
degenerate nuclear matter . . . . . . . 381--384
Chin Chui Tai and
Geoffrey Hunter An exact one-electron model of atomic
structure: The helium atom ground state 385--385
P. Csavinszky Introduction of the shell structure with
gradient expansion corrections into the
Thomas--Fermi--Dirac energy density
functional for neutral atoms . . . . . . 387--391
Ajit J. Thakkar and
Nancy J. Moore Electronic extracule densities . . . . . 393--400
José R. Leite and
Adalberto Fazzio and
Marco A. P. Lima and
A. M. Dias and
Abel Rosato and
E. Segre The variational cellular method for
quantum mechanical applications:
Calculations of the ground and excited
states of F$_2$ and Ne$_2$ molecules . . 401--408
Robert A. Donnelly An approximate density matrix energy
functional . . . . . . . . . . . . . . . 409--417
B. D. El-Issa Green's functions in multiple scattering
theory . . . . . . . . . . . . . . . . . 419--428
Miguel Castro and
Jaime Keller and
Pilar Mareca Bonding in the MO$_2$ transition-metal
diatomic molecule . . . . . . . . . . . 429--435
Joel N. Schulman and
John D. Dow On the theory of the KVV Auger spectrum
of Li . . . . . . . . . . . . . . . . . 437--443
Masaru Tsukada and
Toshiharu Hoshino Electronic structure of vacancy and
chemisorptive bond on Si(111) surface by
the DV--X$\alpha$ cluster calculation 445--455
Luiz M. Brescansin and
A. Fazzio MS--X$\alpha$: Treatment for native
defects in GaSb . . . . . . . . . . . . 457--457
N. E. Brener and
J. L. Fry and
R. A. Johnson Matrix elements in the analytic
tetrahedron method . . . . . . . . . . . 459--468
Otto F. Sankey and
Roland E. Allen and
John D. Dow Effects of the environment on Frenkel
core-exciton energies . . . . . . . . . 469--476
John Avery and
Per-Johan Òrmen and
Donald Mullen Transferable integrals in a deformation
density approach to crystal orbital
calculations. VII. Crystal field theory
using measured densities and potentials 477--486
A. Barry Kunz Properties of narrow band insulators . . 487--498
P. C. Pattnaik and
J. L. Fry and
N. E. Brener and
G. Fletcher Use of ATM in evaluating spin-density 499--505
P. Kuivalainen and
J. Sinkkonen and
T. Stubb Magnetic polarons in magnetic
semiconductors . . . . . . . . . . . . . 507--519
Donald R. Beck On the incorporation of local
correlation effects into ionic solids 521--538
G. Fletcher High-temperature superconductivity in
CdS: A theoretical investigation . . . . 539--544
W. A. Little Criteria for the design of an excitonic
superconductor . . . . . . . . . . . . . 545--554
A. B. Rives and
F. Weinhold Natural hybrid orbitals: ab initio SCF
and CI results for CO and NiCO . . . . . 555--555
Anonymous Subsymposium on scattering by many-body
systems and related computational
methods . . . . . . . . . . . . . . . . 557--557
Jan Linderberg Multiple surface molecular motion: A
$t$-matrix approach . . . . . . . . . . 559--581
David Wardlaw and
Paul Brumer State densities and time delay in
molecular collisions . . . . . . . . . . 583--594
Roman F. Nalewajski and
Roman Pastewski Normalized kinetic field potentials for
the atom-diatom reactions. Testing the
collinear surfaces . . . . . . . . . . . 595--610
H. Elgersma and
G. C. Schatz A quasiclassical trajectory study of
mode specific reaction rate enhancements
in H $+$ H$_2$O (v$_1$ v$_2$ v$_3$)
$\rightarrow$ OH $+$ H$_2$ . . . . . . . 611--619
Kenichi Fukui and
Akitomo Tachibana and
Koichi Yamashita Toward chemodynamics . . . . . . . . . . 621--632
Kenichi Fukui Variational principles in a chemical
reaction . . . . . . . . . . . . . . . . 633--642
David A. Micha Cumulant expansion of time-correlation
functions for collisional energy
transfer . . . . . . . . . . . . . . . . 643--652
Eduardo Vilallonga and
David A. Micha Time-correlation function approach to
molecular anharmonicity in hyperthermal
atom-molecule collisions . . . . . . . . 653--661
J. I. Casaubon and
R. D. Piacentini and
A. Salin Molecular treatment of atomic collisions
in the keV/amu energy range: Application
to the Li$^{3+}$\bondH system . . . . . 663--670
C. Bottcher Numerical solution of the time-dependent
Schrödinger equation with Coulomb
interactions . . . . . . . . . . . . . . 671--682
H. J. Kreuzer Kinetic equations for physisorption . . 683--694
Ch. Obcemea and
P. Froelich and
E. J. Brändas Generalized virial relations and the
theory of subdynamics . . . . . . . . . 695--702
Vladimir Z. Kresin and
William A. Lester, Jr. A new adiabatic approach to the
photodissociation of polyatomic
molecules . . . . . . . . . . . . . . . 703--714
M. R. Flannery Ion-ion recombination in dilute and
dense plasmas . . . . . . . . . . . . . 715--727
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Per-Olov Löwdin and
Yngve Öhrn Introduction . . . . . . . . . . . . . . 1--2
Barry Simon Large orders and summability of
eigenvalue perturbation theory: a
mathematical overview . . . . . . . . . 3--25
Ji\vrí \vCí\vzek and
Edward R. Vrscay Large order perturbation theory in the
context of atomic and molecular
physics---interdisciplinary aspects . . 27--68
Per-Olov Löwdin Partitioning technique, perturbation
theory, and rational approximations . . 69--92
Carl M. Bender Perturbation theory in large order for
some elementary systems . . . . . . . . 93--104
Tai Tsun Wu Large-Order perturbation theory . . . . 105--118
J. E. Avron Bender--Wu formulas and classical
trajectories: Higher dimensions and
degeneracies . . . . . . . . . . . . . . 119--124
Harris J. Silverstone Unified derivation of the perturbation
series for the real and imaginary parts
of the energy of hydrogen in the Stark
effect and of the negatively anharmonic
oscillator . . . . . . . . . . . . . . . 125--131
William P. Reinhardt Padé summations for the real and
imaginary parts of atomic Stark
eigenvalues . . . . . . . . . . . . . . 133--146
Alain Pellegatti and
Ji\vrí \vCí\vzek and
Josef Paldus Numerical estimates of the convergence
of the Rayleigh--Schrödinger perturbation
expansions for the energy levels of
various models of the benzene molecule 147--151
B. G. Adams and
J. \vCí\vzek and
J. Paldus Representation theory of so (4,2) for
the perturbation treatment of
hydrogenic-type Hamiltonians by
algebraic methods . . . . . . . . . . . 153--171
N. N. Khuri Failure of strong asymptotic conditions
in four-dimensional field theories . . . 173--177
C. K. Au Perturbation theory via the Ricatti
equation . . . . . . . . . . . . . . . . 179--190
R. Damburg and
R. Propin Double wells . . . . . . . . . . . . . . 191--193
S. Graffi Meaning of the perturbation theory for a
class of multiple-well anharmonic
oscillators . . . . . . . . . . . . . . 195--197
Evans M. Harrell II Estimating tunneling phenomena . . . . . 199--207
Anonymous Workshop on perturbation theory at large
order: List of participants . . . . . . 209--211
Per-Olov Löwdin and
Jean-Louis Calais and
Osvaldo Goscinski Preface . . . . . . . . . . . . . . . . 215--215
M. R. Hayns Relevance of the techniques of quantum
chemistry in materials science and
related areas . . . . . . . . . . . . . 217--229
Jean-Louis Calais Is quantum chemistry concerned with
materials science? . . . . . . . . . . . 231--237
Lawrence J. Dunne and
Leon Combs Towards a molecular theory of phase
transitions in fatty acid monolayers . . 239--250
P. Corrêa De Mello and
M. Hehenberger and
M. C. Zernert Converging SCF calculations on excited
states . . . . . . . . . . . . . . . . . 251--258
Erkki J. Brändas and
Leon L. Combs and
Nestor S. Correia Size consistency corrections for
configurational interaction calculations 259--267
Osvaldo Goscinski Some properties of reduced density
matrices, correlated and uncorrelated,
for pure and mixed states . . . . . . . 269--273
Per-Olov Löwdin On the axioms of quantum theory
formulated as a trace algebra . . . . . 275--353
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Per-Olov Löwdin and
Jean-Louis Calais and
Osvaldo Goscinski Density functional theory . . . . . . . 357--357
Joseph Oriade Electronic structure of beryllium . . . 359--367
Brian Weiner and
Osvaldo Goscinski Superoperator approach to propagator
approximations . . . . . . . . . . . . . 369--398
Yu. B. Malykhanov Variational-Perturbation theory in the
LCAO-MO method for closed-shell
molecules . . . . . . . . . . . . . . . 399--410
K. Balasubramanian Symmetry groups of chemical graphs . . . 411--418
Alfredo M. Simas and
Art J. Thakkar and
Vedene H. Smith, Jr. Momentum space properties of various
orbital basis sets used in quantum
chemical calculations . . . . . . . . . 419--429
Anne Skancke and
Colin Thomson Ab initio calculations of the electronic
structures of Dimethylnitrosamine (DMN)
and its Metabolite
Hydroxydimethylnitrosamine (HDMN): a
possible intermediate in carcinogenesis
by DMN . . . . . . . . . . . . . . . . . 431--443
B. Vernon Cheney Structural factors affecting aryl
hydrocarbon hydroxylase induction by
dibenzo-p-dioxins and dibenzofurans . . 445--463
Jiri Müller Configuration interaction calculations
of the valence and the inner valence
levels of the CS molecule . . . . . . . 465--473
Yorihiko Sasaki and
Shigehiro Konaka and
Takao Iijima and
Masao Kimura Small-angle electron scattering and
electron density in carbon dioxide . . . 475--485
G. Wesenberg and
F. Weinhold Coupling of internal rotations in
propanelike molecules . . . . . . . . . 487--509
M. Levy and
J. P. Perdew In defense of the Hohenberg--Kohn
theorem and density functional theory 511--513
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
John Avery and
Per-Johan Òrmen and
Ibha Chatterjee Transferable integrals in a deformation
density approach to crystal
calculations. I. Crystal harmonics and
their properties . . . . . . . . . . . . 515--542
Toshitaka Terasaka and
Kazuyoshi Sakamoto Note on calculations by hypervirial
relations and sufficient conditions for
these relations: Box potential and
harmonic oscillator models . . . . . . . 543--556
M. Trsic and
W. G. Laidlaw Ab initio Hartree--Fock--Slater
calculation of Tetrathiafulvalene (TTF)
and the TTF$^{1+}$ and TTF$^{2+}$ ions 557--563
Lawrence C. Snyder and
Zelda R. Wasserman and
Jules W. Moskowitz Stability and bonding of disilyne and
its isomers: a generalized valence
bond-effective potential study . . . . . 565--579
K. Balasubramanian Spectra of chemical trees . . . . . . . 581--590
B. Weiner General linear group approach to
bivariational problems . . . . . . . . . 591--610
Hidekazu Hamano Variational solutions of a first-order
perturbation equation . . . . . . . . . 611--616
Paul Westhaus Connections between perturbation theory
and the Van Vleck transformation:
Illustrative calculations on the
perturbed harmonic oscillator . . . . . 617--632
Stanislav Biskupi\vc and
Vladimír Kvasni\vcka Construction of an effective Hamiltonian
for open-shell molecular systems . . . . 633--645
Milan Randi\'c and
Vladimir Katovi\'c Symmetry properties of chemical graphs.
IV. Rearrangement of
tetragonal-pyramidal complexes . . . . . 647--663
B. R. De and
S. Bhattacharjee and
A. B. Sannigrahi CNDO/2 and INDO studies of structure and
relative stability of a series of
H\,AB--H\,BA systems of mixed first- and
second-row composition . . . . . . . . . 665--669
Francisco M. Fernández and
Eduardo A. Castro Trivial off-diagonal Hellmann--Feynman
formulas . . . . . . . . . . . . . . . . 671--672
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Francisco M. Fer\'nndez and
Eduardo A. Castro Hyperviral extension for energies of
parameter-dependent systems . . . . . . 673--676
P. G. Mezey and
G. Del Re and
P. Otto and
S. Suhai and
J. Ladik Charge transfer and induced polarization
in model peptide--ion complexes . . . . 677--697
Raymond Daudel and
Raymond A. Poirier and
Imre G. Csizmadia Uniform quality Gaussian basis sets for
molecular calculations. V. Property
optimization: a study on H$_2$O . . . . 699--710
R. Lochmann and
Th. Weller Calculation of periodic molecular
systems with perturbed periodicity
within the PCILO framework. I. Method 711--716
Hanno Essén Periodic table of the elements and the
Thomas--Fermi atom . . . . . . . . . . . 717--726
Zlatko Ba\vci\'c and
Jack Simons Complex coordinate rotation calculation
of branching ratios . . . . . . . . . . 727--739
Francisco M. Fernández and
Eduardo A. Castro Virial theorem and boundary conditions
for approximate wave functions . . . . . 741--751
P. Malinowski and
A. C. Tanner and
K. F. Lee and
B. Linder Calculation in $K$ space of integrals
arising in the theory of van der Waals
forces . . . . . . . . . . . . . . . . . 753--765
Anonymous Announcement . . . . . . . . . . . . . . 767--768
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Sherif El-Basil Novel graph-theoretical approach to
estimating the relative importance of
individual Kekulé valence structures. I.
Simple catacondensed systems . . . . . . 771--778
Sherif El-Basil Novel graph-theoretical approach to
estimating the relative importance of
individual Kekulé valence structures. II.
Benzenoid systems having four to seven
fused benzene rings:
``Pseudodegenerate'' states . . . . . . 779--792
Sherif El-Basil Novel graph-theoretical approach to
estimating the relative importance of
individual Kekulé valence structures.
III. Nonalternate and nonbenzenoid
hydrocarbons . . . . . . . . . . . . . . 793--797
R. A. Poirier and
R. Daudel and
P. G. Mezey and
I. G. Csizmadia Ab initio calculations on
sulfur-containing compounds. I. Uniform
quality basis sets for sulfur: Total
energies and geometries of H$_2$S . . . 799--811
I. László CNDO/2 calculations of relaxation and
reconstruction of diamond and silicon
[111] surfaces . . . . . . . . . . . . . 813--822
R. J. Black and
G. E. Stedman Diagram approach to group algebraic
methods . . . . . . . . . . . . . . . . 823--831
P. Birner and
H.-J. Hofmann Critical examination of approximate LCAO
MO methods. I. Reasons for the failure
of the CNDO and INDO methods in
theoretical conformational analysis of
conjugated compounds . . . . . . . . . . 833--843
M. P. Das Calculation of relaxed orbital binding
energies in atoms: Zinc and cadmium . . 845--849
Sankar Prasad Bhattacharyya Semiempirical molecular orbital
calculations on octahedral aquo
complexes of transition metal ions:
$\sigma$-donor ability of water . . . . 851--855
Kamal Bhattacharyya Feenberg scaling and higher-order
invariants in Rayleigh--Schrödinger
perturbation theory . . . . . . . . . . 857--860
Katsufumi Hashimoto Charge and spin correlation structures
of conjugated $\pi$ systems: Analysis of
full CI wave functions of the PPP
Hamiltonian . . . . . . . . . . . . . . 861--874
Francisco M. Fer\'nndez and
Eduardo A. Castro Hypervirial analysis of enclosed quantum
mechanical systems. IV. Further comments 875--884
Hans H. Grelland and
Jan Almlöf Reduced local energy as a criterion for
the accuracy of approximate
Hartree--Fock wave functions.
Application to H$_2$O and CH$_4$ . . . . 885--897
P. Csavinszky Theory of the electron distribution in
compressed atoms at high temperatures 899--903
Manas Banerjee and
Sankar Prasad Bhattacharyya Scaled one-electron Hamiltonian model
for open-shell LCAO--MO--SCF
calculations: Comparison with the
restricted open-shell method of Roothaan 905--915
R. S. Day and
J. Ladik Cluster CPA calculations for infinite
and half--infinite chains and
applications to coupled polymer chains 917--926
Eduardo V. Ludeña and
Vladimiro Mujica Virial fragments and the Hohenberg--Kohn
functional . . . . . . . . . . . . . . . 927--935
Robert J. Swenson Comment on hypervirial relations for
bounded systems . . . . . . . . . . . . 937--938
Trygve Ulf Helgaker Simple derivation of the potential
energy gradient for an arbitrary
electronic wave function . . . . . . . . 939--940
Sten Lunell Book Review: \booktitleUnderstanding
physical chemistry. By Arthur W.
Adamson, Benjamin/Cummings, 1980. Price:
\$9.95} . . . . . . . . . . . . . . . . 941--941
Anonymous Announcements . . . . . . . . . . . . . 943--943
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
P. G. Abdul-Ahad and
G. A. Webb Interpretation of the antitumour
activity of some diacridines . . . . . . 945--965
Leszek Z. Stolarczyk Molecular tight-binding method. I.
Many-electron method for hole bands of
molecular crystals . . . . . . . . . . . 967--991
Leszek Z. Stolarczyk Molecular tight-binding method. II. One-
and many-electron method for excess
electron bands of molecular crystals . . 993--1001
V. Kvasni\vcka Permutation-Group classification and
description of the Feynman--Goldstone
diagrams . . . . . . . . . . . . . . . . 1003--1017
V. K. Fedyanin and
L. V. Yakushevich Particlelike excitations in the
polypeptide chain model . . . . . . . . 1019--1028
Ji\vrí Krechl and
Josef Kuthan Molecular orbital study on the active
center of lactate dehydrogenase . . . . 1029--1040
Geoffrey Hunter and
Chin Chiu Tai Variational marginal amplitudes . . . . 1041--1050
P. Jolly and
K. V. Sane and
R. P. Saxena and
P. K. Srivastava Some remarks on the use of rational
functions as variational functions . . . 1051--1055
G. A. Gallup Transformation of spin projected Slater
determinants under orbital permutation 1057--1060
F. Smet and
A. Van Groenendael Équation matricielle de Hartree--Fock
permettant de déterminer la
$n^{\mbox{\small i{\`e}me}}$ harmonique.
(French) [Hartree--Fock matrix equation
allowing determination of the $n$-th
harmonic] . . . . . . . . . . . . . . . 1061--1078
Herbert W. Jones Evaluation of two-center overlap and
Coulomb integrals derived from
Slater-type orbitals . . . . . . . . . . 1079--1089
Klaus Gustav and
Roland Colditz Potential adaption: Use of polynomials
as anharmonic oscillator potentials . . 1091--1095
Francisco M. Fernandez and
Eduardo A. Castro Some comments about tensor virial
theorem and linear transformations . . . 1097--1103
P. G. Abdul-Ahad and
G. A. Webb Quantitative structure activity
relationships for some antitumor
platinum(II) complexes . . . . . . . . . 1105--1115
S. I. Easa and
F. N. Yousif Long-Range interaction coefficients
between H, He$^+$, He, and Li$^+$ . . . 1117--1121
Eugene S. Kryachko Matrix analysis of $N$-representability
necessary conditions . . . . . . . . . . 1123--1125
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
K. M. Karunakaran and
Ralph E. Christoffersen Explicitly correlated configuration
interaction studies using spherical
Gaussians. I. Theoretical considerations 1--9
K. M. Karunakaran and
Ralph E. Christoffersen Explicitly correlated configuration
interaction studies using spherical
Gaussians. II. Exploratory studies on
LiH . . . . . . . . . . . . . . . . . . 11--21
Hafez Kobeissi and
Mahmoud Korek Analytic expression of the rotation
harmonics in the vibration--rotation
wave function of a diatomic molecule . . 23--29
Klaus Gustav and
Roland Colditz Vibronic coupling of electronic states.
II. Mathematical description of the
model . . . . . . . . . . . . . . . . . 31--36
Nohad Gresh Carcinogenicity of naphthylamines: a
theoretical study of the stacking
interaction of 1- and
2-naphthylnitrenium ions with guanine,
adenine, and the dinucleoside
monophosphate
cytidyl-(3$^\prime$-5$^\prime$)-guanosine 37--48
J. O. Oriade Evaluation of positron annihilation in
Beryllium . . . . . . . . . . . . . . . 49--67
Julio Marañón and
Horacio Grinberg and
Norma Sbarbati Nudelman Charge-transfer character of the
intermolecular hydrogen bond in singlet
and triplet excited electronic states of
the adenine--thymine base pair . . . . . 69--72
B. P. Chakraborty Morse matrix elements: An asymptotic
expansion treatment . . . . . . . . . . 73--88
A. Mondragón and
I. Ortega Blake Proton transference in hydrogen bonded
systems. I. Uracil tautomerism . . . . . 89--100
Paul G. Mezey Level set topology of the nuclear charge
space and the electronic energy
functional . . . . . . . . . . . . . . . 101--114
A. Toro Labbe and
J. Maruani Application of the theory of symmetry of
nonrigid molecules to the calculation of
the conformational dependences of the
torsional potential and dipole moment of
acetone-related molecules . . . . . . . 115--125
S. Rettrup and
C. R. Sarma and
J. P. Dahl Molecular point group adaptation of
spin--free configurations . . . . . . . 127--148
I. Ròeggen Electron correlation described by
extended geminal models: The EXGEM 2 and
EXGEM 3 models . . . . . . . . . . . . . 149--168
P. Otto and
J. Ladik Intermolecular and intramolecular
interactions calculated with ab initio
perturbative configuration interaction
method using strongly localized orbitals 169--182
R. G. Wilson and
C. S. Sharma Studies in Löwdin's partitioning
technique in quantum theory. II.
Operators $T$ and $\Omega$ . . . . . . . 183--190
Akitomo Tachibana ``Stable'' quasistationary state: New
solution of the time-dependent
Schrödinger equation . . . . . . . . . . 191--197
N. Gresh and
P. Claverie and
A. Pullman Computations of intermolecular
interactions: Expansion of a
charge-transfer energy contribution in
the framework of an additive procedure.
Applications to hydrogen-bonded systems 199--215
Olle Mårtensson Book Review: \booktitleApplications of
photochemistry in probing biological
targets. Edited by A. M. Tometsko and F.
W. Richards, Ann. New York Academy of
Sciences, New York, NY, 1980. Vol. 346.
Price: \$88.00} . . . . . . . . . . . . 217--217
Anonymous Announcement . . . . . . . . . . . . . . 219--219
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
R. D. Kent and
M. Schlesinger Two-body operator matrix elements for
pure and mixed orbital configurations in
the unitary group approach . . . . . . . 223--239
A. C. Hurley Analysis of the covalent bond: One
center floating functions for the
hydrogen molecule ion . . . . . . . . . 241--251
Józef Lipi\'nski and
Jerzy Leszczy\'nski Derivation of theoretical formulas for
resonance integrals from Heisenberg
equation of motion . . . . . . . . . . . 253--263
Luci Martins Viana and
Yuji Takahata PCILO study of the conformation of
20-oxopregnane hormones . . . . . . . . 265--274
Egon S. Nielsen and
Jack Simons Coordinate rotated TDHF excitation
energies Li$^{-}$ $^1$S $\rightarrow$
$^1$P . . . . . . . . . . . . . . . . . 275--288
Renato Colle and
Oriano Salvetti Remarks on the use of the average
occupation numbers in the SCF process
for open shell systems . . . . . . . . . 289--292
Piotr Piecuch Invariance properties of the multipole
expansion . . . . . . . . . . . . . . . 293--298
J. B. Moffat Structures, stabilities, and energies of
isomerization of $\alpha$-cyano and
$\alpha$-isocyano carbanions . . . . . . 299--306
Kamal Bhattacharyya Generalized Euler transformation in
extracting useful information from
divergent (asymptotic) perturbation
series and the construction of Padé
approximants . . . . . . . . . . . . . . 307--330
J. Brocas and
C. Rusu Longuet-Higgins groups of XeF$_6$ . . . 331--350
P. Karadakov and
O. Castaño Instabilities of the symmetry-adapted
Restricted-Hartree--Fock ground state in
infinite polyenes. I. Singlet
instabilities . . . . . . . . . . . . . 351--365
O. Castaño and
P. Karadakov Instabilities of the symmetry-adapted
restricted-Hartree--Fock ground state in
infinite polyenes. II. Nonsinglet
instabilities . . . . . . . . . . . . . 367--383
K. Balasubramanian Method for constructing isomerization
reactions . . . . . . . . . . . . . . . 385--395
Katsufumi Hashimoto Unrestricted-Hartree--Fock wave
functions approximating low-lying
covalent states of ring $\pi$ systems 397--414
R. Gáspár, Jr. and
R. Gáspáar Ab initio molecular calculations with
pseudopotentials: Calculations of
double-zeta quality on ethylene,
acetylene, and water . . . . . . . . . . 415--420
R. Gáspár and
R. Gáspár, Jr. Ab initio molecular calculations with
pseudopotentials: Higher quality
calculations on Li$_2$, LiH, and BeH$_2$ 421--427
E. Donati and
E. A. Castro and
F. M. Fernández Calculation of total molecular energies
from an approximate relation between SCF
orbital, atomic electronic repulsion,
and total SCF energies . . . . . . . . . 429--431
Eduardo A. Castro and
Enrique J. Vasini Omission in a comparative study of the
structure and properties of ClF$_2$ and
Cl$_3$ radicals by CNDO/2 and INDO
methods . . . . . . . . . . . . . . . . 433--434
B. R. De and
A. B. Sannigrahi Electronic structure of triatomic
interhalogens . . . . . . . . . . . . . 435--440
Danail Bonchev and
Alexandru T. Balaban and
Milan Randi\'c The graph center concept for polycyclic
graphs . . . . . . . . . . . . . . . . . 441--441
Hans Ågren Book Review: \booktitleSpin--orbit
coupling in molecules. By W. C.
Richards, H. P. Trivedi, and D. L.
Cooper Clarendon Press, Oxford, 1981 . . 443--443
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Nils Elander and
Magnus Rittby and
Erkki Brändas Dilated Weyl theory applied to a set of
$N$-coupled singular second-order
differential equations . . . . . . . . . 445--457
Kizashi Yamaguchi Orbital symmetry, orbital stability, and
orbital pairing rules for organic
reactions in the ground state . . . . . 459--484
L. N. Christophorov and
V. V. Gorbach and
V. N. Kharkyanen Kinetic theory of bridge processes . . . 485--496
John M. Cullen and
Michael C. Zerner Localized bond model for molecular
energy to fourth order in perturbation
theory . . . . . . . . . . . . . . . . . 497--535
Ricardo Ferreira and
Marcelo A. F. Gomes Electronic aspects of enzymatic
catalysis . . . . . . . . . . . . . . . 537--545
A. Sawaryn and
J. S. Yadav Ab initio studies on the nonplanarity of
a peptide unit: Calculations on model
compounds . . . . . . . . . . . . . . . 547--556
A. I. Panin Method of recurrent construction of
Löwdin spin-adapted wave functions. I.
Addition and subtraction operators . . . 557--573
G. Náray-Szabó Electrostatic effect on catalytic rate
enhancement in serine proteinases . . . 575--582
Murray F. Teitell and
J. Lawrence Fox MO study of flavin reduction . . . . . . 583--594
E. Clementi and
G. Corongiu B-DNA structural determination of Na$^+$
counterions at different humidities,
ionic concentrations, and temperatures 595--630
D. Volkmann and
B. \.Zrawski and
D. Heidrich Theoretical investigation of the
electrophilic attack. IX. Ab initio
study of the C$_2$H$_4$$\cdot$HF
molecular complex . . . . . . . . . . . 631--637
Theresa Julia Zielinski STO-3G study of uracil, thymine,
5-fluorouracil, 5-methoxyuracil, and
their 4-hydroxytautomeric forms . . . . 639--647
A. M. Sapse and
G. Snyder and
A. V. Santoro and
L. Herzig Self consistent field MO studies of the
vinylguanidinium ion . . . . . . . . . . 649--655
Eugene S. Kryachko Classification of molecular symmetry by
framework groups . . . . . . . . . . . . 657--659
Eugene S. Kryachko Homogeneity characteristic of molecular
electronic energies . . . . . . . . . . 661--662
Julia G. Vassileva The fourth international colloquium on
physical and chemical information
transfer in the regulation of
reproduction and ageing . . . . . . . . 663--663
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Chia-Chung Sun and
Jing-Chang Zhang and
Guang-Zhu Jin and
Wei-Guo Sun Symmetry analysis of cycloadditions and
electrocyclic reactions . . . . . . . . 665--679
Y. G. Smeyers and
A. Hernández-Laguna Further calculations on the internal
rotation spectrum of phenol . . . . . . 681--690
P. Ruelle and
C. Sandorfy Electrostatic potential around
halogenated anesthetics. Acidic
hydrogen; chlorine vs. fluorine . . . . 691--707
Nohad Gresh and
Alberte Pullman Theoretical study of the interaction of
nonactin with Na$^+$, K$^+$, and NH . . 709--716
John Avery and
Zhen-Yi Wen Angular integrations in $m$-dimensional
spaces and hyperspherical harmonics . . 717--738
André Julg and
Alain Allouche Theoretical study of the adsorption of
silver atoms on the (111) face of
silicon . . . . . . . . . . . . . . . . 739--752
Sankar Prasad Bhattacharyya and
Debashis Mukherjee and
Debendra Madhab Bhattacharyya and
Priyotosh Khan Convergence behavior of some orbital
optimization procedures . . . . . . . . 753--759
A. A. Ovchinnikov and
A. E. Belinskii and
I. A. Misurkin and
I. I. Ukrainskii Peierls instability and vibrational
spectra of polyacetylene . . . . . . . . 761--774
Manas Banerjee and
Sankar Prasad Bhattacharyya Molecular inversion in the $n$ $\pi$*
states: a theoretical investigation of
some model systems in a semiempirical
molecular orbital framework . . . . . . 775--782
Wlodzislaw Duch and
Jacek Karwowski Symmetric group graphical approach to
the direct configuration interaction
method . . . . . . . . . . . . . . . . . 783--824
G. F. Kventsel Peierls- and Mott-type instabilities in
one-dimensional chains---coexistence or
contradiction . . . . . . . . . . . . . 825--835
Sven Larsson and
Richard Crossley Calculation of the $^4$S $^4$P$^0$
spectrum of lithiumlike ions by the
Hylleraas method . . . . . . . . . . . . 837--849
Katsufumi Hashimoto Relation of the charge and spin
correlation functions to the structures
of $\pi$ electron wave functions in
alternant hydrocarbons . . . . . . . . . 851--862
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
B. F. Minaev and
Z. M. Muldahmetov and
I. S. Irgibaeva and
T. O. Tlepbergenov and
D. M. Kizhner Quantum chemical calculation of
phosphorescence microwave double
resonance spectra . . . . . . . . . . . 863--869
S. K. Ghosh and
B. M. Deb Quantum fluid dynamics of many-electron
systems in three-dimensional space . . . 871--888
William L. Luken Evaluation of the second-order reduced
density matrix for correlated electronic
wave functions . . . . . . . . . . . . . 889--902
Milan Trsic and
Kim Wagstaff and
William G. Laidlaw Electronic structure and bonding of the
pentasulfur hexanitride (S$_5$N$_6$)
molecule . . . . . . . . . . . . . . . . 903--910
Leszek Z. Stolarczyk and
Lucjan Piela Direct calculation of lattice sums. A
method to account for the crystal field
effects . . . . . . . . . . . . . . . . 911--927
Peter R. Surján and
Gábor Náray-Szabó and
István Mayer Conformational analysis by bond orbitals
with delocalization corrections:
Rotation of the ser-195 side chain in
$\alpha$-chymotrypsin . . . . . . . . . 929--938
Michael C. Böhm Reorganization effects in the
photoelectron spectra of transition
metal compounds: A Green's function
study in the framework of a variable
INDO Hamiltonian . . . . . . . . . . . . 939--970
John A. Olson and
David A. Micha Electronic state representations at
molecular potential pseudocrossings . . 971--988
J. A. Alonso and
D. J. González and
L. C. Balbás Study of an approximate relation between
the energy of an atom and the electronic
potential at the nucleus . . . . . . . . 989--997
Sylvette Besnainou and
James Stone and
Jean-Claude Diels Coherent multiphoton absorption:
Dependency on the relative phase of two
successive pulses . . . . . . . . . . . 999--1003
Maria C. Donnamaria and
Eduardo A. Castro and
Francisco M. Fernández Calculation of diamagnetic
susceptibilities from the
Thomas--Fermi--Amaldi theory for ions 1005--1011
K. Balasubramanian Symmetry operators of generalized wreath
products and their applications to
chemical physics . . . . . . . . . . . . 1013--1031
P. Karadakov and
O. Castaño New derivation of (in)stability
conditions for projected Hartree--Fock
solutions . . . . . . . . . . . . . . . 1033--1036
Livjeet Kaur Diamagnetic shielding constants of
first-row atoms: Studies with a
piecewise exponentially decaying
electron density function . . . . . . . 1037--1039
H. Bernhard Schlegel Ab initio molecular orbital study of the
tautomerism of 4-hydroxy-2-pyridinone 1041--1047
T. T. Nguyen-Dang and
R. F. W. Bader and
H. Essén Some properties of the Lagrange
multiplier $\mu$ in density functional
theory . . . . . . . . . . . . . . . . . 1049--1058
Jack D. Cowan Spontaneous symmetry breaking in large
scale nervous activity . . . . . . . . . 1059--1082
Jean-Louis Calais Book Review: \booktitleQuantum dynamics
of molecules: The new experimental
challenge to theorists. Edited by R. G.
Woolley. NATO Advanced Study Institute
Series B57, Plenum, New York and London,
1980 . . . . . . . . . . . . . . . . . . 1083--1084
Jean-Louis Calais Book Review: \booktitleSpin
Eigenfunctions: Construction and use. By
Ruben Pauncz. Plenum, New York and
London, 1979 . . . . . . . . . . . . . . 1083--1084
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Philip W. Payne Matrix element factorization in the
unitary group approach for configuration
interaction calculations . . . . . . . . 1085--1152
J. Muszy\'nska and
D. Papierowska and
J. Pipin and
W. Wo\'znicki Bounds to atomic properties: Electric
polarizabilities of lithium
isoelectronic sequence ions . . . . . . 1153--1175
A. I. Panin Method of recurrent construction of
Löwdin spin-adapted wave functions. II.
Local representation of
creation--annihilation operators . . . . 1177--1188
S. Noor Mohammad and
A. J. Hopfinger Treatment of hydrogen bonding within
CNDO/2 and MINDO /3: CNDO /2H and MINDO
/3H . . . . . . . . . . . . . . . . . . 1189--1207
Chia-Chung Sun and
Wei-Guo Sun and
Jing-Chang Zhang and
Guang-Zhu Jin Symmetry analysis of sigmatropic
rearrangements . . . . . . . . . . . . . 1209--1220
John P. Lowe Theoretical analysis of K-region and
bay-region indicators of carcinogenicity 1221--1247
Douglas E. Magnoli and
Joseph R. Murdoch Obtaining self-consistent wave functions
which satisfy the virial theorem . . . . 1249--1262
A. Requena and
R. Peña and
A. Serna Perturbation for a rigid rotator in an
electric field . . . . . . . . . . . . . 1263--1270
Peter Politzer and
Timothy R. Proctor Calculated properties of some possible
vinyl chloride metabolites . . . . . . . 1271--1279
J. Paldus and
M. J. Boyle Cluster analysis of the full
configuration interaction wave functions
of cyclic polyene models . . . . . . . . 1281--1305
K. B. Lipkowitz and
D. B. Boyd Announcement . . . . . . . . . . . . . . 1307--1307
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Dan W. Urry Henry Eyring (1901--1981): A
20th-century architect of cathedrals of
science . . . . . . . . . . . . . . . . 1--3
John P. Lowe Theoretical study of relations between
bay-region and K-region indices of
carcinogenicity . . . . . . . . . . . . 5--13
George Bakale and
Richard D. McCreary and
Earle C. Gregg Quasifree electron attachment to
carcinogens . . . . . . . . . . . . . . 15--25
Albert Szent-Györgyi Biological oxidation and cancer . . . . 27--30
Dan W. Urry and
Tina L. Trapane and
Kari U. Prasad Molecular structure and ionic mechanisms
of an ion-selective transmembrane
channel: Monovalent versus divalent
cation selectivity . . . . . . . . . . . 31--40
V. Denner and
F. Kaiser Phase transition behavior of a greater
membrane model . . . . . . . . . . . . . 41--57
A. M. Findley and
G. L. Findley The generalized genetic code. A note on
order-isomorphism/order-equivalence
relations . . . . . . . . . . . . . . . 59--63
Ramaswamy H. Sarma Structures of DNA double helix . . . . . 65--80
George R. Pack Theory of ion effects on DNA
conformation: A high-salt model . . . . 81--101
Sylvie Corbin and
Richard Lavery and
Bernard Pullman The molecular electrostatic potential of
DNA: The effect of countercation
screening on various allomorphic forms 103--110
H. Broch and
D. Cabrol and
D. Vasilescu Electrostatic properties of some
sulfur-containing radioprotectors . . . 111--123
B. E. Hingerty and
S. Broyde Base displacement in AAF and AF modified
dCpdG: \em syn and \em anti guanine . . 125--136
Peter R. C. Gascoyne and
Martyn C. R. Symons and
Jane A. Mclaughlin and
Albert Szent-Györgyi Free radicals produced in the
interaction of cysteine with carbonyls
of biological relevance . . . . . . . . 137--143
Anil Saran and
M. M. Dhingra Structure of the intermediate species of
the photoreaction cycle of rhodopsin . . 145--156
Tetsuro Oie and
Gerald M. Maggiora and
Ralph E. Christoffersen Structural characterization of a
special-pair chlorophyll dimer model of
P700 . . . . . . . . . . . . . . . . . . 157--171
P. Hochmann and
S. P. Mcglynn and
G. L. Findley Ionization energy correlations for
alkyl-substituted chromophores . . . . . 173--179
Koichiro Matsuno A theoretical construction of
protobiological synthesis: From amino
acids to functional protocells . . . . . 181--193
Sidney W. Fox and
Tadayoshi Nakashima and
Aleksander Przybylski and
Robert M. Syren The updated experimental proteinoid
model . . . . . . . . . . . . . . . . . 195--204
David E. Nichols and
Herschel J. R. Weintraub Effects of steric interactions on models
of charge-transfer complexes: A
preliminary report . . . . . . . . . . . 205--211
Enrico Clement and
Giorgina Corongiu Charge transfer in nucleic acids . . . . 213--221
Tetsuro Oie and
Gilda H. Loew and
Stanley K. Burt and
J. Stephen Binkley and
Robert D. MacElroy Ab initio study of catalyzed and
uncatalyzed amide bond formation as a
model for peptide bond formation:
Ammonia-formic acid and ammonia-glycine
reactions . . . . . . . . . . . . . . . 223--245
Anil Saran and
Lalit N. Patnaik Molecular orbital studies on nucleoside
antibiotics. VI. Conformation of
5-vinyl- and
5-ethynyl-$2^\prime$-deoxyuridines . . . 247--257
P. C. Hariharan and
Victor Lewchenko and
Walter S. Koski and
Joyce J. Kaufman Quantum chemical calculations for
understanding and predicting toxicity.
I. Ab initio MODPOT/VRDDO calculations
and electrostatic molecular potential
contour maps of organophosphorus
anticholinesterases . . . . . . . . . . 259--274
Victor Lewchenko and
P. C. Hariharan and
Walter S. Koski and
Joyce J. Kaufman Quantum chemical calculations for
understanding and predicting toxicity.
II. The phosphorylation step in the
inhibition of ache by organophosphorus
anticholinesterases . . . . . . . . . . 275--280
V. Kothekar Conformational and quantum chemical
studies on prostaglandins . . . . . . . 281--288
Richard L. Lozes and
John R. Sabin Localized electronic excitation in a
hydrogen bond . . . . . . . . . . . . . 289--296
Anne Marie Sapse and
Grace Snyder An ab initio study of the reaction
pathway between a mitomycin fragment
model and ammonia . . . . . . . . . . . 297--305
Peter Politzer and
Winston L. Hedges A study of the reactive properties of
the chlorinated ethylenes . . . . . . . 307--319
M. J. Spark and
D. A. Winkler and
P. R. Andrews Conformational analysis of folates and
folate analogues . . . . . . . . . . . . 321--333
Richard B. Brandt and
Mark E. Brandt and
Michael E. April and
Colin Thomson Potential transition-state inhibitors of
glyoxalase. I . . . . . . . . . . . . . 335--343
P. R. Andrews and
M. N. Iskander and
G. P. Jones and
D. A. Winkler Design of transition-state analogues for
GABA-transaminase . . . . . . . . . . . 345--353
Carol A. Venanzi and
Harel Weinstein and
Georgina Corongiu and
Enrico Clementi The solvent effect in enzyme--substrate
interactions: Models of carboxypeptidase 355--365
Joy Behi and
Stephen Bone and
Hywel Morgan and
Ronald Pethig Effect of deuterium-hydrogen exchange on
the electrical conduction in lysozyme 367--374
Edwin L. Sibert III and
John S. Hutchinson and
William P. Reinhardt and
James T. Hynes Local mode energy transfer: Ebb and flow 375--383
Sven Larsson Electron transfer in biological systems 385--397
Herbert A. Pohl Natural cellular electrical resonances 399--409
K. Zakrzewska and
A. Pullman The dependence of the electrostatic
properties of model phospholipid
monolayers on their molecular
organization . . . . . . . . . . . . . . 411--424
Anonymous Abstracts . . . . . . . . . . . . . . . 425--427
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Harold J. Raveché Dedication to Joseph E. Mayer . . . . . 2--13
Bengt Friedman Opening remarks . . . . . . . . . . . . 15--17
William Band Introduction to Dr. Chen-Ning Yang . . . 19--19
Chen-Ning Yang Joseph Mayer and statistical mechanics 21--24
Ryogo Kubo Fluctuation, response, and relaxation:
The linear response theory revisited . . 25--32
J. K. Percus Nonuniform fluids in the grand canonical
ensemble . . . . . . . . . . . . . . . . 33--48
B. J. Alder and
D. M. Ceperley and
E. L. Pollock Computer simulation of phase transitions
in classical and quantum systems . . . . 49--61
J. R. Dorfman and
E. G. D. Cohen The virial expansion in equilibrium and
nonequilibrium statistical mechanics . . 63--81
M. Christina Marchetti and
James W. Dufty Nonlinear irreversible fluxes in a fluid
with large shear rate . . . . . . . . . 83--89
Gregory E. Garland and
James W. Dufty Computer simulation of the velocity
autocorrelation function at low density 91--100
N. G. Van Kampen Cluster expansions for
diffusion-controlled reactions . . . . . 101--115
Gholomabbas Rajabali and
Robert M. Mazo Generalization of the
Kikuchi--Hijmans--de Boer method for
order-disorder problems to complex
lattices . . . . . . . . . . . . . . . . 117--123
William Band Physical interpretation of the
mathematical singularities in the
continuum strain fields conventionally
associated with crystal lattice
dislocations . . . . . . . . . . . . . . 125--136
F. H. Stillinger Structure of the interface between
coexisting fluid phases . . . . . . . . 137--147
A. Isihara and
L. Ioriatti Correlation-induced phase transitions in
two-dimensional electron systems . . . . 149--158
C. E. Hecht and
D. Henderson and
A. Tani Perturbation theory for dipolar hard
spheres . . . . . . . . . . . . . . . . 159--165
Michael Tabor Analytic structure and integrability of
dynamical systems . . . . . . . . . . . 167--181
E. Lippert and
C. A. Chatzidimitriou-Dreismann A quantum statistical estimation of the
amount of energy dissipated by molecular
relaxation processes in liquids . . . . 183--194
C. A. Chatzidimitriou-Dreismann and
E. Lippert On the removal of Prigogine's quantum
statistical ``degeneracy'' in the theory
of molecular systems . . . . . . . . . . 195--204
J. Naghizadeh Melting of short-chain polymers . . . . 205--214
B. J. Laurenzi and
C. Litto Isoelectronic molecules: The 13-, 14-,
and 22- electron diatomic sequences . . 215--226
Giorgio Careri Periodic flow instabilities in the wake
of an ion . . . . . . . . . . . . . . . 227--236
Michael E. Fisher Fluid criticality near walls and between
plates . . . . . . . . . . . . . . . . . 237--240
W. E. Bleick New coordinates for three-body problems 241--245
T. K. Lim Excess free energy changes for binary
mixed electrolytes at vanishing ionic
strengths . . . . . . . . . . . . . . . 247--257
T. K. Lim and
C. G. Jesudason Waller--Hartree CI calculations . . . . 259--264
William L. Luken and
John C. Culberson Mobility of the Fermi hole in a
single-determinant wavefunction . . . . 265--276
Charles A. Weatherford Kohn variational principle for a sphere
of arbitrary radius . . . . . . . . . . 277--284
L. A. Curtiss and
A. Heinricher ab initio molecular orbital studies of
the structure and stability of the
BeAl$_2$F$_8$ complex . . . . . . . . . 285--291
Hafez Kobeissi Separate eigenvalue equations for the
rotational constants for any potential
in diatomic molecules . . . . . . . . . 293--300
John M. Cullen and
Michael C. Zerner Fourth-Order constant denominator
perturbation theory . . . . . . . . . . 301--317
William H. Adams Can there be a convergent perturbation
theory of intermolecular energies? . . . 319--330
A. E. S. Green and
D. E. Rio and
P. F. Schippnick and
J. M. Schwartz and
P. S. Ganas Analytic phase shifts for Yukawa
potentials . . . . . . . . . . . . . . . 331--343
Donald R. Beck On the spectrum of negative ions and the
charge density of the ground state of
neutral neon . . . . . . . . . . . . . . 345--355
Aleksandar Sablji\'c and
Abe Auerbach and
Ruth McDiarmid Symmetry of Rydberg transitions in
1,4-cyclohexadiene: Multiphoton
ionization investigation . . . . . . . . 357--362
P. C. Hariharan and
Walter S. Koski and
Joyce J. Kaufman and
Richard S. Miller and
Alfred H. Lowrey Ab Initio MODPOT/VRDDO/MERGE
calculations on energetic compounds. II.
Nitroexplosives: RDX and $\alpha$-,
$\beta$- and $\delta$-HMX . . . . . . . 363--375
P. K. Swaminathan and
David A. Micha A self-consistent eikonal treatment of
photodissociation by visible radiation 377--390
Brian J. Duke Simulated ab initio molecular orbital
methods for polymers . . . . . . . . . . 391--407
E. Clementi and
G. Corongiu and
M. Gratarola and
P. Habitz and
C. Lupo and
P. Otto and
D. Vercauteren Theoretical and computational chemistry
of complex systems: Solvation of DNA and
proteins . . . . . . . . . . . . . . . . 409--433
D. T. Chuljian and
J. Ozment and
J. Simons Intramolecular energy transfer and
predissociation in C-state HCN . . . . . 435--444
S. A. Alexander and
F. A. Matsen Ab initio calculations of H$_2$O
$\rightarrow$ OH $+$ H . . . . . . . . . 445--450
Truman O. Woodruff Excitation of core levels in nonmetallic
solids: Some theoretical problems . . . 451--456
P. Csavinszky and
K. R. Brownstein Nonlinear screening of positive and
negative point charges in GaAs . . . . . 457--462
D. Bonchev and
N. Trinajsti\'c Chemical information theory: Structural
aspects . . . . . . . . . . . . . . . . 463--480
J. O. Oriade Product representation weights for
Brillouin zone integrals in the
biquadratic limit . . . . . . . . . . . 481--484
Per-Olov Löwdin On operators, superoperators,
Hamiltonians, and Liouvillians . . . . . 485--560
William D. Laidig and
George D. Purvis III and
Rodney J. Bartlett Localized orbitals in the coupled
cluster singles and doubles model . . . 561--573
Jack Simons Electron propagator studies of molecular
anions . . . . . . . . . . . . . . . . . 575--581
Jens Oddershede On the relations between the
polarization propagator, the principal
propagator, and the particle-hole
propagator . . . . . . . . . . . . . . . 583--589
Osvaldo Goscinski Antisymmetrized geminal power (AGP)
wave-functions in finite and extended
systems . . . . . . . . . . . . . . . . 591--603
Henry A. Kurtz and
Nils Elander On the calculation of generalized
antisymmetric geminal power (GAGP)
wavefunctions . . . . . . . . . . . . . 605--614
H. J. A. A. Jensen and
B. Weiner and
J. V. Ortiz and
Y. Öhrn A powerful procedure for optimizing AGP
states . . . . . . . . . . . . . . . . . 615--631
Gregory Born ${\rm U}(n)$ operator manifolds for
electron propagator applications . . . . 633--639
Peter Winkler Propagator version of the direct Siegert
method . . . . . . . . . . . . . . . . . 641--648
Joyce J. Kaufman Computational strategy using improved
virtual orbitals to ensure orthogonality
of excited states to the ground state
and to each other for calculation of
transition matrix elements . . . . . . . 649--651
Robert A. Donnelly Coordinate-rotated propagator
calculation on an N$_2$ shape resonance 653--659
Joseph Oriade Evaluation of a self-energy graph for
the homogeneous electron gas . . . . . . 661--664
Robert Yaris Propagators in a model of polymer
dynamics: The inclusion of chain--chain
interactions in a model of polymer local
main chain motion . . . . . . . . . . . 665--665
Bengt Nagel Some results on the relation between two
projectors in Hilbert space . . . . . . 666--666
Sunil K. Datta Changes in the Near IR Spectra of
CoXF$_6$, 6R$_2$O (X $=$ Si, Ti; R $=$
H, D) During Phase Transition . . . . . 667--667
Steven L. Guberman The doubly excited autoionizing states
of H$_2$ . . . . . . . . . . . . . . . . 668--668
Robert C. Tatar and
Sohrab Rabii Application of configuration propagator
theory to graphite intercalation
compounds . . . . . . . . . . . . . . . 669--670
Frank P. Buff Shape dependence of the grand potential 671--671
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
B. M. Deb and
S. K. Ghosh New method for the direct calculation of
electron density in many-electron
systems. I. Application to closed-shell
atoms . . . . . . . . . . . . . . . . . 1--26
Hideo Fukutome and
Katsufumi Hashimoto Characterization of bond and current
correlation structures in a molecular
many-electron wave function . . . . . . 27--45
Jürgen Brickmann and
Peter C. Schmidt Quantum dynamics of wave packets on
phase space cells in nonlinearly coupled
oscillators . . . . . . . . . . . . . . 47--63
Hans Jòrgen Aa. Jensen and
Brian Weiner and
Yngve Öhrn AGP Propagator calculations . . . . . . 65--70
A. Baba-Ahmed and
J. Gayoso Integrals I$_{rs}$ and J$_{rs}$ used in
the computation of magnetic quantities
by means of the McWeeny coupled
perturbation method . . . . . . . . . . 71--80
A. B. Datzeff Structure of the electron . . . . . . . 81--84
C. Frishberg and
L. Massa Density matrix equation for crystals . . 85--89
Piotr Froelich and
Erkki Brändas Some analytical properties of the
dilated SCF Equations . . . . . . . . . 91--98
L. H. Thomas Classical limit of quantum mechanics in
the large . . . . . . . . . . . . . . . 99--113
M. R. Kibler Clebsch--Gordan coefficients for chains
of groups of interest in quantum
chemistry. III. The point symmetry
groups . . . . . . . . . . . . . . . . . 115--125
Eduardo V. Ludeñta Thomas--Fermi term as the simplest
correction to the Weizsacker term . . . 127--133
M. R. Hermann and
P. W. Langhoff Löwdin partitioning in a Lanczos basis:
Applications to scattering states . . . 135--146
Andrzej J. Sadlej Correlation effects in externally
perturbed many-electron systems . . . . 147--167
Chia-Chung Sun and
Yan-De Han and
Be-Fu Li and
Qian-Shu Li Lie groups and unitary transformations
in ligand field theory . . . . . . . . . 169--183
Philip Phillips and
Ernest R. Davidson Chemical potential for harmonically
interacting particles in a harmonic
potential . . . . . . . . . . . . . . . 185--194
Akitomo Tachibana Concept of the ``stability'' of the
quantum mechanical state . . . . . . . . 195--215
Tang Au-Chin and
Guo Hong Characteristic operators and unitarily
invariant decomposition of Hermitian
operators . . . . . . . . . . . . . . . 217--226
Ajit J. Thakkar Interatomic forces and Compton profiles 227--234
A. J. Wagner Comparative study of the Hartree--Fock
and the Hartree--Fock--Slater method . . 235--248
Leon Cohen and
C. Frishberg Correlation hole for an exactly solvable
problem . . . . . . . . . . . . . . . . 249--255
Ian L. Cooper and
Christopher N. M. Pounder Effect of modified virtual orbitals on
local Coulomb correlation holes in FCN 257--270
G. Leroy Stability of chemical species . . . . . 271--308
Leif Laaksonen and
Pekka Pyykkö and
Dage Sundholm Two-dimensional fully numerical
solutions of molecular Schrödinger
equations. I. One-electron molecules . . 309--317
Leif Laaksonen and
Pekka Pyykkö and
Dage Sundholm Two-Dimensional fully numerical
solutions of molecular Schrödinger
equations. II. Solution of the Poisson
equation and results for singlet states
of H$_2$ and HeH$^+$ . . . . . . . . . . 319--323
P. Hobza and
R. Zahradník Van der Waals molecules: Quantum
chemistry, physical properties, and
reactivity . . . . . . . . . . . . . . . 325--338
Pre-Olov Löwdin and
John R. Sabin and
Michael Zerner Editorial comments . . . . . . . . . . . vii--vii
Pre-Olov Löwdin and
Jean-Louis Calais and
Osvaldo Goscinski Preface . . . . . . . . . . . . . . . . v--v
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
I. Mayer Towards a ``Chemical'' Hamiltonian . . . 341--363
G. Boucekkine-Yaker and
A. Boucekkine and
M. Zaucer and
G. Berthier Ab initio calculation of magnetic
susceptibilities and screening constants
using gauge invariant Gaussian orbitals 365--367
A. Julg and
P. Julg Towards a new interpretation of quantum
mechanics? . . . . . . . . . . . . . . . 369--377
Horacio Grinberg and
Julio Marañon and
Hector Vucetich Some remarks on the hydrogen atom . . . 379--385
H. Nakatsuji and
M. Hada and
K. Kanda and
T. Yonezawa Force in SCF Theories. First and second
derivatives of the potential energy
hypersurface of chemical reaction
systems . . . . . . . . . . . . . . . . 387--397
Hong Guo and
Au-Chin Tang Approach to N representability . . . . . 399--404
R. McWeeny Some remarks on multiconfiguration
time-dependent Hartree--Fock theory . . 405--416
J. Morales and
A. Palma and
E. Poulain ESCA Peak intensities in the dipole and
generalized sudden approximations using
Fourier transforms of GTO's . . . . . . 417--423
Paulo Corrêa De Mello and
W. Daniel Edwards and
Michael C. Zerner Cr Cr multiple bonding in binuclear
complexes . . . . . . . . . . . . . . . 425--436
George F. Adams and
David R. Yarkony and
Rodney J. Bartlett and
George D. Purvis Electronic structure and vertical
excitation spectrum of methylene
amidogen CH$_2$N . . . . . . . . . . . . 437--446
Prasanta K. Mukherjee and
Tsutomu Minato and
Delano P. Chong Finite-field calculations of molecular
polarizabilities using field-induced
polarization functions. II. Second- and
third-order perturbation correlation
corrections to the coupled Hartree--Fock
polarizability of HF . . . . . . . . . . 447--457
H. Chermette and
P. Pertosa and
A. Goursot and
E. Penigault Incidence of the relativistic
corrections in electronic properties of
$5d$ compounds: MS--X$_\alpha$
calculations on hexachloroiridates (III
and IV) and tungsten trioxide . . . . . 459--464
Leon L. Combs and
Sten Lunell SCF and MC--SCF Study of CO$_2$ with
bond angle variation . . . . . . . . . . 465--472
Teresa Fonseca and
J. A. N. F. Gomes and
Paolo Grigolini Short-time description of chemical
reaction by Stochastic methods . . . . . 473--476
Yasuko Shinagawa and
Seiji Koyama and
Yoshiya Shinagawa Molecular geometry of benzosemiquinone
radicals: Radicals from resorcinol and
its derivatives . . . . . . . . . . . . 477--481
Bernard C. Laskowski and
Stephen R. Langhoff and
Per E. M. Siegbahn Theoretical determination of the
X\,$^2\Sigma^+$ and A\,$^2\Pi$
potentials of CsO using relativistic
effective core potentials . . . . . . . 483--490
Ruo-Zhuang Liu and
Jian-Guo Yu Theoretical study of the effect of
substituents on electrophilic addition
to olefins: Ab initio MO approach with
energy decomposition . . . . . . . . . . 491--495
L. Skála Calculation of the coherent memory
functions from the eigenvalues and
eigenvectors of the corresponding
stationary Schrödinger equation . . . . . 497--505
Yves G. Smeyers and
M. Nieves Bellido Potential energy surface determinations
for nonrigid molecules: Application to
acetone . . . . . . . . . . . . . . . . 507--516
V. Bona\vci\'c-Koutecký and
M. Persico Avoided crossing of molecular excited
states and photochemistry: Butadiene and
unprotonated Schiff base . . . . . . . . 517--533
Martin Klessinger The fragments-in-molecules method. II.
Fim method for $\sigma$-bonded systems 535--542
R. Lefebvre Symmetry broken self-consistent field
approximation for coupled oscillators 543--550
David A. Micha Semiclassical time-correlation function
approach to collisional energy transfer
into many-atom systems . . . . . . . . . 551--560
C. A. Nicolaides and
A. N. Andriotis Photoelectron spectroscopy of
chemisorbed atoms . . . . . . . . . . . 561--566
R. D. Piacentini Translation factors in atomic collisions 567--575
Hans Ågren Core hole induced charge-transfer
reactions in disubstituted benzenes . . 577--585
J. Bertrán and
A. Lledós and
J. A. Revetllat Water chain intervention in hydrolytic
and tautomeric reactions . . . . . . . . 587--593
Thomas D. Bouman and
Aage E. Hansen and
Bjòrn Voigt and
Sten Rettrup Large-scale RPA calculations of
chiroptical properties of organic
molecules: Program RPAC . . . . . . . . 595--611
Peter G. Burton Routes to full CI through extrapolation
in multireference configuration
calculations for electronic structures 613--623
Tieh-Sheng Lee and
San-Yan Chu Reactivity comparison of one-electron
and two-electron processes . . . . . . . 625--631
H. Fukui Calculation of NMR chemical shifts. III.
Configuration interaction effects . . . 633--637
Everett G. Larson Time-dependent density operator in the
random impulse approximation: I.
Connections with the ``generalized
sudden approximation'' for
photoionization and electron impact
ionization; and II. Relevance to reduced
density operators, particle--hole
matrices, and propagators for the
initial state . . . . . . . . . . . . . 639--652
J. Barrie Peel Electrostatic and relaxation effects in
ionization of molecular dimers and
intermolecular complexes . . . . . . . . 653--662
D. Rodney Truax Time-dependent Schrödinger equations:
Symmetry breaking, separation of
variables, and nonlinear effects . . . . 663--678
Tomislav P. \vZivkovi\'c Heats of atomization of some conjugated
molecules containing nitrogen or oxygen
by a novel semiempirical method . . . . 679--686
Clas Blomberg Thermodynamic aspects on accuracy in the
synthesis of biomolecules . . . . . . . 687--707
R. Chatterjee and
J. A. Tuszy\'nski and
R. Paul Comments on the Bose condensation of
phonons in the biological systems . . . 709--712
J. V. Knop and
K. Szymanski and
\vZ. Jeri\vcevi\'c and
N. Trinajsti\'c Computer generation and identification
of carcinogenic bay regions in benzenoid
hydrocarbons . . . . . . . . . . . . . . 713--722
Gábor Náray-Szabó Unusually large electrostatic field
effect of the buried aspartate in serine
proteinases: Source of catalytic power 723--728
H. Chojnacki and
A. Sawaryn Interaction of p-benzoquinone and
mitomycin C with complementary base
pairs . . . . . . . . . . . . . . . . . 729--738
Steve Scheiner and
Ma\lgorzata M. Szcz\kel\'sniak and
Larry D. Bigham Ab initio study of proton transfers
including effects of electron
correlation . . . . . . . . . . . . . . 739--751
Steve Scheiner Energetics and electronic rearrangements
of proton transfer in
(H$_3$NHOH$_2$)$^+$ . . . . . . . . . . 753--764
Igor Tvaro\vska and
Tibor Ko\vzár Theoretical studies on the conformation
of saccharides. V. Hydration of the
acetal segment in glycosides . . . . . . 765--778
Per-Olov Löwdin and
John R. Sabin and
Michael Zerner Editorial Comments . . . . . . . . . . . vii--vii
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Metin Demiralp Exponential factor optimization in
characteristic function method for
electrically charged particles . . . . . 779--787
Jeppe Olsen and
Danny L. Yeager Effective handling of a large
configuration state function expansion
for an MCSCF state and improved
efficiency for two-electron integral
transformations in MCSCF . . . . . . . . 789--809
Anjali Harmalkar and
Alfredo M. Simas and
Vedene H. Smith, Jr. and
William M. Westgate Momentum space properties of atoms . . . 811--820
J. Hoinkis and
R. Ahlrichs and
H.-J. Böhm A simple treatment of intermolecular
interactions: Synthesis of ab initio
calculations and combination rules . . . 821--834
George D. Purvis III and
Ron Shepard and
Franklin B. Brown and
Rodney J. Bartlett C$_{2V}$ insertion pathway for BeH$_2$:
a test problem for the coupled-cluster
single and double excitation model . . . 835--845
W. A. Sokalski and
S. Roszak and
P. C. Hariharan and
Joyce J. Kaufman Improved SCF interaction energy
decomposition scheme corrected for basis
set superposition effect . . . . . . . . 847--854
M. Blomberg and
U. Brandemark and
L. Pettersson and
P. Siegbahn Contracted CI calculations of models for
catalytic reactions involving transition
metals . . . . . . . . . . . . . . . . . 855--863
Magnus Rittby and
Nils Elander and
Erkki Brändas Scattering in view of the
Titchmarsh--Weyl theory . . . . . . . . 865--874
Stephen R. Langhoff and
Richard L. Jaffe and
Delano P. Chong Use of effective core potentials in
perturbation corrections to the Koopmans
theorem: Vertical ionization potentials
of Cl$_2$, ClN$_3$, and ClNCO . . . . . 875--886
Karl Jug and
P. C. Mishra Single versus double insertion in a
simple intermolecular carbene reaction 887--890
Boubekeur Maouche and
José Gayoso Quantum study of the ground state of a
series of unsaturated boron--nitrogen
compounds by the MNDO method. I.
Geometries and stabilities . . . . . . . 891--904
Walter B. England Ordinary field-theoretic methods for
self-consistent wave functions which
describe bond formation and
dissociation. II. Commutative coupling
case . . . . . . . . . . . . . . . . . . 905--914
Francisco M. Fernández and
Eduardo A. Castro Hypervirial theorems for some simple
quantum chemistry systems . . . . . . . 915--919
Zelek S. Herman Recent advances in simple valence-bond
theory and the theory of hybrid bond
orbitals . . . . . . . . . . . . . . . . 921--943
T. \vSolmajer and
M. Hodo\vs\vcek and
D. Had\vzi Ab initio MO investigation of the
ethanolamine--formic acid complex . . . 945--952
Herbert W. Jones Computer-generated formulas for some
three-center molecular integrals over
Slater-type orbitals . . . . . . . . . . 953--957
Poul Jòrgensen and
Peter Swanstròm and
Danny L. Yeager and
Jeppe Olsen Multiconfigurational Hartree--Fock
response functions . . . . . . . . . . . 959--971
Takashi Kagawa General variation method for the
relativistic calculations of atoms and
molecules . . . . . . . . . . . . . . . 973--979
Ede Kapuy and
Zoltán Csépes and
Cornelia Kozmutza Application of the many-body
perturbation theory by using localized
orbitals . . . . . . . . . . . . . . . . 981--990
S. Romano and
B. Jönsson and
G. Karlström Monte Carlo simulations of solid
nitrogen in the isothermal--isobaric
ensemble with an ab initio SCF--CI
potential . . . . . . . . . . . . . . . 991--998
Wen Zhenyi Application of the unitary group
approach to crystal field theory . . . . 999--1009
Marco Antonio Chaer Nascimento Cumulative B$_K$ approximation as a
method to select configurations for CI
calculations of transition energies . . 1011--1016
R. Gáspár Scaling in pseudopotential theory . . . 1017--1024
C. Pedrini and
H. Chermette Electronic structure and luminescent
properties of Cu$^+$ and Ag$^+$ impurity
centers in NaCl . . . . . . . . . . . . 1025--1032
A. R. Engelmann and
R. H. Contreras Transmission mechanisms of spin--spin
coupling constants within the CHF
approximation: Their study using inner
projections of the polarization
propagator . . . . . . . . . . . . . . . 1033--1045
Nils Elander and
Erland Sangfelt and
Henry Kurtz and
Osvaldo Goscinski Application of AGP wave functions to the
ground states of Li$_2$ and CH$^+$ . . . 1047--1056
S. L. Altmann and
A. Lapiccirella and
K. W. Lodge Structure of dislocation cores in the
silicon crystal . . . . . . . . . . . . 1057--1063
J. M. André and
J. L. Brédas and
B. Thémans and
L. Piela Exchange, correlation, and band gaps in
conjugated linear chains . . . . . . . . 1065--1072
János J. Ladik Treatment of aperiodicity and
correlation in polymers . . . . . . . . 1073--1081
B. I. Lundqvist and
B. Hellsing and
S. Holmström and
P. Nordlander and
M. Persson and
J. K. Nòrskov Theoretical studies of molecular
adsorption on metal surfaces . . . . . . 1083--1090
W. J. Briels and
J. Tennyson and
M. Claessens and
Th. Van Der Lee and
A. Van Der Avoird Hindered internal rotations in van der
Waals molecules and molecular crystals 1091--1100
Kazuyoshi Tanaka and
Masataka Nagaoka and
Tokio Yamabe Electron localization in a finite
one-dimensional chain . . . . . . . . . 1101--1109
Marcello Baldo and
Renato Pucci and
Pasquale Tomasello Excited states of linear polyenes in the
SCF--RPA method . . . . . . . . . . . . 1111--1119
Per-Olov Löwdin and
John R. Sabin and
Michael Zerner Editorial comments . . . . . . . . . . . v--v
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
D. Kocjan and
T. \vSolmajer and
M. Hodo\vs\vcek and
D. Had\vzi Conformational and MO studies of
hydroxy-2-aminotetralins . . . . . . . . 1121--1133
Dermot Hegarty and
G. Van Der Velde Integral evaluation algorithms and their
implementation . . . . . . . . . . . . . 1135--1153
K. A. Chao and
K.-F. Berggren Clustered hydrogenic centers in impure
semiconductors . . . . . . . . . . . . . 1155--1163
P. Deák CNDO /S parameters of C, O, and Si for
solid state calculations . . . . . . . . 1165--1177
J. G. Fripiat and
J. Dehalle and
J. M. André Electron correlation in linear hydrogen
chains . . . . . . . . . . . . . . . . . 1179--1189
D. M. Lee Spectroscopy with sound on superfluid
$^3$He $B$ . . . . . . . . . . . . . . . 1191--1199
Eisaku Miyoshi and
Hiroshi Tatewaki and
Takashi Nakamura Electronic structure of small copper
clusters . . . . . . . . . . . . . . . . 1201--1207
J. Friedel and
C. Noguera Some considerations on U$_{eff}$ values
entering the Hubbard Hamiltonian . . . . 1209--1221
N. A. W. Holzwarth and
D. P. Divincenzo and
R. C. Tatar and
S. Rabii Energy-band structure and charge
distribution for BaC$_6$ . . . . . . . . 1223--1230
J. Paul and
A. Rosén Cluster calculations of the
H$_2$O/Pt(111) system . . . . . . . . . 1231--1238
Sándor Suhai Perturbation theoretical investigation
of electron correlation effects in
infinite metallic and semiconducting
polymers . . . . . . . . . . . . . . . . 1239--1256
Andrew T. Pudzianowski and
Gilda H. Loew Mechanistic studies of oxene reactions
with organic substrates: Reaction paths
on MNDO enthalpy surfaces---models for
cytochrome P450 oxidations . . . . . . . 1257--1268
Ingemar Lundström and
Claes Nylander Electrostatics and gating of excitable
membranes . . . . . . . . . . . . . . . 1269--1282
Masayuki Shibata and
Thomas Kieber-Emmons and
Robert Rein Comparison of theoretical and
thermodynamic values of interconstituent
interactions in DNA . . . . . . . . . . 1283--1293
V. Kothekar and
G. Bolis and
Robert Rein Possible incorporation of the
purine--purine mispairs in the DNA helix
and the interpretation of the
transversion-type point mutations . . . 1295--1303
Li Le-min and
Ren Jing-Qing and
Xu Guang-Xian (K. H. Hsu) and
Wang Xiu-Zhen INDO Studies on the electronic structure
of lanthanoid compounds . . . . . . . . 1305--1316
A. Neckel Recent investigations on the electronic
structure of the fourth and fifth group
transition metal monocarbides,
mononitrides, and monoxides . . . . . . 1317--1353
L. R. Kauder and
A. K. Ray and
S. B. Trickey Generator coordinate treatment of some
model periodic systems . . . . . . . . . 1355--1361
S. Stafström and
R. Riklund and
K. A. Chao Interacting stereo-irregular chains: a
model for conducting polymers . . . . . 1363--1383
R. H. Davies and
T. R. Morris $\beta$-Lactam ring stability and
antibacterial potency: a novel
eigenvalue problem . . . . . . . . . . . 1385--1405
W. Daniel Edwards and
Michael C. Zerner Electronic structure of model
chlorophyll systems . . . . . . . . . . 1407--1432
Janardan Singh Yadav and
Peter Luger Conformational studies of the $\beta(1
\rightarrow 3)$ linked disaccharide
component of the immunologically active
pentasaccharide of the Forssman antigen 1433--1439
Janardan Singh Yadav Quantum chemical studies on the
conformational structure of bacterial
peptidoglycan. V. PCILO Calculations on
$\beta(1 \rightarrow 4)$ linked
disaccharide of N-acetyl-glucosamine and
N-acetyl muramic acid . . . . . . . . . 1441--1450
Sylvie Corbin and
Richard Lavery and
Bernard Pullman Molecular electrotatic potential of a
triple stranded helix:
Poly(dT)$\cdot$poly(dA)$\cdot$poly(dT) 1451--1461
Meena Chaturvedi and
Vipin Srivastava Random-walk theory for localization . . 1463--1468
Frank E. Harris Evaluation of GTO molecular integrals 1469--1478
Zhang Qianer Symmetry determined orbital and group
overlap . . . . . . . . . . . . . . . . 1479--1492
P. C. Hariharan and
Walter S. Koski and
Joyce J. Kaufman and
Richard S. Miller Ab initio MODPOT /VRDDO /MERGE
calculations on energetic compounds.
III. Nitroexplosives:
Polyaminopolynitrobenzenes (including
DATB, TATB, and tetryl) . . . . . . . . 1493--1504
C. A. Chatzidimitriou-Dreismann Irreversibility, time, and fluctuations
in quantum statistical theory of
dissipative molecular systems. II.
Application to fluorescence spectroscopy 1505--1516
V. A. Gubanov and
A. I. Liechtenstein and
A. V. Postnikov Cluster X$_\alpha$ approach to magnetic
interactions and phase transitions in
solids . . . . . . . . . . . . . . . . . 1517--1528
O. Peshev Photoreactions on finely divided
semiconductors . . . . . . . . . . . . . 1529--1533
Peter Blaha and
Karlheinz Schwarz Electron densities and chemical bonding
in TiC, TiN, and TiO derived from energy
band calculations . . . . . . . . . . . 1535--1552
Zden\vek Slanina Sequential isomerism of activated
complexes: Interfering versus
noninterfering intermediate . . . . . . 1553--1561
Zden\vek Slanina Adsorption-complex isomerism and
quantum-chemical studies in
heterogeneous catalysis . . . . . . . . 1563--1570
Peter Winkler Use of V$^{N - 1}$ potentials in Green's
function calculations . . . . . . . . . 1571--1577
R. K. Mishra and
K. Bhowmik Theory of living State. VII.
Bose--Einstein-like ordering in
temperature and time domain . . . . . . 1579--1587
H. Fröhlich Evidence for coherent excitation in
biological systems . . . . . . . . . . . 1589--1595
Chen Changying and
Li Lemin Structure--activity relationship and the
mechanism of analgesia of the analgesic
drug 3-methyl-fentanyl and its analogs 1597--1608
Ruo-Zhuang Liu and
Shi-Jin Zheng and
Jian-Guo Yu Molecular orbital study of the
relationship between electronic
structure and toxicity of silatranes . . 1609--1610
O. Novaro Three-body nonadditive effects for
hydrogen bonded water molecules: SCF
study of hydrated species including
H$_2$S and various metal ions . . . . . 1611--1625
M. Martin and
F. Sanz and
M. Campillo and
L. Pardo and
J. Pérez and
J. Turmo Quantum chemical study of the molecular
patterns of MAO inhibitors and
substrates . . . . . . . . . . . . . . . 1627--1641
M. Martin and
F. Sanz and
M. Campillo and
L. Pardo and
J. Perez and
J. Turmo and
J. M. Aulló Quantum chemical structure--activity
relationships on $\beta$-carbolines as
natural monoamine oxidase inhibitors . . 1643--1652
William J. Taylor Rayleigh--Schrödinger perturbation theory
for many-electron systems with
partitioning of configurations by orders
of excitation . . . . . . . . . . . . . 1653--1665
L. Klasinc and
B. Ru\vs\vci\'c and
A. Sablji\'c and
N. Trinajsti\'c Application of photoelectron
spectroscopy to biologically active
molecules and their constituent parts.
IX. 1,4-Benzodiazepin-2-ones . . . . . . 1667--1676
G. De Brouckére One-electron properties at the SCF ab
Initio level . . . . . . . . . . . . . . 1677--1677
F. Iachello and
R. D. Levine Algebraic approach to molecular
rotation--vibration spectra . . . . . . 1679--1681
Paul G. Seybold Topological determinants in organic
chemistry . . . . . . . . . . . . . . . 1683--1683
M. Hotokka and
L. Laaksonen and
P. Pyykkö and
A. Viste Relativistic extended Hückel studies of
cluster models of solid HgTe, CdTe, and
PbTe: Densities of states and nuclear
spin--spin coupling . . . . . . . . . . 1685--1685
Pierre Claverie Induction and dispersion energies
including charge overlap effects:
Green's-function-type methods . . . . . 1687--1688
Thomas D. Bouman and
Aage E. Hansen and
Bjòrn Voigt and
Sten Rettrup Large-scale RPA calculations of
chiroptical properties of organic
molecules: Program RPAC . . . . . . . . 1693--1693
Inga Fischer-Hjalmars Introduction . . . . . . . . . . . . . . ix--x
Per-Olov Löwdin and
John R. Sabin and
Michael Zerner Editorial comments . . . . . . . . . . . xi--xi
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
A. B. Sannigrahi and
D. C. Mukherjee and
B. R. De Calculation of excited-state properties
of some small molecules: Comparative
study of the CNDO/S and CNDO/2- v$_{n
-1}$ potential methods . . . . . . . . . 1695--1705
Milan Randi\'c Survey of structural regularities in
molecular properties. I. Carbon-13
chemical shifts in alkanes . . . . . . . 1707--1722
David T. Chuljian and
Jack Simons Coordinate rotation studies of H$^-$,
He$^-$, Be$^-$, Mg$^-$ resonances: Basis
set and configuration list dependence 1723--1738
Yoshitaka Watanabe and
Hiroshi Kashiwagi Ab initio MO Calculations of benzene +
TCNE and naphthalene + TCNE complexes
with STO-3G $\pi$-split basis set . . . 1739--1752
Eisaku Miyoshi and
Shigeru Obara and
Toshikazu Takada and
Hiroshi Kashiwagi and
Kimio Ohno Theoretical study of degree of covalency
in some CoF$_6$$(n-)$ complexes ($n = 4,
3$, and $2$) . . . . . . . . . . . . . . 1753--1765
Jacob Katriel Reduction of the excited state into the
ground state of a super-Hamiltonian . . 1767--1780
S. Wilson and
K. Janmkowski and
J. Paldus Applicability of non-degenerate
many-body perturbation theory to
quasidegenerate electronic states: a
model study . . . . . . . . . . . . . . 1781--1802
P. Habitz and
P. Bagus and
P. Siegbahn and
E. Clementi Electronic correlation contribution to
the three-body potentials for water
trimers . . . . . . . . . . . . . . . . 1803--1806
Jacques Tillieu and
Augustin Van Groenedael Usage de l'alg\`egbre de Lie ${\rm
su}(n)$ dans l'étude des syst\`emes
quantiques \`a $n$ états. I. Quelques
conséquences générales. (French) [Use of
Lie algebra ${\rm su}(n)$ in the study
of quantum systems of $n$ states. I.
Some general consequences] . . . . . . . 1807--1816
Jacques Tillieu and
Augustin Van Groenendael Usage de l'alg\`egbre de Lie ${\rm
su}(n)$ dans l'étude des syst\`emes
quantiques \`a $n$ états. II.
Transformation de l'espace des
observables, probl\`emes d'évolution.
(French) [Use of Lie algebra ${\rm
su}(n)$ in the study of quantum systems
of $n$ states. II. Transformation of the
space of observables, problems of
evolution] . . . . . . . . . . . . . . . 1817--1827
J. Seibert and
N. Trinajsti\'ca Chemical graph theory. IV. On the cyclic
polynomial . . . . . . . . . . . . . . . 1829--1841
Maciej Gutowski and
Ma\lgorzata K\kalkol and
Lucjan Piela Importance of exchange effects in the
deformation of interacting ions . . . . 1843--1853
J. Katriel and
R. Pauncz and
J. J. C. Mulder Studies in the configuration interaction
method. II. Generating functions and
recurrence relations for the number of
many-particle configurations . . . . . . 1855--1867
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Per E. M. Siegbahn The externally contracted CI method
applied to N$_2$ . . . . . . . . . . . . 1869--1889
Shigehiro Konaka Elastic forward scattering of
high-energy electrons and molecular
electron density . . . . . . . . . . . . 1891--1901
Delano P. Chong and
Tsutomu Minato and
Prasanta K. Mukherjee Calculations of core-electron binding
energies by transition operator method
followed by Rayleigh--Schrödinger
perturbation theory . . . . . . . . . . 1903--1914
A. D. Becke Hartree--Fock exchange energy of an
inhomogeneous electron gas . . . . . . . 1915--1922
Tieh-Sheng Lee and
San-Yan Chu Avoided crossing and intermediate states
in certain photochemical reactions . . . 1923--1930
W. Ulmer On a unified treatment of diffusion and
kinetic processes . . . . . . . . . . . 1931--1944
Dao-Kai Pan and
Ze-Fu Niu and
Jian-Nan Gao and
San-Lin Liu Some new concepts on the nature of the
covalent bond based on ab initio
quantum-chemical calculations . . . . . 1945--1958
John J. Segedy and
Edward A. Burke Calculation of $ns^2$ configurations for
the helium isoelectronic series without
matching . . . . . . . . . . . . . . . . 1959--1968
J. S. Gomez-Jeria On some problems in quantum pharmacology
I. The partition functions . . . . . . . 1969--1972
P. Csa Vinszky and
F. Vosman Gradient expansion correction to the
Dirac exchange term in statistical
models for the Na atom with shell
structure . . . . . . . . . . . . . . . 1973--1978
Conghao Deng The modified Hartree--Fock
self-consistent field equation . . . . . 1979--1987
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Boris K. Novosadov Hydrogen-like atomic orbitals: Addition
and expansion theorems, integrals . . . 1--18
Ludwik Adamowicz and
E. A. McCullough, Jr. Molecular basis set generation: Accurate
Slater basis sets for LiH$^-$ ground and
excited state and Li$_2^-$ ground state 19--23
Jeppe Olsen and
Poul Jòrgensen and
Danny L. Yeager Second- and higher-order convergence in
linear and nonlinear
multiconfigurational Hartree--Fock
theory . . . . . . . . . . . . . . . . . 25--60
P. Csavinszky and
F. Vosman Lower bounds to the Weizsäcker correction
in statistical models for the Na atom
with shell structure . . . . . . . . . . 61--64
R. D. Poshusta Nonadiabatic Singer polymal wave
functions for three-particle systems . . 65--77
H. G. Kümmel Expectation values and density matrices
in the Coupled-Cluster theory . . . . . 79--84
Eisaku Miyoshi and
Hiroshi Kashiwagi Theoretical study of equilibrium Co F
bond distance of CoF$_6^{n-}$ complexes
($n = 4, 3$, and $2$) in crystals . . . 85--96
M. Hron and
M. Razavy Some applications of the
Gel'fand--Levitan inverse method in
atomic and molecular physics . . . . . . 97--111
M. J. Goldberg and
L. J. Massa Quantum model of coherent X-ray
diffraction: Extension to Bloch orbitals 113--126
C. Leubner The canonical function approach and
diatomic molecules . . . . . . . . . . . 127--130
Józef Lipi\'nski On the artificial structure of the water
dimer in the CNDO/2 method . . . . . . . 131--133
Barry T. Pickup Book Review: \booktitleQuantum chemistry
literature data base bibliography of ab
initio calculations for 1978--80. By K.
Ohno and K. Morokuma, Elsevier, New
York, 1982. Vol. 12 in Physical Sciences
Data. Price: \$104.75} . . . . . . . . . 135--135
Per Siegbahn Book Review: \booktitlePolyatomic
molecules: Results of ab initio
calculations. By Robert S. Mulliken and
Walter C. Ermler, Academic Press, New
York, 1981. Price: \$49.00} . . . . . . 135--135
Barry T. Pickup Book Review: \booktitleElectrons and
valence: Development of the theory,
1900--25. By Anthony N. Stranges, Texas
A&M University Press, College Station,
1982. Price: \$28.50} . . . . . . . . . 136--136
Anonymous Announcement . . . . . . . . . . . . . . 137--137
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Ivan Huba\vc and
Petr \vCársky Perturbation theory for open-shell
systems: Simulation of the UHF states by
means of the perturbed RHF wave
functions . . . . . . . . . . . . . . . 141--148
V. A. Starodub and
T. B. Drushlyak and
L. A. Sleta Electron--phonon coupling detection in
infrared spectra of ion--radical salts
based on dibenztetrathiofulvalen . . . . 149--159
I. Bálint and
M. I. Bán Comments on energy minimization in
subspaces of coordinates and on
``chemical hysteresis'' . . . . . . . . 161--167
Gustavo A. Arteca and
Sergio A. Maluendes and
Francisco M. Fernández and
Eduardo A. Castro Discussion of several analytical
approximate expressions for the
eigenvalues of the bounded harmonic
oscillator and hydrogen atom . . . . . . 169--184
Michael C. Böhm Symmetry breaking in the Hartree--Fock
approximation for binuclear transition
metal compounds---a theoretical
investigation based on a variable model
operator . . . . . . . . . . . . . . . . 185--237
Piotr Froelich Book Review: \booktitleElectronic states
of molecular and atom clusters. By
Giuseppe Del Re, Gaston Berthier, and
Josiane Serre. Lecture Notes In
Chemistry No. 13, Springer Verlag,
Berlin, 1980. ISBN 3-540-09738-4. 177
pages . . . . . . . . . . . . . . . . . 239--239
Anonymous Erratum . . . . . . . . . . . . . . . . 241--241
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Elliott H. Lieb Density functionals for Coulomb systems 243--277
A. I. Panin Method of recurrent construction of
Löwdin spin-adapted wave functions. III.
Löwdin basis and its permutation
symmetry: Evaluation of overlap
integrals . . . . . . . . . . . . . . . 279--306
R. Bonaccorsi and
P. Palla and
R. Cimiraglia and
J. Tomasi On the use of a MO polarized basis for
the analysis of the interaction energy
in molecular interactions: Application
to amine complexes . . . . . . . . . . . 307--316
Ting-Hua Tang and
Xiao-Yuan Fu Ab initio studies of hydrogen bond
formation in methyl cyanide or methyl
isocyanide and methanol systems . . . . 317--325
Klaus Gustav and
Roland Colditz Vibronic coupling of electronic states.
III. The definitive breakdown of the CBO
potential picture within the framework
of our model . . . . . . . . . . . . . . 327--332
Robert J. Swenson Letter to the Editor: Constraints on
boundary conditions for enclosed systems
due to real energy eigenvalues . . . . . 333--334
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Vladimír Kvasni\vcka Quasidegenerate coupled-cluster approach
with Hermitian model Hamiltonian . . . . 335--344
A. C. Tanner and
Ajit J. Thakkar Discrete and continuum contributions to
multipole polarizabilities and shielding
factors of hydrogen . . . . . . . . . . 345--352
R. Lavery and
A. Pullman and
Y. K. Wen On the electrostatic properties of
papain in relation to its enzymatic
activity . . . . . . . . . . . . . . . . 353--371
J. Paldus and
E. Chin Bond length alternation in cyclic
polyenes. I. Restricted Hartree--Fock
method . . . . . . . . . . . . . . . . . 373--394
J. Paldus and
E. Chin and
M. G. Grey Bond length alternation in cyclic
polyenes. II. Unrestricted Hartree--Fock
method . . . . . . . . . . . . . . . . . 395--409
R. Pauncz and
J. Paldus Bond length alternation in cyclic
polyenes. III. Alternant molecular
orbital method . . . . . . . . . . . . . 411--423
H. Meghezzi and
A. Boucekkine and
B. Kolli and
M. Hamdi Protonation of aminopyrone: a four
centers problem, CNDO/2 versus MNDO
study . . . . . . . . . . . . . . . . . 425--428
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
F. Anisimov and
R. Dagys and
A. Sargautis The electronic structure and properties
of nonmetallic rare earth
monochalcogenides . . . . . . . . . . . 429--433
Milan Randic and
Wayne L. Woodworth and
Ante Graovac Unusual random walks . . . . . . . . . . 435--452
Peter Karadakov and
Obis Castaño Stability properties of closed-shell
restricted Hartree--Fock solutions for
electronic systems in the framework of
the projected Hartree--Fock method and
their utilization . . . . . . . . . . . 453--477
Ji\vrí Krechl and
Josef Kuthan Semiempirical MO study of pyruvate
substrate behavior in the active center
of lactate dehydrogenase . . . . . . . . 479--489
Nohad Gresh and
Bernard Pullman Theoretical study of the interaction of
tetramethylammonium with double-stranded
oligonucleotides . . . . . . . . . . . . 491--507
Chen Zhixing and
Hong Ruiyu and
Zhang Yala Violations of the noncrossing rule due
to special symmetry and alternance . . . 509--519
J. \vCí\vzek and
E. R. Vrscay Continued fractions for the Stirling
expansion revisited . . . . . . . . . . 521--522
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Paul G. Mezey A molecular geometry invariant property
of energy level set boundaries in $z$
space . . . . . . . . . . . . . . . . . 523--526
Alfredo M. Simas and
Ajit J. Thakkar and
Vedene H. Smith, Jr. Basis set quality. II. Information
theoretic appraisal of various
$s$-orbitals . . . . . . . . . . . . . . 527--550
H. M. Schmidt On the concept of ``Partitions'' in the
perturbation theory of $n$-electron
systems . . . . . . . . . . . . . . . . 551--570
Sherif El-Basil and
A. N. Osman Ordering of Kekulé structures using
nonadjacent numbers . . . . . . . . . . 571--592
Richard E. Brown and
Johannes Pieter Colpa SCF and CI Studies of Hund's rules for
the effects of electronic correlation
and delocalization. I . . . . . . . . . 593--602
Mitsuo Takahashi and
Hideo Fukutome Projected BCS Tamm-Dancoff method for
molecular electronic structures . . . . 603--621
Masahiro Iwai and
A. Saika Electron correlation effects on magnetic
properties of BH . . . . . . . . . . . . 623--626
Joachim Römelt A Hermitean reformulation of the
Born--Oppenheimer nonadiabatic coupling
terms for diatomic molecules . . . . . . 627--631
Kazuhiro Ishida Calculation in $k$ space of integrals
arising in the theory of van der Waals
forces. II. Formulas for arbitrary atoms 633--649
G. D. Zeiss and
M. A. Whitehead Shaping the density to fit one-electron
properties: Constrained RHF calculations
on N$_2$, FH, CO, and LiH . . . . . . . 651--685
Jacques Bridet and
Sándor Fliszár and
Simone Odiot and
Robert Pick Ab initio calculation of the heptamer
(NH$_3$)$_7$ as a reasonable starting
point for a description of the ammonia
crystal . . . . . . . . . . . . . . . . 687--695
R. F. Prat A possible interpretation of atomic
valency as a spontaneously broken
symmetry response . . . . . . . . . . . 697--706
M. Takahashi and
J. Paldus and
J. \vCí\vzek Perturbation theory and electron
correlation in extended systems: Cyclic
polyene model . . . . . . . . . . . . . 707--727
Per-Olov Löwdin On the Sanibel coefficients in the
expansion of spin-projected Slater
determinants . . . . . . . . . . . . . . 729--745
Bernhard Dick and
Hans-Joachim Freund Analysis of bonding properties in
molecular ground and excited states by a
Cohen-type bond order . . . . . . . . . 747--765
R. Gáspár, Jr. and
R. Gáspáar Ab initio molecular fragment
calculations with pseudopotentials:
Model peptide studies . . . . . . . . . 767--771
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Gita Subba Rao and
R. S. Tyagi and
R. K. Mishra Calculation of the minimum energy
conformations of Di-, Tri-, and
tetrapeptides of glycine using a global
optimization technique . . . . . . . . . 1--4
Gita Subba Rao and
Sudha Mahajan and
R. K. Mishra Calculation of the minimum energy
conformation of biomolecules using a
global optimization technique. IV.
Preferred conformations and receptor
maps of histamine . . . . . . . . . . . 5--9
D. P. Vercauteren and
E. Clementi Photoionization spectra of B-DNA and
Z-DNA . . . . . . . . . . . . . . . . . 11--30
E. Clementi and
G. Corongiu Monte Carlo study of liquid water with
two- and three-body ab initio potentials 31--41
B. Vernon Cheney and
Dominic A. Zichi and
Andrea B. Miller Electronic and conformational features
of a series of N-protonated benzomorphan
molecules: N-substituent effects on
relative binding at the agonist and
antagonist states of the opioid receptor 43--59
George R. Pack Determination of the distribution and
electric fields of monovalent and
divalent ions about DNA . . . . . . . . 61--71
J. Ladik and
P. Otto and
W. Förner Some new results in the quantum
mechanical investigation of DNA . . . . 73--80
Dan W. Urry and
Cherayathumadom M. Venkatachalam A librational entropy mechanism for
elastomers with repeating peptide
sequences in helical array . . . . . . . 81--93
Paul G. Seybold Topological influences on the
carcinogenicity of aromatic
hydrocarbons. I. The bay region geometry 95--101
Paul G. Seybold Topological influences on the
carcinogenicity of aromatic
hydrocarbons. II. Substituent effects 103--108
D. Vasilescu and
D. Cabrol and
H. Broch Conformons in amino acid sequences
typical of collagen: A quantum
mechanical study . . . . . . . . . . . . 109--122
Peter R. C. Gascoyne and
Martyn C. R. Symons and
Jane A. Mclaughlin Spontaneous electron transfer in the
reaction between methylgiyoxal and
methylamine . . . . . . . . . . . . . . 123--132
Stephen Bone and
Ronald Pethig Cyclodextrins as model systems for the
study of proton transport . . . . . . . 133--141
Thomas E. Cross and
Ronald Pethig Microwave studies of the interaction of
DNA and water in the temperature range
90--300K . . . . . . . . . . . . . . . . 143--152
Paul G. Mezey An approach to conformation analysis on
multidimensional potential surfaces . . 153--160
Herbert A. Pohl Cellular spin resonance: A new method
for determining the dielectric
properties of living cells . . . . . . . 161--174
Anne-Marie Sapse and
Grace Snyder Theoretical calculations of properties
of some nitrosoureas . . . . . . . . . . 175--179
Michael Levitt and
Christian Sander and
Peter S. Stern The normal modes of a protein: Native
bovine pancreatic trypsin inhibitor . . 181--199
Gilda H. Loew and
Michael T. Poulsen and
Dale Spangler and
Elizabeth Kirkjian Mechanistic structure--activity studies
of carcinogenic dialkylnitrosamines . . 201--213
Nohad Gresh and
Alberte Pullman Theoretical study of the $2 \colon 1$
Mg$^{2+}$ and Ca$^{2+}$ complexes of
ionophore A23187 . . . . . . . . . . . . 215--229
M. J. Scanlan and
I. H. Hillier and
E. E. Hodgkin and
R. P. Sidebotham and
C. M. Warwick and
R. H. Davies Prediction of bond length variation in
classical $\beta$-lactam structures and
enzymatic ring instability . . . . . . . 231--249
Ratna S. Phadke and
H. M. Sonawat and
Girjesh Govil Electron delocalization during the
oxidation-reduction cycle of FAD and
NAD: A quantum chemical approach to the
design of coenzyme-immobilized bioanode
for biochemical fuel cells . . . . . . . 251--262
Charles M. Cook and
Richard H. Lee and
Leland C. Allen Electronic roles of active site residues
in the catalysis and inhibition of
carbonic anhydrase . . . . . . . . . . . 263--276
Giorgina Corongiu and
Sandro L. Fornili and
Enrico Clementi Hydration of agarose double helix: A
Monte Carlo simulation . . . . . . . . . 277--291
Aleksander P. Mazurek and
Sid Topiol and
Harel Weinstein and
Roman Osman Theoretical studies on the activation
mechanism of the histamine
H$_2$-receptor: The guanidine
substitution and its role in the partial
agonism of N(alpha)-guanylhistamine . . 293--300
M. Sundaralingam and
S. T. Rao Why is DNA polymorphic while RNA is not? 301--308
Harel Weinstein and
Saul Maayani and
Barak Pazhenchevsky and
Carol Venanzi and
Roman Osman Molecular determinants for recognition
of phencyclidine derivatives at
muscarinic cholinergic receptors . . . . 309--320
W. A. Sokalski and
A. Sawaryn and
H. Chojnacki Catalytic activity of the first
solvation shell in the CO$_2$ hydration
reaction . . . . . . . . . . . . . . . . 321--329
T. Georgian and
G. L. Findley Hamiltonian formulations of chemical
kinetics . . . . . . . . . . . . . . . . 331--338
G. Kluge and
G. Kania and
F. Achenbach and
E. Lippmann and
I. Novak and
L. Klasinc Photoelectron spectroscopy of
heterocycles: Ortho-disubstituted
quinoxalines . . . . . . . . . . . . . . 339--347
A. S. Prakash and
I. S. Zegar and
M. Shahbaz and
P. R. Lebreton Stereoelectronic aspects of the
intercalative binding of
benz[a]anthracene metabolite models to
DNA . . . . . . . . . . . . . . . . . . 349--356
Colin Thomson and
Richard Brandt Theoretical investigations of the
structure of potential inhibitors of the
enzyme glyoxalase-I . . . . . . . . . . 357--373
Joyce J. Kaufman and
Walter S. Koski and
P. C. Hariharan and
Jack Crawford and
David M. Garmer and
Louis Chan-Lizardo Prediction of toxicology and
pharmacology based on model toxicophores
and pharmacophores using the new
TOX-MATCH--PHARM-MATCH program . . . . . 375--415
Per-Olov Löwdin and
Michael Zerner Introduction . . . . . . . . . . . . . . vii--vii
Anonymous Masthead . . . . . . . . . . . . . . . . i--i
Gunnar Wijkman Opening remarks . . . . . . . . . . . . IX--X
David A. Micha and
Per-Olov Löwdin Introduction, Part I . . . . . . . . . . 1--1
Gunnar Wijkman Opening address . . . . . . . . . . . . 3--4
David R. Bates Scientific reminiscences . . . . . . . . 5--32
R. Mccarroll The molecular model of electronic
transitions in atom--atom collisions:
Successes and shortcomings . . . . . . . 33--35
J. B. Delos Quantum theory of slow atomic collisions 37--48
R. E. Olson Ionic--covalent collision interactions 49--64
Albert P. Hickman Collisional phenomena involving Rydberg
atoms . . . . . . . . . . . . . . . . . 65--76
Donald G. Truhlar Recent progress in atomic and molecular
collisions and the interface with
electronic structure theory . . . . . . 77--87
Vincent McKoy and
Diane Lynch and
Robert R. Lucchese Dynamics of molecular photoionization
processes . . . . . . . . . . . . . . . 89--100
J. E. Bloor Overlapping spheres continuum
multiple-scattering X$\alpha$
calculations of elastic cross sections
in electron-molecule scattering . . . . 101--112
Erkki Brändas and
Piotr Froelich Rigorous determination of cross sections
via complex transformations . . . . . . 113--116
Magnus Rittby and
Nils Elander and
Erkki Brändas Complex rotated Titchmarsh--Weyl theory:
A review and some recent results . . . . 117--126
A. E. S. Green and
P. F. Schippnick and
D. E. Rio Reactive hydrogen--oxygen collisions in
combustion and radiolysis . . . . . . . 127--136
Paul G. Mezey The differentiable manifold model of
quantum-chemical reaction networks . . . 137--152
David A. Micha Variational determination of
self-consistent interactions in atomic
collisions . . . . . . . . . . . . . . . 153--161
Grazyna Staszewska and
David W. Schwenke and
Donald G. Truhlar Optical model for electron scattering by
Ar at 30--3000eV: Test of the adiabatic
model for charge polarization and a
quasi-free scattering model for
inelastic effects . . . . . . . . . . . 163--176
Koichi Yamashita and
Tokio Yamabe The intrinsic reaction coordinate
approach in polyatomic reaction dynamics 177--189
David W. Norcross Review of electron-molecule scattering 191--191
P. K. Swaminathan and
David A. Micha Molecular photodissociation by visible
and ultraviolet radiation: Time
evolution and state-to-state cross
sections . . . . . . . . . . . . . . . . 192--192
Larry P. Davis and
Almon G. Turner 1-nitropropene: A model compound for the
theoretical study of TNT decomposition 193--193
Eduardo Vilallonga and
David A. Micha Asymptotic expansions of
time-correlation functions for energy
transfer in molecular collisions . . . . 194--194
Charles A. Weatherford Vibrational resonances in the
frame-transformation theory of
electron-H$_2$ scattering . . . . . . . 195--195
Joyce J. Kaufman Ab-initio potential energy functions for
scattering from energy-partitioned
ab-initio SCF intermolecular energies
plus dispersion . . . . . . . . . . . . 197--198
Yngve Öhrn and
Per-Olov Löwdin Introduction, Part II . . . . . . . . . 199--199
John Avery and
Zhen-Yi Wen Matrix elements of a many-particle
Hamiltonian evaluated using
hyperspherical coordinates . . . . . . . 201--206
R. E. Coffman A general approximation to the
two-center exchange integral between
complex STOS . . . . . . . . . . . . . . 207--216
C. L. Davis and
E. N. Maslen Series wave functions for the helium
atom . . . . . . . . . . . . . . . . . . 217--225
N. L. Allan and
N. H. March Compton profile, $(e, 2 e)$ studies, and
``atoms in molecules'' . . . . . . . . . 227--240
Hiroshi Nakatsuji Cluster expansion of the wave function.
Ionization and excitation spectra of NO
radical studied by the SAC and SAC--CI
theory . . . . . . . . . . . . . . . . . 241--255
Peter Pulay Variational formulation and gradient
evaluation for coupled electron pair
approximations: A model study . . . . . 257--263
Geerd H. F. Diercksen and
Björn O. Roos and
Andrzej J. Sadlej Electron correlation and properties of
many-electron systems . . . . . . . . . 265--288
Paul G. Jasien and
Clifford E. Dykstra The significance of double substitutions
in well-correlated electronic wave
functions . . . . . . . . . . . . . . . 289--296
B. G. Adams and
K. Jankowski A study of quasidegeneracy effects in
the be-isoelectronic series . . . . . . 297--306
John A. Pople and
Michael J. Frisch and
Brian T. Luke and
J. Stephen Binkley A Mòller--Plesset study of the energies
of AH$_n$ molecules (A $=$ Li to F) . . 307--320
E. J. Brändas and
G. L. Bendazzoli and
F. Ortolani Size extensivity corrections to a
multireference CI by means of a
random-phase average procedure . . . . . 321--329
J. S. Binkley and
M. J. Frisch ab initio determination of bond
dissociation energies: The first-row
diatomics CO, N$_2$, NO, O$_2$, and
F$_2$ . . . . . . . . . . . . . . . . . 331--337
L. Smentek-Mielczarek and
K. Jankowski Effect of electron correlation on the
forced electric-dipole transition
probabilities in f$^N$ systems. III.
Some aspects of the mechanism of
hypersensitive transitions . . . . . . . 339--346
Yoon S. Lee and
Rodney J. Bartlett A multireference many-body perturbation
theory study of Be $+$ H$_2$
$\rightarrow$ BeH$_2$ . . . . . . . . . 347--356
Walter B. England Ordinary field-theoretic methods for
self-consistent wave functions which
describe bond formation and
dissociation. III. The commutative
coupling approximation . . . . . . . . . 357--365
M. Trsic and
W. G. Laidlaw The use of the Hartree--Fock--Slater
eigenvalues to estimate excitation and
ionization energies in sulfur--nitrogen
compounds . . . . . . . . . . . . . . . 367--374
W. Andrzej Sokalski and
Szczepan Roszak and
Alfred H. Lowrey and
P. C. Hariharan and
Walter S. Koski and
Joyce J. Kaufman and
Richard S. Miller Crystal structure studies using
ab-initio potential functions from
partitioned ab-initio MODPOT/VRDDO SCF
energy calculations. I. N$_2$ and CO$_2$
test cases. II. Nitromethane,
CH$_3$NO$_2$ . . . . . . . . . . . . . . 375--391
A. Palma and
J. Morales Franck--Condon factors and ladder
operators. I. Harmonic oscillator . . . 393--400
William L. Luken and
Joseph M. Leonard and
John C. Culberson Application of the saddle-point
variational method to
self-consistent-field wave functions . . 401--405
S. A. Alexander and
Carol Mcdonald and
F. A. Matsen Ab initio surfaces of singlet and
triplet methylene . . . . . . . . . . . 407--414
Henry A. Kurtz and
Brian Weiner and
Hans Jòrgen Aa. Jensen The polarization propagator based on an
AGP state: Theory and application to the
helium atom . . . . . . . . . . . . . . 415--423
G. G. Hall Reactions in the liquid phase . . . . . 425--429
N. R. Kestner and
M. D. Newton and
T. L. Mathers Potential energy calculations for
various water dimer configurations . . . 431--439
M. Barysz and
N. Trinajsti\'c and
J. V. Knop On the similarity of chemical structures 441--451
Paul G. Mezey Inequalities and homotopy relations in
reaction topology . . . . . . . . . . . 453--460
E. Deumens and
L. Lathouwers Highly accurate solutions of generator
coordinate nuclear motion equations . . 461--469
Erik W. Thulstrup and
Josef Michl Optical spectroscopy on partially
oriented samples . . . . . . . . . . . . 471--482
Armando C. Ferraz and
José R. Leite Variational cellular model of the energy
bands of silicon . . . . . . . . . . . . 483--490
R. D. Etters and
A. A. Helmy and
K. Kobashi Ground-state structural and magnetic
properties of solid $\alpha$ and
$\beta$-O$_2$ . . . . . . . . . . . . . 491--499
John E. Harriman Density matrix and density functional
theory with a Gaussian wavepacket basis 501--515
W. L. Clinton and
C. A. Frishberg and
M. J. Goldberg and
L. J. Massa and
P. A. Oldfield Density matrix model for coherent X-ray
diffraction: Study of experimental
factors related to idempotency . . . . . 517--525
D. Bagayoko Contraction of Gaussian basis sets and
the total energy of fcc copper . . . . . 527--535
P. Csavinszky Variational calculation of the potential
resulting from a localized arbitrary
spherically symmetric charge
distribution . . . . . . . . . . . . . . 537--540
John A. Moriarty Generalized pseudopotential theory of
$d$-band metals . . . . . . . . . . . . 541--554
D. J. Klein and
W. A. Seitz and
M. A. Garcia-Bach and
J. M. Picone and
D. C. Foyt Variational localized-site cluster
expansions. XI. Coherent state
derivation of effective Heisenberg
Hamiltonians . . . . . . . . . . . . . . 555--571
C. P. Flynn and
A. B. Kunz Recent results for excitonic processes
in the spectra of metals and alloys . . 573--582
Marvin L. Cohen Fifty years of pseudopotentials . . . . 583--595
C. B. Duke and
W. K. Ford The electronic structure of polymers:
Relation to molecular architecture . . . 597--608
J. W. Mintmire and
C. T. White Theoretical photoelectron cross sections
for chain polymers . . . . . . . . . . . 609--612
Ron Shepard and
Raymond A. Bair and
Robert A. Eades and
Albert F. Wagner and
Michael J. Davis and
Lawrence B. Harding and
Thom H. Dunning, Jr. Quantum chemical calculations using the
Floating Point Systems, Inc. Model 164
attached processor . . . . . . . . . . . 613--622
A. Barry Kunz A series of tests of small- and
medium-scale computers commonly used for
computations by solid-state theorists
and quantum chemists . . . . . . . . . . 623--627
J. V. Knop and
K. Szymanski and
N. Trinajsti\'c Computers of tomorrow . . . . . . . . . 629--642
Cary Chabalowski and
P. C. Hariharan and
Joyce J. Kaufman and
Robert Buenker Ab-initio multireference CI calculations
on CH$_3$NO$_2$ confirm earlier
preliminary GVB and MCSCF/CI results
that HNO$_2$ and CH$_3$NO$_2$ have
multiconfiguration ground electronic
states even at equilibrium geometry as
well as multiconfiguration excited
states . . . . . . . . . . . . . . . . . 643--644
Joseph T. Golab and
Danny L. Yeager and
Poul Jòrgensen Proper characterization of MCSCF
stationary points . . . . . . . . . . . 645--645
David Emin Small-polaron formation and motion . . . 647--647
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Pekka Pyykkö Introduction . . . . . . . . . . . . . . 1--2
J. Sucher Foundations of the relativistic theory
of many-electron bound states . . . . . 3--21
I. P. Grant Relativistic atomic structure theory:
Some recent work . . . . . . . . . . . . 23--46
Z. B. Rudzikas Relativistic studies of atoms and ions
with complex configurations . . . . . . 47--55
V. \vC. \vSimonis and
J. M. Kaniauskas and
Z. B. Rudzikas Isospin basis for atoms in relativistic
approximation . . . . . . . . . . . . . 57--62
U. I. Safronova and
T. A. Tsirekidze Relativistic calculation of
autoionization widths of $1s 2s 2p_j J$,
$1s 2s^2$$^2S_{1/2}$, and $1s 2p_J^2
p_j^\prime J$ levels . . . . . . . . . . 63--68
A. K. Pokleba and
U. I. Safronova $1/Z$ perturbation theory for
calculation of line strengths in the
neon isoelectronic sequence . . . . . . 69--75
J. Migdalek and
W. E. Baylis Core polarization and relativistic
effects competition in the first
ionization potentials for some systems
in the Cu, Ag, and Au isoelectronic
sequences . . . . . . . . . . . . . . . 77--77
John Avery Use of the $S$-matrix in the
relativistic treatment of resonance
energy transfer . . . . . . . . . . . . 79--96
B. Fricke and
A. Rosén Collision systems . . . . . . . . . . . 97--105
Werner Kutzelnigg Basis set expansion of the Dirac
operator without variational collapse 107--129
Kenneth S. Pitzer Relativistic calculations of
dissociation energies and related
properties . . . . . . . . . . . . . . . 131--148
Luis R. Kahn Electronic structure of molecules using
one-component wave functions and
relativistic effective core potentials 149--183
D. E. Ellis and
G. L. Goodman Self-consistent Dirac--Slater
calculations for molecules and embedded
clusters . . . . . . . . . . . . . . . . 185--200
Sven Larsson and
Lars-Fride Olsson and
Arne Rosén Electronic structure of the
PdCl$_4^{2-}$ and PtCl$_4^{2-}$ ions . . 201--209
Lawrence L. Lohr, Jr. Electronegativity equalization and the
electronic structure of polyhedral
clusters of main-group atoms . . . . . . 211--221
A. Viste and
P. Pyykkö Spin-orbit excitation in the system I +
I$_2$: Relativistically parameterized
extended-Hückel calculations . . . . . . 223--231
N. Egede Christensen Relativistic band structure calculations 233--261
J. Von Boehm and
H. M. Isomäki Relativistic corrections to the valence
and conduction band edges of anisotropic
semiconductors . . . . . . . . . . . . . 263--263
Anonymous Announcement. International academy of
quantum molecular sciences . . . . . . . 273--273
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Eugene S. Kryachko On construction of diatomic potential
energy functions . . . . . . . . . . . . 277--291
Padeleimon Karafiloglou Analytical MO study of the
singlet--triplet coupling in xylylenes 293--308
R. L. Flurry, Jr. Groups of simple graphs . . . . . . . . 309--320
Roy Kari Parametrization and comparative analysis
of the BFGS optimization algorithm for
the determination of optimum linear
coefficients . . . . . . . . . . . . . . 321--329
Besnik Sykja and
Jean-Louis Calais Gap equations for molecular systems . . 331--346
Toshikatsu Koga Momentum density interpretation of the
H(1s)--H$^+$ long-range force . . . . . 347--354
Joseph M. Leonard and
William L. Luken Calculation of localized molecular
orbitals . . . . . . . . . . . . . . . . 355--365
Steef de Bruijn Analysis of the inadequacies of some
semi-empirical MO methods as theories of
structure and reactivity . . . . . . . . 367--390
D. Schuch and
K.-M. Chung and
H. Hartmann Nonlinear Schrödinger-type field equation
for the description of dissipative
systems. II. Frictionally damped motion
in a magnetic field . . . . . . . . . . 391--410
Raymond A. Poirier and
Raymond Daudel and
Roy E. Kari and
Imre G. Csizmadia Ab initio calculations on
sulfur-containing compounds. II.
One-electron properties of H$_2$S . . . 411--421
J. Paldus and
M. Takahashi Bond length alternation in cyclic
polyenes. IV. Finite-order perturbation
theory approach . . . . . . . . . . . . 423--443
Andrew T. Pudzianowski and
Gilda H. Loew Mechanistic studies of oxene reactions
with organic substrates: Reaction paths
on MNDO enthalpy surfaces---models for
cytochrome P450 oxidations . . . . . . . 445--445
William J. Taylor Rayleigh--Schrödinger perturbation theory
for many-electron systems with
partitioning of configurations by orders
of excitation . . . . . . . . . . . . . 447--447
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Piotr Piecuch Spherical tensor theory of long-range
interactions between two molecules . . . 449--473
R. Lochmann and
Th. Weller Calculation of systems involving strong
delocalized bonds within a modified
PCILO framework. I. Valence-bond PCILO
method . . . . . . . . . . . . . . . . . 475--481
Michel Pelissier and
Ernest R. Davidson Frozen orbital effects in the
computation of excitation energies of
the iron atom . . . . . . . . . . . . . 483--491
Patricia R. Laurence and
Peter Politzer Some reactive properties of
chlorooxirane, a likely carcinogenic
metabolite of vinyl chloride . . . . . . 493--502
B. Jönsson and
S. Romano and
G. Karlström Quantum-mechanical and statistical
mechanical studies of the torsional
barrier of H$_2$O$_2$ in aqueous
solution . . . . . . . . . . . . . . . . 503--514
J. C. Facelli and
C. G. Giribet and
R. H. Contreras A theoretical study of medium effects on
the transmission mechanisms of the Fermi
contact term of spin--spin coupling
constants in the acetamide molecule . . 515--525
Akinori Sarai and
Minoru Saito Theoretical studies on the interaction
of proteins with base pairs. I. Ab
initio calculation for the effect of
H-bonding interaction of proteins on the
stability of adenine--uracil pair . . . 527--533
Dai-Kai Pan and
Bang-Rong Zhang Theoretical calculation of vertical
ionization potentials of B$_2$H$_6$ by
means of $\Delta E_{\rm SCF}$ procedures 535--542
Josef Kalcher and
Alexander Sax and
Gottfried Olbrich Ab initio and pseudopotential
calculations on the singlet and triplet
states of the disilyne isomers . . . . . 543--552
M. D. Gould and
G. S. Chandler Unitary group approach to the
many-electron problem. I. Matrix element
evaluation and shift operators . . . . . 553--601
M. D. Gould and
G. S. Chandler Unitary group approach to the
many-electron problem. II. Adjoint
tensor operators for U (n) . . . . . . . 603--633
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Eugene S. Kryachko Four-dimensional density and energy
density functional . . . . . . . . . . . 637--644
Serge A. Beznosjuk and
Eugene S. Kryachko Density functional theory: Approximating
quasiparticle density functional . . . . 645--651
Chia-Chung Sun and
Xue-Qui Li and
Au-Chin Tang Lie algebra and unitarily invariant
decomposition of Hermitian operators . . 653--666
Imre Bálint and
Miklós I. Bán A procedure for determining reaction
paths and saddle points . . . . . . . . 667--675
A. Requena and
J. Zuñiga and
R. Peña Vibrational--rotational levels of
diatomic RKR potentials . . . . . . . . 677--686
Klaus Gustav and
Roland Colditz Vibronic coupling of electronic states.
IV. Harmonic CBO potentials with equal
minima positions---the influence of
different vibronic coupling strengths on
the electronic absorption and emission
spectra containing a longest-wavelength
electronically forbidden transition . . 687--697
Suqian Jin and
Ruozhuang Liu Quantum-chemical study of electrophilic
addition reaction of iodine to ethylene 699--705
Ruben Pauncz New derivation of the
Waller--Hartree--Fock spatial wave
function . . . . . . . . . . . . . . . . 707--713
Josep M. Riera and
Josep Mariné Chemical shifts calculation in a CNDO
framework. I. Formulation and analysis
of the model . . . . . . . . . . . . . . 715--721
Michel Pelissier and
Ernest R. Davidson Bonding in alkali metal homonuclear
diatomics . . . . . . . . . . . . . . . 723--731
Villiam Klimo and
Josef Ti\vno Study of potential curves by UHF-type
methods. VI. Spin-extended Hartree--Fock
method . . . . . . . . . . . . . . . . . 733--742
Anil Saran and
C. L. Chatterjee Molecular orbital studies on the
structure of nucleoside analogs. IV.
Conformation of 3-deazapurine
nucleosides . . . . . . . . . . . . . . 743--752
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Marek Fraczak Statistical representation of atomic
systems structure. I. Total binding
energy as a function of the relative
information content . . . . . . . . . . 755--766
A. I. Panin Method of recurrent construction of
Löwdin spin-adapted wave functions. IV.
Matrix element evaluation problem . . . 767--793
Lawrence J. Dunne and
George M. Bell and
Leon L. Combs Molecular theory of critical phenomena
in aliphatic carboxylic acid monolayers 795--808
Kalyan Kumar Das and
Debashis Mukherjee and
Sankar Prasad Bhattacharyya and
Debendra Madhab Bhattacharyya and
Priyotosh Khan Convergence problems in SCF
calculations: Further applications of a
new technique based on the use of
inverse Fock operator . . . . . . . . . 809--816
Michael C. Böhm The band structure of
porphyrinatonickel(II). A semiempirical
crystal orbital study based on the
tight-binding formalism . . . . . . . . 817--851
Paul G. Mezey A general formulation of the ``quantum
chemical le Chatelier principle'' . . . 853--861
M. Defranceschi and
M. Suard and
G. Berthier Numerical solution of Hartree--Fock
equations for a polyatomic molecule:
Linear H$_3$ in momentum space . . . . . 863--867
Joanne Bauer, Sr. and
Peter Politzer The effect of an epoxide--nucleophile
reaction upon hydrogen bonding involving
the nucleophile . . . . . . . . . . . . 869--879
G. G. Hall and
C. M. Smith Fitting electron densities of molecules 881--890
Edward J. Shipsey Asymptotic analysis of exchange
interactions . . . . . . . . . . . . . . 891--914
Jeremiah N. Silverman Generalized Hellmann--Feynman and
curvature theorems in classical and
quantum mechanics . . . . . . . . . . . 915--928
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
P. Lazzeretti and
E. Rossi and
R. Zanasi Singularities of magnetic-field induced
electron current density: a study of the
ethylene molecule . . . . . . . . . . . 929--940
A. W. Niukkanen Fourier transforms of atomic orbitals.
I. Reduction to four-dimensional
harmonics and quadratic transformations 941--955
A. W. Niukkanen Fourier transforms of atomic orbitals.
II. Convolution theorems . . . . . . . . 957--964
Atri Mukhopadhyay On the use of spin graphs for spin
adapting many-body perturbation theory 965--1002
S. Ramasesha and
Z. G. Soos Diagrammatic valence-bond theory for
finite model Hamiltonians . . . . . . . 1003--1021
Francisco M. Fernández and
Gustavo A. Arteca and
Eduardo A. Castro Calculation of bound-state energies from
a variational functional method . . . . 1023--1033
Alfredo M. Simas and
Vedene H. Smith, Jr. and
Per Kaijser The nodal structure of the momentum
distributions of molecules . . . . . . . 1035--1044
Chia-Chung Sun and
Xue-Qui Li and
Au-Chin Tang On the unitarily invariant decomposition
of Hermitian operators . . . . . . . . . 1045--1054
R. Lochmann and
Th. Weller and
H.-J. Köhler A modified PCILO framework using the
CNDO /Boyd--Whitehead parametrization 1055--1060
R. Lochmann and
Th. Weller Calculation of periodic molecular
systems with perturbed periodicity
within the PCILO framework. II. Model
systems . . . . . . . . . . . . . . . . 1061--1067
John Avery and
Wen Zhen-Yi A formulation of the quantum-mechanical
many-body problem in terms of
hyperspherical coordinates . . . . . . . 1069--1087
M. D. Gould and
G. S. Chandler Unitary group approach to the
many-electron problem. III. Matrix
elements of spin-dependent Hamiltonians 1089--1109
R. D. Kent and
M. Schlesinger Unitary group approach to crystal field
theory: Projection operator approach . . 1111--1121
P. Lazzeretti and
E. Rossi and
R. Zanasi Magnetic properties and induced current
density in acetylene . . . . . . . . . . 1123--1134
Jack Simons and
Poul Jòrgensen Geometrical derivatives of dipole
moments and polarizabilities . . . . . . 1135--1150
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Xavier Gadea and
Daniel Maynau and
Jean-Paul Malrieu Effective valence bond Hamiltonian for
the cations of conjugated hydrocarbons 1--20
Stanislav Böhm and
Josef Kuthan An ab initio LCAO--MO study of the
substituent effect in benzenoid systems:
Meta- and para-substituted benzoic acids 21--33
Yuri Yu. Dmitriev and
Björn O. Roos Theory and computational methods for
studies of nonlinear phenomena in laser
spectroscopy. I. General formalism . . . 35--49
Björn O. Roos and
Yuri Yu. Dmitriev and
Matti Hotokka Theory and computational methods for
studies of nonlinear phenomena in laser
spectroscopy. II. Calculations of
steady-state wave functions . . . . . . 51--68
Milan Randi\'c and
Michael I. Davis Symmetry properties of chemical graphs.
VI. Isomerizations of octahedral
complexes . . . . . . . . . . . . . . . 69--89
A. M. Sapse and
C. S. Russell Ab initio calculations of
guanidinium--carboxylate interaction . . 91--99
B. T. Pickup and
A. Mukhopadhyay A unitary group formulation of many-body
theory: The spin-shift formalism . . . . 101--123
Atri Mukhopadhyay and
Barry T. Pickup A unitary group formulation of many-body
theory: Diagram systematics and use of
the spin shifts . . . . . . . . . . . . 125--143
L. C. Balbás and
M. L. Zorita and
J. A. Alonso Relation between total energy,
electronic potential at the nucleus, and
chemical potential of positive ions . . 145--149
I. Mayer Bond order and valence: Relations to
Mulliken's population analysis . . . . . 151--154
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Ajit J. Thakkar and
A. N. Tripathi and
Vedene H. Smith, Jr. Anisotropic electronic intracule
densities for diatomics . . . . . . . . 157--166
Andrzej Le\'s and
S\lawomir Grabowski Hydration of GABA and of the
GABA$\cdot$ZN$^{2+}$ complex: A Monte
Carlo simulation study . . . . . . . . . 167--181
Rifaat Hilal and
Hussein Moustafa Electronic structure of the peptide
linkage. I. Equilibrium geometry and
electronic properties of formhydroxamic
acid . . . . . . . . . . . . . . . . . . 183--196
Roberto Dovesi Ab initio Hartree--Fock approach to the
study of polymers: Application to
polyacetylenes . . . . . . . . . . . . . 197--212
Ludwik Adamowicz and
Rodney J. Bartlett New efficient numerical method for
solving pair correlation equations for
diatomic molecules . . . . . . . . . . . 213--221
Anne-Marie Sapse and
Louis Osorio and
Grace Snyder Ab initio studies of negative
ion-molecule(s) clusters present in the
atmosphere. II. OH$^-$ (H$_2$O)$_n$ for
$n = 0, 2, 3, 4$ . . . . . . . . . . . . 223--230
Anne-Marie Sapse and
Louis Osorio and
Grace Snyder Ab initio studies of negative
ion-molecule(s) clusters present in the
atmosphere. III. OH$^-$(CO$_2$)$_n$ for
$n = 1, 2$ . . . . . . . . . . . . . . . 231--236
Diane C. Rawlings and
Ernest R. Davidson and
Martin Gouterman Theoretical invstigations of the
electronic states of porphyrins. I.
Basis set development and predicted
spectrum of pyrrole . . . . . . . . . . 237--250
Diane C. Rawlings and
Ernest R. Davidson and
Martin Gouterman Theoretical investigations of the
electronic states of porphyrins. II.
Normal and hyper phosphorus porphyrins 251--274
Trygve U. Helgaker and
Jan Almlöf A second-quantization approach to the
analytical evaluation of response
properties for perturbation-dependent
basis sets . . . . . . . . . . . . . . . 275--291
Yves G. Smeyers Book Review: \booktitleETO multicenter
molecular integrals. Edited by Charles
A. Weatherford and Herbert W. Jones, D.
Reidel P., Dordrecht, Holland, 1982.
ISBN 90-277-1488-6 . . . . . . . . . . . 293--293
Osvaldo Goscinski and
Jean-Louis Calais Löwdin lectures . . . . . . . . . . . . . 295--295
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
P. Herzig Clebsch--Gordan coefficients for the
group chains $O \supset T \supset D_2$
and $T_d \supset T \supset D_2$ by the
method of projective representations . . 297--312
M. Esser Direct MRCI method for the calculation
of relativistic many-electron
wavefunctions. I. General formalism . . 313--338
\.Ilker Özkan General harmonic oscillator integrals by
the operator method . . . . . . . . . . 339--347
M. Takahashi and
J. Paldus Bond length alternation in cyclic
polyenes. V. Local finite-order
perturbation theory approach . . . . . . 349--371
Ludwik Adamowicz and
E. A. McCullough, Jr. N$^2$-time-dependent SCF scheme . . . . 373--381
Juan Carlos Paniagua and
Albert Moyano and
Luis María Tel Localized molecular orbitals for
multiple bonds in the ZDO approximation:
The $\sigma$-$\pi$ vs. banana bonds
dilemma . . . . . . . . . . . . . . . . 383--403
Maurice Kibler and
Tidjani Negadi Motion of a particle in a ring-shaped
potential: An approach via a
nonbijective canonical transformation 405--410
O. Novaro and
S. Castillo Multibody analysis of potential energy
surfaces for first- and second-row
tetramers. I. The tetrahedral structures
of P$_4$ and N$_4$ . . . . . . . . . . . 411--423
Patricia R. Laurence and
Timothy R. Proctor and
Peter Politzer Reactive properties of
trans-dichlorooxirane in relation to
the contrasting carcinogenicities of
vinyl chloride and
trans-dichloroethylen . . . . . . . . . 425--438
Zden\vek Slanina Adsorption-complex isomerism and
quantum-chemical studies in
heterogeneous catalysis . . . . . . . . 439--439
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
M. D. Gould and
G. S. Chandler A spin-dependent unitary group approach
to many-electron systems . . . . . . . . 441--455
J. O. O. Oriade Brillouin-zone double integrals . . . . 457--461
V. F. Golovko Iterative degenerate perturbation theory 463--478
Jacques Tillieu and
Augustin Van Groenendael Usage de l'alg\`egbre de Lie ${\rm
su}(n)$ dans l'étude des syst\`emes
quantiques \`a $n$ états. III. Définition
et obtention des constantes du mouvement
conjoncturelles. (French) [Use of Lie
algebra ${\rm su}(n)$ in the study of
quantum systems of $n$ states. III.
Definition and determination of
conjectured constants of movement] . . . 479--488
J. Katriel and
D. Feller and
E. R. Davidson Why is there a molecular relativistic
effect? . . . . . . . . . . . . . . . . 489--495
Francisco M. Fernández and
Eduardo A. Castro Perturbation theory without wave
function for multidimensional systems 497--505
K. V. Dinesha and
Juergen Hinze Configuration interaction matrix
elements for atoms using permutation
group algebra . . . . . . . . . . . . . 507--519
W. L. Feng and
O. Novaro Multibody analysis of potential energy
surfaces for first- and second-row
tetramers. II. The cases of O$_4$ and
S$_4$ . . . . . . . . . . . . . . . . . 521--533
Kazuhiro Ishida Molecular integrals arising in the
linear response theory of van der Waals
forces . . . . . . . . . . . . . . . . . 535--559
Per-Olov Löwdin and
Jean-Louis Calais and
Yngve Öhrn Editor' Note . . . . . . . . . . . . . . i--i
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Giuseppe Del Re and
Vincenzo Barone and
Francesco Lelj The mechanisms of elementary
physicochemical processes: An
introductory report . . . . . . . . . . 563--591
Josiane Serre Theoretical approach of the chemical
reactivity: The S$_N$ 2 reaction . . . . 593--605
Zden\vek Havlas and
Rudolf Zahradník Theoretical studies of reaction
mechanism in chemistry . . . . . . . . . 607--619
Vincenzo Barone and
Nadia Bianchi and
Francesco Lelj and
Nino Russo Gas phase unimolecular 1,1-hydrogen
elimination: Reaction mechanism and
isotope effect . . . . . . . . . . . . . 621--636
Rosanna Bonaccorsi and
Caterina Ghio and
Jacopo Tomasi On a semiclassical interpretation of
inter- and intramolecular interactions 637--686
Robert G. Parr Remarks on the concept of an atom in a
molecule and on charge transfer between
atoms on molecule formation . . . . . . 687--692
R. McWeeny Simple models for large-molecule
calculations . . . . . . . . . . . . . . 693--708
A. Julg The concept of the chemical bond . . . . 709--715
J. Delhalle Convergence of LCAO density matrices in
Hartree---Fock calculations on extended
model chains . . . . . . . . . . . . . . 717--723
Hermann Stoll and
Lászlö V. Szentpály and
Patricio Fuentealba and
Jürgen Flad and
Michael Dolg and
Franz-xaver Fraschio and
Peter Schwerdtfeger and
Gudrun Igel and
Heinzwerner Preuss Pseudopotential calculations including
core-valence correlation: Alkali and
noble-metal compounds . . . . . . . . . 725--727
Per N. Skancke On the interplay between theory and
experiment in molecular structure
problems: Some case studies . . . . . . 729--741
Sándor Fliszár Charge distributions and chemical
effects. XXXIV. Concepts involved in an
approximate, but accurate, description
of bond energies . . . . . . . . . . . . 743--752
M. Seel The effect of an impurity in
quasi-one-dimensional systems: Green's
function and cluster model approach in
comparison . . . . . . . . . . . . . . . 753--768
Nicola Montella and
Vincenzo Barone and
Giuseppe Del Re Charge transfer in adsorbate-substrate
systems: Extension of the
Anderson--Newns treatment to two- and
three-dimensional substrates . . . . . . 769--774
M. Bourg Preliminary results of a theoretical ab
initio model study of adsorption on
ionic crystals . . . . . . . . . . . . . 775--781
R. Pucci and
M. Baldo and
A. Martin-Rodero and
G. Piccitto and
P. Tomasello Dimensional and geometrical effects on
the electronic structure of polycyclic
hydrocarbons . . . . . . . . . . . . . . 783--791
Joachim Sauer and
Rudolf Zahradník Quantum chemical studies on zeolites and
silica . . . . . . . . . . . . . . . . . 793--822
Giuseppe Iadonisi and
Andrea C. Levi Electron-hole pair excitation in
atom-surface scattering . . . . . . . . 823--830
T. C. Collins and
M. Chandrasekhar and
M. Seel A review of a theoretical model of the
excitonic superconductivity in CdS and
CuCl . . . . . . . . . . . . . . . . . . 831--841
John Avery A model for biological specificity . . . 843--855
Pavel Hobza and
Rudolf Zahradník and
Janos Ladik Origin of high efficiency and
specificity of biochemical reactions . . 857--872
L. Paolillo and
S. Andini and
L. Ferrara and
S. Wurzburger Structure and function of protamines: An
investigation of clupeine properties by
nuclear magnetic resonance . . . . . . . 873--888
P. A. Temussi and
F. Lelj and
T. Tancredi and
M. A. Castiglione Morelli and
A. Pastore Soft agonist receptor interactions:
Theoretical and experimental simulation
of the active site of the receptor of
sweet molecules . . . . . . . . . . . . 889--906
C. Sandorfy The photochemical primary step and the
potential in the proton bridge of the
chromophore of visual pigments and
bacteriorhodopsin . . . . . . . . . . . 907--915
John Avery A model of the primary process in
photosynthesis . . . . . . . . . . . . . 917--931
T. Theophanides Metal ions in biological system . . . . 933--941
Jacques Ricard and
Georges Noat Dynamics of enzyme reactions in solution
and in heterogeneous media . . . . . . . 943--953
János Ladik and
Ji\vrí \vCí\vzek Probable physical mechanisms of the
activation of oncogenes through
carcinogens . . . . . . . . . . . . . . 955--964
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Giuseppe Del Re Introduction . . . . . . . . . . . . . . v--vi
Maciej Gutowski and
Grzegorz Cha\lasi\'nski and
Jeanne Van Duijneveldt-Van De Rijdt Effective basis sets for calculations of
exchange-repulsion energy . . . . . . . 971--982
Paul G. Mezey The metric properties of the reduced
nuclear configuration space . . . . . . 983--985
Joseph Oriade Solution of a correlation function's
defining integral equation for complex
domains . . . . . . . . . . . . . . . . 987--992
F. Fratev and
V. Enchev and
P. Karadakov and
O. Castaño A classification of polyenes into $4L +
2$- and $4L$-classes on the basis of
Coulson's bond orders and information
theory and its application to the
interpretation of electrocyclic
reactions . . . . . . . . . . . . . . . 993--1015
C. A. Nicolaides and
Th. Mercouris and
Y. Komninos Many-electron theory of autoionizing
states using complex coordinates: The
position and the partial and total
widths of the Ne$^+$ $1s$ hole state . . 1017--1027
M. Fabbri and
L. F. Perondi Statistical computer-aided calculation
of molecular integrals . . . . . . . . . 1029--1037
Mario A. Natiello and
Gustavo E. Scuseria Convergence properties of Hartree--Fock
SCF molecular calculations . . . . . . . 1039--1049
K. D. Sen Semiempirical estimates of static
multipole polarizabilities for free
atoms . . . . . . . . . . . . . . . . . 1051--1052
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
George Wald Life and mind in the universe . . . . . 1--15
Sidney W. Fox Molecular selection in the roots of
evolved life and mind . . . . . . . . . 17--29
Per-Olov Löwdin Some aspects on the relation between the
natural sciences and the human mind: An
introduction to a panel discussion on
the ``origin of life and mind'' . . . . 31--43
R. K. Mishra The living state. XIII. Does matter
become ``mind''? . . . . . . . . . . . . 45--53
P. T. Landsberg Two general problems in quantum biology 55--61
Albert Szent-Györgyi Protometabolism . . . . . . . . . . . . 63--67
Richard S. Young Extraterrestrial exploration and the
origin of life . . . . . . . . . . . . . 69--72
D. L. Stein A model for the origin of biological
information . . . . . . . . . . . . . . 73--86
Vahe Bedian The origin of the genetic code . . . . . 87--89
Klaus Dose Self-instructed condensation of amino
acids and the origin of biological
information . . . . . . . . . . . . . . 91--101
Sidney W. Fox and
Charles R. Windsor Reproducibility of amino acid
compositions in repeated
copolymerizations of amino acids . . . . 103--108
A. M. Findley and
G. L. Findley Genetic coding theory: Multiple
mitochondrial genetic codes . . . . . . 109--116
Brian T. Luke and
Abha G. Gupta and
Gilda H. Loew and
James G. Lawless and
David H. White Theoretical investigation of the role of
clay edges in prebiotic peptide bond
formation. I. Structures of acetic acid,
glycine, H$_2$SO$_4$, H$_3$PO$_4$,
Si(OH)$_4$, and Al(OH) . . . . . . . . . 117--135
Milan Randi\'c Nonempirical approach to
structure--activity studies . . . . . . 137--153
Peter Politzer and
Patricia R. Laurence Halogenated hydrocarbon epoxides:
Factors underlying biological activity 155--166
Christopher Reynolds and
Colin Thomson Ab initio calculations relevant to the
mechanism of chemical carcinogenesis by
N-nitrosamines. I. The nitrosation of
amines . . . . . . . . . . . . . . . . . 167--181
Aleksander P. Mazurek and
Harel Weinstein and
Roman Osman and
Sid Topiol and
Barbara Jones Ebersole Theoretical and experimental studies of
drug--receptor interactions:
Determinants for recognition of
5-hydroxytryptamine analogs . . . . . . 183--194
Richard B. Brandt and
Jerome Laux and
Colin Thomson and
Morris A. Johnson and
Marvin Gross Inhibition of glyoxalase I in vitro by
flavones . . . . . . . . . . . . . . . . 195--200
Steve Scheiner and
M. M. Szcz\ke\'sniak Interactions involving aromatic systems:
Benzene $+$ acetylene . . . . . . . . . 201--208
Hywel Morgan and
Ronald Pethig Experimental studies of proton transport
in hydrated lysozyme and
$\alpha$-cyclodextrin . . . . . . . . . 209--216
Peter R. C. Gascoyne and
Albert Szent-Györgyi Anomalous electrochemical and electron
spin resonance properties of some
biologically relevant
methoxyl-substituted quinones . . . . . 217--222
S. Suhai First principles charge transfer exciton
theory of the UV spectrum of DNA . . . . 223--235
Gert Kluge and
Gabriele Kania and
Frank Achenbach and
Horst Wilde and
Igor Novak and
Leo Klasinc Photoelectron spectra and gas phase
tautomerism of some pyrazolones . . . . 237--248
James R. Rabinowitz A model for some of the effects of an
externally applied electric field on
charged membrane constituents . . . . . 249--256
Naba K. Ray and
Giorgio Bolis and
Masayuki Shibata and
Robert Rein Potential derived point charge model
study of electrostatic interaction
energies in some complexes of water with
uracil, thymine, and cytosine . . . . . 257--266
Paul G. Mezey Hyperspherical coordinate representation
of potential surfaces of large molecules 267--272
Sylvie Furois-Corbin and
Bernard Pullman and
Richard Lavery Effect of nucleic acid flexibility upon
ASIF (accessible surface integrated
field). Possible significance for
biochemical reactivity exemplified by
aflatoxin B$_1$ binding . . . . . . . . 273--286
George R. Pack and
C. V. Prasad New developments in computational
polyelectrolyte theory . . . . . . . . . 287--299
P. K. Mehrotra and
M. Mezei and
D. L. Beveridge Monte Carlo determination of the
internal energies of hydration for the
Ala dipeptide in the C$_7$, C$_5$,
$\alpha_R$, and P$_{II}$ conformations 301--308
Peter R. C. Gascoyne and
Jane A. McLaughlin and
Ronald Pethig and
Albert Szent-Györgyi and
Chiu-Nan Lai and
Frederick F. Becker Quenching of anionic free radicals by
normal and transformed cells: A probe of
phenotypic changes . . . . . . . . . . . 309--314
C. M. Venkatachalam and
S. Alonso-Romanowski and
K. U. Prasad and
D. W. Urry The Leu$^5$ gramicidin A analog:
Molecular mechanics calculations and
analysis of single channel steps related
to multiplicity of conducting states . . 315--326
Herbert A. Pohl and
K. Pollock and
H. Rivera The electrofusion of cells . . . . . . . 327--345
T. Georgian and
J. M. Halpin and
G. L. Findley Hamiltonian dynamics of simple chemical
reactions . . . . . . . . . . . . . . . 347--353
Muttaiya Sundaralingam and
John R. Rubin and
John F. Cannon Nonenzymatic hydrolysis of RNA:
Pb(II)-catalyzed site specific
hydrolysis of transfer RNA. The role of
the tertiary folding of the
polynucleotide chain . . . . . . . . . . 355--366
Herbert A. Pohl Natural alternating fields associated
with living cells . . . . . . . . . . . 367--368
Anonymous Introduction . . . . . . . . . . . . . . vii--viii
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Kimio Ohno Professor Masao Kotani . . . . . . . . . 1--9
Masao Kotani Scientific reminiscence---my pilgrimage
through quantum molecular sciences . . . 11--20
Magnus Faxen Introductory remarks . . . . . . . . . . 21--24
Harrison Shull Science and international relations:
Competitive cooperation . . . . . . . . 25--32
Ch. Obcemea Response theory of open quantum systems 33--41
F. A. Matsen Canonical generator states and their
symmetry adaptation . . . . . . . . . . 43--56
J. Morales and
A. Palma and
M. Berrondo Algebraic approach to one- and
two-center harmonic oscillator integrals 57--60
Herbert W. Jones Formulas for three-center exchange
integrals by computer implementation of
the Löwdin $\alpha$-function method . . . 61--66
Jean-Louis Calais and
Juan Antonio Cogordan Charge current waves in a
one-dimensional Coulomb gas . . . . . . 67--76
Paul G. Mezey The algebraic structure of
quantum-chemical reaction mechanisms . . 77--85
Robert G. Brown and
Mikael Ciftan A generalized non-muffin-tin theory of
band structure . . . . . . . . . . . . . 87--104
James R. Chelikowsky and
Steven G. Louie and
David Vanderbilt and
C. T. Chan Total energy method for solids and solid
surfaces . . . . . . . . . . . . . . . . 105--120
V. A. Lobatch and
A. B. Sobolev and
I. R. Rubik and
O. E. Taurian and
J.-L. Calais A critical study of the cluster model
for ionic crystals . . . . . . . . . . . 121--130
Aatto Laaksonen and
Giorgina Corongiu and
Enrico Clementi Theoretical modeling of sodium chloride
and related systems. I. The interaction
energies . . . . . . . . . . . . . . . . 131--140
Joseph Delhalle and
Joseph G. Fripiat and
Frank E. Harris Evaluation of computational aspects of a
modified CS--LCAO--SCF--CO strategy for
electronic structure calculations of
extended model chains . . . . . . . . . 141--152
Y. J. I'haya and
S. Narita and
Y. Fujita and
H. Ujino Ab initio crystal orbital calculations
on (CH)$_n$ and (HF)$_n$ with extended
basis sets . . . . . . . . . . . . . . . 153--159
S. Suhai Electron correlation effects on the
mechanical and optical properties of
polymers . . . . . . . . . . . . . . . . 161--171
D. R. Salahub and
F. Raatz Effects of chemisorption and alloying on
the magnetism of nickel clusters . . . . 173--182
D. E. Ellis Local density studies on
transition-metal clusters, surfaces, and
the oxide defect state . . . . . . . . . 183--193
Paul D. Hale and
Mark A. Ratner Intramolecular electron transfer, with
bridge assistance and without, in
molecules and models . . . . . . . . . . 195--211
J. Logan and
M. D. Newton and
J. O. Noell Factors governing electronic
localization in transition metal
clusters and complexes . . . . . . . . . 213--235
J. Paldus and
M. Takahashi and
B. W. H. Cho Degeneracy and coupled-cluster
approaches . . . . . . . . . . . . . . . 237--244
L. Adamowicz and
W. D. Laidig and
R. J. Bartlett Analytical gradients for the
coupled-cluster method . . . . . . . . . 245--254
Hideo Sekino and
Rodney J. Bartlett A linear response, coupled-cluster
theory for excitation energy . . . . . . 255--265
Leszek Z. Stolarczyk and
Hendrik J. Monkhorst Coupled-cluster method with optimized
reference state . . . . . . . . . . . . 267--291
S. M. Blinder On Green's functions, propagators, and
Sturmians for the nonrelativistic
Coulomb problem . . . . . . . . . . . . 293--307
B. T. Pickup and
A. Mukhopadhyay Spin-shift propagators . . . . . . . . . 309--319
John Avery and
Birte L. Christensen-Dalsgaard and
Peter Sommer Larsen and
Shen Hengyi Application of hyperspherical
coordinates to the correlation problem 321--338
E. Deumens and
L. Lathouwers and
P. Van Leuven and
Y. Öhrn The generator coordinate approximation
for H$_2$$^+$ . . . . . . . . . . . . . 339--346
E. J. Mele and
J. Socolar Numerical integration of the time
evolution operator: Excited-state
dynamics in conjugated molecules . . . . 347--358
David A. Liberman The use of scaled orbital functions in
self-consistent field calculations for
atoms . . . . . . . . . . . . . . . . . 359--368
Gh. Boucekkine-Yaker and
A. Boucekkine and
G. Berthier Basis-set effects on calculated
molecular magnetic properties . . . . . 369--374
Yasuyuki Ishikawa Basis-set expansion calculations with
the Dirac Hamiltonian . . . . . . . . . 375--383
Alfredo M. Simas and
Vedene H. Smith, Jr. and
Ajit J. Thakkar Partial-wave analysis of the momentum
densities of $14$ electron diatomics . . 385--392
William H. Adams and
Meredith M. Clayton and
E. E. Polymeropoulos Exchange perturbation theory
calculations of the interaction energy
between two ground-state hydrogen atoms 393--406
B. J. Duke and
Brian O'leary The simulated ab initio molecular
orbital (SAMO) method. VIII. A study of
linear polyfluoroethylenes and
polychloroethylenes . . . . . . . . . . 407--432
M. Barzaghi and
R. Bianchi and
C. Gatti and
M. Simonetta The ring closure reaction in
1,6-methano-[10]annulene . . . . . . . . 433--438
John M. Cullen and
William N. Lipscomb and
Michael C. Zerner The three-center bond model for
molecular electronic structure . . . . . 439--448
E. J. Austin Perturbation theory studies of the
hydrogen Zeeman effect---preliminary
results . . . . . . . . . . . . . . . . 449--455
Stephen R. Langhoff and
Charles W. Bauschlicher, Jr. and
Harry Partridge On the validity of the Landé interval
rule in the alkaline earth atoms . . . . 457--466
Donald R. Beck and
C. A. Nicolaides Fine and hyperfine structure of the two
lowest bound states of Be$^-$ and their
first two ionization thresholds . . . . 467--481
J. A. Tossell and
J. H. Moore and
M. A. Coplan Studies of molecular orbital momentum
distributions by $(e, 2e)$ spectroscopy 483--495
Kaoru Yamanouch and
Masashi Uematsu and
Tamotsu Kondow and
Kozo Kuchitsu Collisional ionization of a highly
excited neon atom by vibrational
deexcitation of tetramethylsilane and
neopentane molecules . . . . . . . . . . 497--505
W. Daniel Edwards and
N. Yngve Öhrn and
Brian L. Weiner and
Michael C. Zerner Semiempirical antisymmetrized geminal
power calculation for molecular spectra 507--517
T. Stroyer-Hansen and
E. Nòrby Svendsen Frequency-dependent nonresonance Raman
scattering . . . . . . . . . . . . . . . 519--524
Hendrik F. Hameka and
Erik Nòrby Svendsen Frequency dependence of dc
electric-field-induced second-harmonic
generation . . . . . . . . . . . . . . . 525--536
T. Cvita\vs and
L. Klasinc and
R. McDiarmid Vibrational structures in the excited
states of the ethylene radical cation 537--546
K. Szcz\ke\'sniak and
M. Szczesniak and
M. Nowak and
I. Scott and
S. Chin and
W. B. Person Vibrational spectra of uracils:
Experimental infrared matrix studies and
ab initio quantum-mechanical
calculations . . . . . . . . . . . . . . 547--569
Saburo Nagakura and
Hisaharu Hayashi External magnetic field effects upon
photochemical reactions . . . . . . . . 571--578
Patrik R. Callis Transition density topology of the L$_a$
and L$_b$ states in indoles and purines 579--588
A. E. S. Green and
R. R. Meyreddy and
K. M. Pamidimukkala A molecular model of coal pyrolysis . . 589--599
E. Clementi and
G. Corongiu and
J. Detrich and
S. Chin and
L. Domingo Parallelism in quantum chemistry:
Hydrogen bond study in DNA base pairs as
an example . . . . . . . . . . . . . . . 601--618
Alfredo M. Simas and
Janusz Mrozek and
Vedene H. Smith, Jr. Appraisal of computer hardware and
software for quantum-chemical
calculations . . . . . . . . . . . . . . 619--638
J. V. Knop and
K. Szymanski and
N. Trinajsti\'c Price--performance relationship of
microcomputers and main frames for
calculations in theoretical chemistry 639--645
Jürgen Brickmann Raster computer graphics in molecular
physics . . . . . . . . . . . . . . . . 647--659
M. Barysz and
N. Trinajsti\'c A novel approach to the characterization
of chemical structures . . . . . . . . . 661--673
Paul G. Mezey Network relations on potential surfaces
as aids to computer-based
quantum-chemical synthesis planning . . 675--681
Gerardo Cisneros and
H. V. McIntosh and
Carlos F. Bunge Automatic generation of configuration
interaction Hamiltonian matrix elements 683--689
V. Z. Kresin and
W. A. Lester, Jr. and
M. Dupuis and
C. E. Dateo Chemical reaction as a quantum
transition . . . . . . . . . . . . . . . 691--700
J. Detrich G. Corongiu and
E. Clementi Monte Carlo liquid water simulations
with four-body interactions included . . 701--707
P. J. Reynolds and
R. N. Barnett and
W. A. Lester, Jr. Quantum Monte Carlo study of the
classical barrier height for the H $+$
H$_2$ exchange reaction: Restricted
versus unrestricted trial functions . . 709--717
M. R. Hermann and
G. H. F. Diercksen and
B. W. Fatyga and
P. W. Langhoff Stieltjes orbitals for molecular
photoexcitation and ionization spectra:
N $\rightarrow$ V$_\sigma$ and N
$\rightarrow$ V$_\pi$ resonance features
in CO and H$_2$CO cross sections . . . . 719--734
Charles A. Weatherford Electron--molecule potentials using the
Gegenbauer addition theorem . . . . . . 735--735
G. A. Baraff and
M. Schluter Point defects in semiconductors with
strong electron-lattice coupling . . . . 737--737
Anonymous Introduction . . . . . . . . . . . . . . iii--iv
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Min H. Lien and
Alan C. Hopkinson A theoretical study of C$_4$H$_5$N
isomers: Comparison of cyano and
isocyano as substituents . . . . . . . . 1--10
E. Ficocelli Varracchio Field theory of chemical reactions. I.
Ideal space representation of $A + BC
\rightarrow AC + B$ processes . . . . . 11--44
J. N. Kotzev and
M. I. Aroyo and
M. N. Angelova Isoscalar factors for tetragonal,
orthorhombic, monoclinic and triclinic
Shubnikov point groups . . . . . . . . . 45--58
W. Duch Efficient method for computation of
representation matrices of the unitary
group generators . . . . . . . . . . . . 59--70
J. D. Petke and
Paul Butler and
Gerald M. Maggiora Ab initio quantum-mechanical
characterization of the electronic
states of anthraquinone, quinizarin, and
1,4-diamino anthraquinone . . . . . . . 71--87
Peter R. Taylor Symmetrization of operator matrix
elements . . . . . . . . . . . . . . . . 89--96
Joseph Oriade Warped linear analytic tetrahedral
scheme for Brillouin zone integrations 97--101
Georges Leroy Book Review: \booktitleInformation
theoretic indices for characterization
of chemical structures. By Danail
Bonchev, Wiley, New York, 1983 . . . . . 103--103
K. Charbonneau Announcement . . . . . . . . . . . . . . 105--105
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
J. O. O. Oriade Brillouin zone double integrals . . . . 109--113
Rafie Abu-Eittah and
Rifaat Hilal and
Hussein Moustafa Electronic structure of the peptide
linkage. II. A molecular orbital
treatment of the electronic spectra of
benzohydroxamic acids . . . . . . . . . 115--133
Lalit N. Patnaik and
Sarojini Das Conformation of
p-dimethylaminobenzylidene-p-nitroaniline, p-nitrobenzylidene-p-dimethylaminoaniline, their stilbene and azobenzene derivatives 135--144
Jon Baker EOM /Propagator ionization potentials:
Effect of an extended operator manifold
on the predicted valence-shell
ionization spectra of ethane, ethylene,
and acetylene . . . . . . . . . . . . . 145--157
F. Smet and
A. Van Groenendael Sur la théorie quantique des équations de
Hartree--Fock dépendant du temps. III.
Détermination d'un ensemble unique de
spin orbitales. (French) [On the quantum
theory of time-dependent Hartree--Fock
equations. III. Determination of a
unique set of spin orbitals] . . . . . . 159--166
F. Smet and
A. Van Groenendael Sur la théorie quantique des équations de
Hartree--Fock dépendant du temps. IV.
Expression matricielle du tenseur
d'hyperpolarisabilité (French) [On the
quantum theory of time-dependent
Hartree--Fock equations. IV. Matrix
expression for the hyperpolarizabilty
tensor] . . . . . . . . . . . . . . . . 167--171
G. Delgado-Barrio and
P. Villarreal and
P. Mareca and
J. A. Beswick Vibrational predissociation of highly
vibrationally excited van der Waals
molecules: a quantal close-coupling
calculation . . . . . . . . . . . . . . 173--180
P. Kaliannan and
S. Vishveshwara and
V. S. R. Rao Anomeric effect in phosphate moieties of
carbohydrates: An Ab initio study . . . 181--194
R. L. Flurry, Jr. Approximate symmetries in the singly
excited states of helium . . . . . . . . 195--202
W. Ulmer On a unified treatment of kinetics and
diffusion, and a connection to a
nonlocal Boltzmann equation . . . . . . 203--218
Joseph Delhalle and
Frank E. Harris An alternative computational strategy
for direct space Hartree--Fock
calculations on extended model chains 219--229
K. D. Sen Empirical estimates of electrostatic
potentials at the nuclei in molecules 231--232
Conghao Deng The modified Hartree--Fock
self-consistent field equation . . . . . 233--234
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
M. Fernández and
P. Góamez and
P. Serna Calculation of internal rotation spectra
of three molecules with increasing
asymmetry factors . . . . . . . . . . . 235--244
P. C. Hiberty and
G. Ohanessian The valence bond description of
conjugated molecules i. SCF level . . . 245--257
P. C. Hiberty and
G. Ohanessian The valence bond description of
conjugated molecules. II. A very simple
method to approximate the structural
weights of a fully correlated valence
bond wavefunction . . . . . . . . . . . 259--272
Jan Linderberg and
Yngve Öhrn Kinetic energy functional in
hyperspherical coordinates . . . . . . . 273--280
A. M. Sapse and
Duli C. Jain Ab initio studies of F$^-$ (H$_2$O)$_n$
and Cl$^-$ (H$_2$O)$_n$ clusters for $n
= 1, 2$ . . . . . . . . . . . . . . . . 281--292
Renato Contreras and
Arie Aizman On the SCF theory of continuum solvent
effects representation: Introduction of
local dielectric effects . . . . . . . . 293--301
R. K. Mishra and
S. K. Dubey and
R. S. Tyagi Interaction between photons, ``trapped
electron'' and vibronic excitation . . . 303--321
Michael C. Böhm A theoretical investigation of electron
correlation and relaxation in
organometallic polymers . . . . . . . . 323--374
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
A. Ferreira Da Silva and
M. Fabbri The hydrogen molecule for a
two-dimensional system . . . . . . . . . 375--379
R. P. Bickerstaff and
T. Damhus A necessary and sufficient condition for
the existence of real coupling
coefficients for a finite group . . . . 381--391
M. L. Zorita and
J. A. Alonso and
L. C. Balbas Local behavior of the kinetic energy in
density functional theory . . . . . . . 393--406
Qi-Yuan Zhang and
Ji-Min Yan Structure of the electronic energy bands
of molecular crystal NMP-TCNQ . . . . . 407--416
Augustin Van Groenendael Usage de l'alg\`egbre de Lie ${\rm
su}(n)$ dans l'étude des syst\`emes
quantiques \`a $n$ états. IV. Geometrie
du domaine des vecteurs de cohérence.
(French) [Use of Lie algebra ${\rm
su}(n)$ in the study of quantum systems
of $n$ states. IV. Geometry of the
domain of coherence vectors] . . . . . . 417--425
Naba K. Ray and
Masayuki Shibata and
Giorgio Bolis and
Robert Rein Potential-Derived point-charge model
study of electrostatic interaction
energies in some hydrogen-bonded systems 427--437
J. M. Ugalde and
Russell J. Boyd Angular aspects of exchange correlation
and the Fermi hole . . . . . . . . . . . 439--449
Mark Casida What do local energy maps tell about
local error? . . . . . . . . . . . . . . 451--460
Joachim Schulz and
Rüdiger Iffert and
Karl Jug On the rotational invariance of the Fock
equations in INDO methods using $d$
functions . . . . . . . . . . . . . . . 461--464
Ji-Min Yan and
Jian-Guo Zhao Electronic structures of the $\pi$-$\pi$
type charge-transfer complexes of
pyridine with boron trihalides . . . . . 465--473
Sten Lunell and
Per Öster Hartree--Fock calculations on quartet
$s$, $p$, $d$, and $f$ states of boron
III . . . . . . . . . . . . . . . . . . 475--479
Naoto Iijima and
A. Saika A note on the convergence of
multiconfigurational many-body
perturbation theory . . . . . . . . . . 481--493
Per-Olov Löwdin Approximate calculation of lifetimes of
resonance states in the continuum from
real stabilization graphs . . . . . . . 495--500
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
A. I. Panin ``Basis'' Lie algebra of electronic Fock
space: Application to evaluation of
matrix elements of spin tensor operators 501--525
J. Pipek Controlled orthogonalization of
localized orbitals . . . . . . . . . . . 527--546
A. S. N. Murthy and
Shoba Ranganathan Compliant fields for molecular
interactions: Water dimer and formic
acid dimer . . . . . . . . . . . . . . . 547--557
I. László One-Parameter double-zeta atomic
functions for the Hartree--Fock energies
of helium isoelectronic sequence . . . . 559--565
A. Le\'s and
I. Ortega-Blake A theoretical study of tautomerism: 2-
and 4-oxopyrimidine and some of their
derivatives . . . . . . . . . . . . . . 567--583
A. D. Becke Local exchange-correlation
approximations and first-row molecular
dissociation energies . . . . . . . . . 585--594
N. H. March Relativistic total energy of heavy
atomic ions: Dimensionality dependent
scaling . . . . . . . . . . . . . . . . 595--599
Leif Laaksonen and
Dage Sundholm and
Pekka Pyykkö Two-dimensional, fully numerical
molecular calculations. IV.
Hartree--Fock--Slater results on
second-row diatomic molecules . . . . . 601--612
A. Go\l\kebiewski and
E. Broclawik New concepts in bonded functions theory.
I. Alternative way of matrix elements
evaluation . . . . . . . . . . . . . . . 613--623
Oscar N. Ventura and
J. Paolo Bartolucci and
Ramón M. Sosa He$^{2+}_2$: a comparison between
Hartree--Fock and density functional
techniques . . . . . . . . . . . . . . . 625--635
Hans Ågren Book Review: \booktitleQuantum
chemistry: The development of ab initio
methods in molecular electronic
structure theory. By Henry F. Schaeffer,
Clarendon press, Oxford, England, 1984 637--637
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Aleksandra Preiskorn and
Bronislaw \.Zurawski Many-Electron, multicenter integrals in
superposition of correlated
configurations method. I. One- and
two-electron integrals . . . . . . . . . 641--651
M. M. Mestechkin Numerical method for the open-shell
restricted Hartree--Fock density-matrix
direct calculation . . . . . . . . . . . 653--664
K. Jankowski and
P. Malinowski and
A. Soko\lowski and
I. Lindgren and
A.-M. Mårtensson-Pendrill Electron correlation effects in the 4
f$^{14}$ shell . . . . . . . . . . . . . 665--675
Marek Fraczak Statistical representation of atomic
systems structure. II. classification of
the representation; entropy dependence
of the total energy for isoelectronic
series . . . . . . . . . . . . . . . . . 677--689
Zden\vek Slanina Limiting behavior of partition functions
of models with quadratically dependent
energy spectra and consequences
regarding theoretical study of chemical
reactivity . . . . . . . . . . . . . . . 691--697
Peter Karadakov An extension of the pairing theorem . . 699--707
Hubert Grudzi\'nski $N$-representability conditions
generated by a one-particle Grassmann
factor of an antisymmetric function . . 709--730
Min-Bo Chen and
Robert G. Parr A constant-denominator perturbation
theory using circulant orbitals . . . . 731--741
Jan Almlöf and
Peter R. Taylor Molecular properties from perturbation
theory: A Unified treatment of energy
derivatives . . . . . . . . . . . . . . 743--768
Brian Weiner and
Henry A. Kurtz The antisymmetrized geminal power
approximation to the excitation
propagator . . . . . . . . . . . . . . . 769--780
D. Heidrich and
H.-J. Köhler and
D. Volkmann Ab initio calculations on H transfer in
the HF trimer . . . . . . . . . . . . . 781--786
M. D. Gould and
G. S. Chandler Unitary group approach to the
many-electron problem. I, II, III . . . 787--801
Robert G. Brown and
Mikael Ciftan A generalized non-muffin-tin theory of
band structure . . . . . . . . . . . . . 803--804
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Stuart C. Grossman Chemical ordering of molecules: a graph
theoretical approach to
structure-property studies . . . . . . . 1--16
V. A. Zasukha and
S. V. Volkov Theory and mechanism of electron
transfer in a condensed medium at high
temperatures with allowance for change
in vibrational frequencies . . . . . . . 17--26
J. Karwowski and
J. Styszy\'nski Ground-state energies of closed-shell
atoms . . . . . . . . . . . . . . . . . 27--37
P. C. Hariharan and
Joyce J. Kaufman and
Alfred H. Lowrey and
Richard S. Miller Ab initio MODPOT /VRDDO /MERGE
calculations on energetic compounds. IV.
Nitrocubanes: Mononitro to octanitro
quantum chemical calculations and
electrostatic molecular potential
contour maps . . . . . . . . . . . . . . 39--59
Brian Weiner Consistent propagator approximations . . 61--84
Dina L. Kinoshita and
Luiz G. Ferreira and
Manoel L. De Siqueira Variational cellular method for
polyatomic molecules: SF$_6$ . . . . . . 85--101
Uzi Kaldor Can nondegenerate many-body perturbation
theory Be applied to quasidegenerate
electronic states? . . . . . . . . . . . 103--108
Jürgen Brickmann and
Paul Hofmann and
Peter C. Schmidt Measures of stochasticity for
nonstationary initial preparations of
coupled oscillators . . . . . . . . . . 109--134
Arturo Cisneros and
Harold V. McIntosh A proposed definition of resonant states 135--159
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
M. M. Heaton and
D. Mills Ab initio quantum-mechanical
calculations on trifluoromethylamine . . 163--180
J. Katriel and
J. Paldus and
R. Pauncz Generalized Dirac identities and
explicit relations between the
permutational symmetry and the spin
operators for systems of identical
particles . . . . . . . . . . . . . . . 181--202
Akira Igawa An MC-SCF procedure using an orthogonal
transformation represented by a direct
sum of two-by-two rotations . . . . . . 203--211
Maurice Kibler and
Genevi\`eve Grenet Energy levels of paramagnetic ions:
Algebra. III. The case of d$^N$ ions in
cubical symmetry . . . . . . . . . . . . 213--232
Bogus\law Pilarski and
Krzysztof O\'smia\lowski and
Roman Kaliszan The relationship between electron
densities and the electronic substituent
constants for substituted pyridines . . 233--237
Bogus\law Pilarski and
Krzysztof O\'sMia\lowski The relationship between electron
densities and the p K$_a$ values in a
series of methylpyrazines . . . . . . . 239--244
Daniel Huber Energies of vibrating and rotating
molecules by ladder operators . . . . . 245--267
Augustin Van Groenendael and
Jacques Tillieu Usage de l'alg\`egbre de Lie ${\rm
su}(n)$ dans l'étude des syst\`emes
quantiques \`a $n$ états. V. Application
aux syst\`emes composés. (French) [Use of
Lie algebra ${\rm su}(n)$ in the study
of quantum systems of $n$ states. V.
Application to composite systems] . . . 269--286
A. Schmelzer and
J. N. Murrell The general analytic expression for
S$_4$-symmetry-invariant potential
functions of tetra-atomic homonuclear
molecules . . . . . . . . . . . . . . . 287--295
Danuta Jeziorek and
Bronis\law \.Zurawski Theoretical investigation of the Na$^+$
+ H$_2$ system. I. Ab initio
calculations including electron
correlations of potential energy
hypersurface . . . . . . . . . . . . . . 297--309
Shridhar R. Gadre and
Rajeev D. Bendale Maximization of atomic
information-entropy sum in configuration
and momentum spaces . . . . . . . . . . 311--314
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Arup K. Ghose and
Gordon M. Crippen Molecular orbital study of the ring
nitrogen basicity of various
dihydrofolate reductase inhibitors . . . 315--334
Gregory Born Correlated electron propagator theory
and applications for open-shell atoms
and molecules . . . . . . . . . . . . . 335--348
Kazuhiro Ishida Molecular integrals arising in the use
of the
Hiller--Sucher--Feinberg--Harriman
identity for describing the
Fermi-contact interaction . . . . . . . 349--373
Piotr Piecuch Supplement to spherical tensor theory of
long-range interactions between two
molecules . . . . . . . . . . . . . . . 375--386
Paul G. Mezey A comparison of two group theoretical
models of reaction mechanisms on
potential surfaces . . . . . . . . . . . 387--398
Akinori Sarai and
Minoru Saito Theoretical studies on the interaction
of proteins with base pairs. II. Effect
of external H-bond interactions on the
stability of guanine--cytosine and
non-Watson--Crick pairs . . . . . . . . 399--409
Paul G. Jasien and
Clifford E. Dykstra First derivatives of correlated wave
functions by a matrix-oriented method:
Preliminary application to molecular
dipole and quadrupole moments . . . . . 411--417
I. Mayer Bond order and valence: Relations to
Mulliken's population analysis . . . . . 419--419
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
J. S. Gomez-Jeria and
D. Morales-Lagos and
J. I. Rodriguez-Gatica and
J. C. Saavedra-Aguilar Quantum-chemical study of the relation
between electronic structure and pA$_2$
in a series of 5-substituted tryptamines 421--428
Philip E. Regier and
Jacob Fisher and
B. S. Sharma and
Ajit J. Thakkar Gaussian vs. Slater representations of
$d$ orbitals: An information theoretic
appraisal based on both position and
momentum space properties . . . . . . . 429--449
Anil D. Kulkarni and
S. A. Alexander and
F. A. Matsen Effect of Hubbard interaction on
solitonic excitations in polyacetylene 451--457
M. Takahashi and
J. Paldus Bond length alternation in cyclic
polyenes. VI. Coupled cluster approach
with Wannier orbital basis . . . . . . . 459--479
K. Balasubramanian and
M. Randíc Spectral polynomials of systems with
general interactions . . . . . . . . . . 481--498
F. A. Gianturco and
A. Palma and
V. T. Lamanna and
G. Petrella Collisional transfer of rovibrational
energy from quantum calculations. II.
The case of LiH with He . . . . . . . . 499--516
Bogdan Lesyng and
Christian Marck and
Wilhelm Guschlbauer Ab initio calculations on the barrier to
pseudorotation of model
$2^\prime$-deoxyfuranose and
$2^\prime$-deoxy-$2^\prime$-fluorofuranose rings 517--523
S. Wilson and
K. Jankowski and
J. Paldus Applicability of nondegenerate many-body
perturbation theory to quasi-degenerate
electronic states. II. A two-state model 525--534
B. T. Thole Least-squares numerical Rayleigh--Ritz
and minimum-variance methods for
molecular calculations . . . . . . . . . 535--551
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
V. Staemmler and
F. A. Gianturco Adiabatic SCF potential energy curves
relevant to proton--oxygen molecular
collisions . . . . . . . . . . . . . . . 553--564
Manas Banerjee and
Sankar Prasad Bhattacharyya The INDO/2-AHP (average hole potential)
method for excited states: Comparison
with the simple INDO/2-HP (hole
potential) method . . . . . . . . . . . 565--571
Xiao Yi and
Chen Run-Sheng Effect of some factors on the energy
band structure of proteins . . . . . . . 573--579
Katsufumi Hashimoto Length dependence of the optical
transition energies of the exactly
solvable Hubbard model for linear
polyenes . . . . . . . . . . . . . . . . 581--591
Jan Vojtík Symmetry aspects of
diatomics-in-molecules (DIM)
calculations: Construction of
spin-adapted bases . . . . . . . . . . . 593--601
Francisco M. Fernández and
Eduardo A. Castro Perturbation calculation on the hydrogen
atom in electric and magnetic fields . . 603--607
Paul E. S. Wormer Matrix elements between spin-bonded
functions in a hole-particle formalism 609--630
William C. Murphy and
Thomas F. George Overlap integrals for atom--metal
surface interactions . . . . . . . . . . 631--639
Cao Yang The role of $d$ orbitals in tetrahedral
hybrid orbitals of oxy-ions . . . . . . 641--648
R. Glass Theoretical approach to the evaluation
of spin-only magnetic form factors for
many-electron atomic systems . . . . . . 649--660
A. Ferreira Da Silva and
M. Fabbri Erratum: The hydrogen molecule for a
two-dimensional system . . . . . . . . . 661--661
Anonymous Announcement . . . . . . . . . . . . . . 663--663
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
J. Cizek and
E. R. Vrscay Inner projection with and without
perturbation theory: The anharmonic
oscillator revisited and the quadratic
Zeeman effect in ground-state hydrogen 665--686
J. A. Sordo and
L. Pueyo A quality test for the
Hartree--Fock--Roothaan SCF wave
functions . . . . . . . . . . . . . . . 687--690
Peter L. Müller-Remmers and
Karl Jug Orbital correlation diagrams based on
multiconfigurational variation of
moments I. Theory . . . . . . . . . . . 691--701
Peter L. Müller-Remmers and
Karl Jug Orbital correlation diagrams based on
multiconfigurational variation of
moments II. Application . . . . . . . . 703--713
Rifaat Hilal On the electronic structure of
transition-metal complexes II. Bonding
characteristics in titanium chloride
systems . . . . . . . . . . . . . . . . 715--721
P. S. Jaiswal and
S. Lahiry On the evaluation of the integral $<p_u |
\partial / \partial v|s>$ occurring in
covalency reduction factor . . . . . . . 723--729
Rafie H. Abu-Eittah and
Maher M. Hamed and
Abdullah Nigm and
Adel El-Azhary Molecular-orbital treatment of some
heterocycles with three hetero-atoms and
their benzo-derivatives . . . . . . . . 731--740
J. Karwowski and
J. Kobus Quasirelativistic methods . . . . . . . 741--756
N. Gresh and
A. Pullman and
P. Claverie Cation--ligand interactions:
Reproduction of extended basis set Ab
initio SCF computations by the SIBFA 2
additive procedure . . . . . . . . . . . 757--771
Diane C. Rawlings and
Martin Gouterman and
Ernest R. Davidson and
David Feller Theoretical investigations of the
electronic states of porphyrins. III.
Low-lying electronic states of
porphinatoiron(II) . . . . . . . . . . . 773--796
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Dan W. Urry and
Tina L. Trapane and
C. M. Venkatachalam and
Kari U. Prasad Energy profiles for sodium ion passage
through the single-filing gramicidin
transmembrane channel . . . . . . . . . 1--13
C. M. Venkatachalam and
D. W. Urry Calculation of dipole moment changes due
to peptide librations in the dynamic
$\beta$-spiral of the polypentapeptide
of elastin . . . . . . . . . . . . . . . 15--24
L. A. Burke A model potential technique for the
calculation of the band structure of
poly(glycine) . . . . . . . . . . . . . 25--31
Chang No Yoon and
Mu Shik Jhon Intermediate water structures in
solution of alanine dipeptide . . . . . 33--47
Nohad Gresh and
Bernard Pullman A theoretical study of the selective
entrapment of alkali and ammonium
cations between guanine tetramers . . . 49--56
I. Fischer-Hjalmars and
H. Holmgren and
A. Henriksson-Enflo Metals in biology: Iron complexes
modeling electron transfer . . . . . . . 57--67
Carol A. Venanzi and
Jeffrey D. Bunce Molecular recognition by artificial
enzymes: Cyclic urea mimetics of alpha
chymotrypsin . . . . . . . . . . . . . . 69--87
Barbara A. Seiders and
Alan A. Brimfield and
Kenneth Hunter and
Michael C. Zerner and
George D. Purvism III and
W. Daniel Edwards A quantum mechanical investigation into
the fine specificity of the antibodies
to soman, BE2, and CC1 . . . . . . . . . 89--98
Brian T. Luke and
Gilda H. Loew A theoretical investigation of the first
step in the metabolic reduction of
halogenated methanes by cytochrome P-450 99--112
Paul G. Mezey Group theory of electrostatic
potentials: a tool for quantum chemical
drug design . . . . . . . . . . . . . . 113--122
Stuart C. Grossman and
Borka Jerman-Bla\vzi\'c D\vzonova and
Milan Randi\'c A graph theoretical approach to
quantitative structure-activity
relationship . . . . . . . . . . . . . . 123--139
D. Cabrol and
H. Broch and
D. Vasilescu Quantum conformational studies of model
molecules in relation to collagenic
structures: Effect of nature and
location of aliphatic residues in
(gly-R$_2$pro)$_n$ and
(gly-pro-R$_3$)$_n$ sequences . . . . . 141--152
M. Sundaralingam and
S. T. Rao and
W. Drendel and
M. L. Greaser The three-dimensional structure of
troponin-C: Supersecondary structural
homology of calcium binding folds . . . 153--160
L. Klasinc and
B. Ru\vs\vci\'c and
N. S. Bhacca and
S. P. Mcglynn Application of photoelectron
spectroscopy to biologically active
molecules and their constituent parts
XI: Steroids . . . . . . . . . . . . . . 161--167
Sudha Srivastava and
Ratna S. Phadke and
Anil Saran and
Gerjesh Govil Quantum chemical and magnetic resonance
studies on interaction of
$\alpha$-tocopherol with phospholipids 169--181
Goutam Gupta and
Mukti H. Sarma and
Ramaswamy H. Sarma Determination of the solution structure
of nucleic acid double helices using NOE
difference NMR spectroscopy, chemical
shift calculations, and computer
modeling . . . . . . . . . . . . . . . . 183--199
Shigetaka Yoneda A calculation by using semiempirical
potentials of a complex of nucleotides
and the cognate amino acid: A numerical
approach to the amino acid recognition
by tRNA for the ten typical cases . . . 201--208
Andrzej Jaworski and
Józef S. Kwiatkowski and
Bogdan Lesyng Why isoguanine and isocytosine are not
the components of the genetic code . . . 209--216
S. Srinivasan and
G. Raghunathan and
M. Shibata and
R. Rein Multistep modeling (MSM) of biomolecular
structure application to the A-G mispair
in the B-DNA environment . . . . . . . . 217--227
Rabi Majumdar and
Ashoke R. Thakur Effect of structural perturbations on
helix--coil transitions in covalently
closed supercoiled DNA . . . . . . . . . 229--234
J. J. Ladikm and
M. Seel Perturbation of cell-selfregulation
through oncoproteins . . . . . . . . . . 235--244
Peter Gascoyne The redox-mediated control of enzyme
function and cellular structure . . . . 245--255
Albert Szent-Gyorgyi Metabolism and cancer . . . . . . . . . 257--261
C. A. Reynolds and
C. Thomson Ab initio calculations relevant to the
mechanism of chemical carcinogenesis II:
The nitrous acidium ion a powerful
nitrosating agent . . . . . . . . . . . 263--279
Mikio Shimizu Molecular electric mechanism for
discrimination of amino acid by cognate
tRNA . . . . . . . . . . . . . . . . . . 281--286
Anonymous Abstract . . . . . . . . . . . . . . . . 287--288
P. O. Löwdin and
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . v--v
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
P. O. Löwdin and
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . 1--2
Anonymous List of participants: Part II . . . . . 5--14
Johnny Andersson Introductory remarks . . . . . . . . . . 15--17
Per-Olov Löwdin Twenty-five years of Sanibel Symposia: A
brief historic and scientific survey . . 19--37
Yngve Öhrn The AGP-based polarization propagator 39--50
Osvaldo Goscinski Are localized broken symmetry solutions
acceptable in molecular calculations? 51--59
Abbas Farazdel and
William M. Westgate and
Alfredo M. Simas and
Robin P. Sagar and
Vedene H. Smith, Jr. Validity of the mass-velocity term in
the Breit--Pauli Hamiltonian . . . . . . 61--68
J. S. Murty and
R. S. Nikam and
C. R. Sarma Angular momentum adaptation of spinor
basis . . . . . . . . . . . . . . . . . 69--77
Zong-Hao Zeng and
Chia-Chung Sun The projection operators of ${\rm
SU}(2)$ and the Sanibel coefficients . . 79--92
Paul. G. Mezey The reaction polyhedron and group theory
of reaction mechanisms . . . . . . . . . 93--105
M. Randi\'c and
B. Baker and
A. F. Kleiner Factoring the characteristic polynomial 107--127
P. K\vrivka and
\vZ. Jeri\vcevi\'c and
N. Trinajsti\'c On the computation of characteristic
polynomial of a chemical graph . . . . . 129--147
I. I. Guseinov Evaluation of multicenter
electron-repulsion integrals over
Slater-type orbitals . . . . . . . . . . 149--155
Herbert W. Jones Computer-generated formulas for exchange
integrals over Slater-type orbitals . . 157--163
Rolf Manne and
Michael C. Zerner Matrix elements of spin-dependent
one-electron operators between bonded
functions . . . . . . . . . . . . . . . 165--172
Geoffrey Hunter and
Chin Chiu Tai An exact one-electron model of the
helium atom ground state . . . . . . . . 173--180
E. J. Weniger and
J. Grotendorst and
E. O. Steinborn Some applications of nonlinear
convergence accelerators . . . . . . . . 181--191
Gerardo Cisneros and
Carlos F. Bunge Towards a modular system in
computational quantum chemistry . . . . 193--199
Peter Winkler A unified many-body theory of
dielectronic recombination and
autoionization . . . . . . . . . . . . . 201--216
Ludwik Adamowicz and
Rodney J. Bartlett Direct coupled cluster calculations on
excited states . . . . . . . . . . . . . 217--220
Joyce J. Kaufman and
P. C. Hariharan and
C. Chabalowski and
Matti Hotokka Multireference determinant CI
calculations and CASSCF calculations on
the CH$_3$\bondNO$_2$ decomposition
pathway of nitromethane . . . . . . . . 221--235
H. Ågren and
N. Correia and
A. Flores-Riveros and
H. J. Aa. Jensen Direct restricted-step MCSCF
calculations on the structure and
spectrum of cyclobutadiene . . . . . . . 237--246
K. V. Darvesh and
F. Grein Configuration selection in the MCSCF
method. I. Application to the
B\,$^1\Sigma^+$ state of HF . . . . . . 247--256
G. Kemister and
N. H. March Ionization potentials of molecular
systems with many electrons . . . . . . 257--265
P. J. C. Aerts and
W. C. Nieuwpoort On the use of Gaussian basis sets to
solve the Hartree--Fock-Dirac equation.
II. Application to many-electron atomic
and molecular systems . . . . . . . . . 267--277
R. Gáspár and
R. Gáspár, Jr. Basis set study in pseudopotential
method . . . . . . . . . . . . . . . . . 279--284
Yasuyuki Ishikawa and
Reinaldo Baretty and
Robert C. Binning, Jr. Gaussian basis for the Dirac-Fock
discrete basis expansion calculations 285--295
T. L. Mathers and
N. R. Kestner Correlation and basis set superposition
effects on three body ion-water-water
interactions . . . . . . . . . . . . . . 297--311
J. Delhalle and
V. P. Bodart and
M. Dory and
J. M. André and
J. Zyss Equilibrium geometry and longitudinal
electric polarizability of allene,
diallene, and iriallene: An ab initio
study . . . . . . . . . . . . . . . . . 313--321
J. A. Dagata and
S. P. McGlynn Treatment of nonadiabatic interactions
in polyatomic molecules by the frame
transformation method: Application to
the methyl iodide spectrum . . . . . . . 323--332
William H. Adams and
Meredith M. Clayton The hydrogen atom in the hydrogen
molecule . . . . . . . . . . . . . . . . 333--348
M. García-Sucre and
R. Medina and
I. Reif and
G. J. Mata Ionization energies of atomic systems
obtained from nuclear and electronic
charge scalings . . . . . . . . . . . . 349--361
Robert A. Donnelly Second-order calculation on the doublet
pi CO shape resonance . . . . . . . . . 363--368
C. A. Chatzidimitriou-Dreismann On time superoperator and dynamical
fluctuations in photoemission . . . . . 369--382
R. K. Nesbet The influence of localized excitations
on spin-selective electron scattering
and Auger emission in transition metals 383--391
Mary Jo Ondrechen and
Jaeju Ko and
Li-Tai Zhang Models for the spectra of bridged
mixed-valence dimers . . . . . . . . . . 393--401
D. Kumar and
L. Klasinc and
P. L. Clancy and
S. P. McGlynn Pulsed laser optogalvanic spectroscopy
of xenon in RF discharge . . . . . . . . 403--410
A. E. S. Green and
J. M. Schwartz and
S. T. Suh Quantum mechanical engineering of short
range potentials . . . . . . . . . . . . 411--419
W. Ko\los and
B. Jeziorski and
H. J. Monkhorst and
K. Szalewicz Quantum chemical contribution to
electron neutrino mass determination . . 421--441
David A. Micha Collisional time-correlation functions
for molecular interactions . . . . . . . 443--455
Erkki Brändas and
Erik Engdahl and
Magnus Rittby and
Nils Elander On the inverse problem in quantum
scattering theory . . . . . . . . . . . 457--466
Jan Linderberg Basis for coupled channel approach to
reactive scattering . . . . . . . . . . 467--476
Franco Battaglia and
K. C. Liu and
Thomas F. George One- and two-electron transfer processes
in ion-surface scattering . . . . . . . 477--489
L. J. Sham Density functionals beyond the local
density approximation . . . . . . . . . 491--495
John P. Perdew Density functional theory and the band
gap problem . . . . . . . . . . . . . . 497--523
L. Cohen and
C. Frishberg and
Chongmoon Lee and
L. J. Massa Correlation energy for a Slater
determinant fitted to the electron
density . . . . . . . . . . . . . . . . 525--533
Leon Cohen and
Chongmoon Lee A study of the Colle--Salvetti
functional for $\rho_2$ via an exactly
soluble problem . . . . . . . . . . . . 535--545
Frank Herman Electronic structure of semiconductor
interfaces . . . . . . . . . . . . . . . 547--557
P. Csavinszky Total atomic binding energy via the
density functional theory . . . . . . . 559--565
K.-F. Berggren and
B. L. Widlund Formation of sub-bands and the $3$D to
$2$D transition of electrons in a GaAs
MESFET . . . . . . . . . . . . . . . . . 567--578
J. S. Faulkner Electronic states in disordered solids.
III. Applications to materials science 579--593
William H. Fink Symmetry implications for the selection
of cluster sizes for semiconductor
surfaces . . . . . . . . . . . . . . . . 595--602
N. E. Brener and
J. Callaway and
P. Blaha Electronic structure of small sodium
clusters . . . . . . . . . . . . . . . . 603--612
L. A. Curtiss and
J. A. Pople Theoretical studies of the interaction
of H$_2$O with small clusters of
beryllium atoms . . . . . . . . . . . . 613--628
Alex Zunger Ternary semiconductors and ordered
pseudobinary alloys: Electronic
structure and predictions of new
materials . . . . . . . . . . . . . . . 629--653
Jean-Louis Calais Orthonormalization and symmetry
adaptation of crystal orbitals . . . . . 655--667
R. S. Jones and
S. B. Trickey Avoiding orthogonality problems in the
application of the alternant molecular
orbital method to solids . . . . . . . . 669--673
R. D. Etters and
B. Silvi and
V. Chandrasekharan and
M. Chergui Vibrational and rotational frequency
shifts of dilute H$_2$, D$_2$, and HD
impurities in solid Ar, Kr, and Xe under
pressure . . . . . . . . . . . . . . . . 675--686
A. A. Lucas and
J. P. Vigneron and
P. H. Lambin and
P. A. Thiry and
M. Liehr and
J. J. Pireaux and
R. Caudano Electron energy loss spectroscopy of
surface and interface phonons of
insulators, semiconductors, and
superlattices . . . . . . . . . . . . . 687--705
D. J. Klein and
T. G. Schmalz and
W. A. Seitz and
G. E. Hite Overview of Hückel- and
resonance-theoretic approaches to
$\pi$-network polymers . . . . . . . . . 707--718
N. H. March Electron correlation and electron
momenta in polyacetylene . . . . . . . . 719--727
A. M. Karo and
J. R. Hiskes Generation and relaxation of
vibrationally-excited H$_2$ molecules by
wall collisions . . . . . . . . . . . . 729--729
Lawrence L. Lohr The protonic counterpart of
electronegativity . . . . . . . . . . . 731--732
John R. Sabin and
J. Oddershede Theoretical low energy proton stopping
powers: Effects of sample phase . . . . 733--734
G. H. F. Diercksen and
N. E. Grüner and
John R. Sabin and
Jens Oddershede structures and spectra of triatomic
silicon-carbon compounds . . . . . . . . 735--736
Wolfgang Müller and
Paul S. Bagus Electric field and surface charge
effects on the vibrational frequency of
CO chemisorbed on metal surfaces:
Cluster model studies for CO/Cu(100) . . 737--738
A. B. Datseff On the nonlinear Schrödinger equation . . 739--740
Bengt Nagel Breakdown of the Born approximation in
Aharonov--Bohm scattering . . . . . . . 741--741
Mel Levy and
John P. Perdew Properties of the exact universal
density and one-matrix functionals . . . 743--744
J. W. Mintmire and
F. W. Kutzler and
C. T. White Theoretical photoelectron spectra using
local-density function results . . . . . 745--745
H. Jörg and
N. Rösch Application of the LCGTO--X$\alpha$
method to chemisorption studies: The
cluster Ni$_2$ CO . . . . . . . . . . . 747--747
Yury L. Khait A new kinetic many-body theory of rate
processes in and on solids and its
applications . . . . . . . . . . . . . . 749--750
Robert G. Brown and
Mikael Ciftan Erratum: A generalized non-muffin-tin
theory of band structure . . . . . . . . 751--752
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
J. M. Ugalde and
Russell J. Boyd On the relationship between the
electron-pair distribution function and
the correlation energy of an atom . . . 1--9
Maurice Kibler and
Genevi\`eve Grenet Energy levels of paramagnetic ions:
Algebra. IV. The case of f$^N$ ions in
cubical symmetry . . . . . . . . . . . . 11--22
A. M. Sapse and
Duli C. Jain Guanine and adenine-amino acids
interactions: An ab initio study . . . . 23--29
I. Mayer Simple constructive proof of Karadakov's
extended pairing theorem . . . . . . . . 31--34
Richard W. Bigelow Correlation contributions to the radical
cation states of linear even polyenes:
An open-shell RHF-CNDO/S(CI) analysis of
the optical and photoelectron spectra 35--60
M. M. Heaton and
M. R. El-Talbi The difluoroethylenes: a reconsideration
of the ``Cis effect'' . . . . . . . . . 61--72
I. Mayer On bond orders and valences in the Ab
initio quantum chemical theory . . . . . 73--84
Paul G. Mezey New global constraints on electronic
energy hypersurfaces . . . . . . . . . . 85--99
N. Gresh and
P. Claverie and
A. Pullman Intermolecular interactions: Elaboration
on an additive procedure including an
explicit charge-transfer contribution 101--118
Sten Rettrup Direct evaluation of spin representation
matrices and ordering of
permutation-group elements . . . . . . . 119--128
John Avery and
Peter Sommer Larsen and
Shen Hengyi The quantum mechanical many-body problem
in hyperspherical coordinates. Analysis
of systems with Coulomb interactions in
terms of many-dimensional hydrogen-like
wave functions . . . . . . . . . . . . . 129--147
Ivan Zh. Petkov and
Mario V. Stoitsov and
Eugene S. Kryachko Method of local-scaling transformations
and density-functional theory in quantum
chemistry . . . . . . . . . . . . . . . 149--161
H. Kobeissi On the diatomic vibration--rotation
eigenvalue problem . . . . . . . . . . . 163--164
S. Nath and
K. Shobha and
K. D. Sen A simple bound to average electronic
density and energy for atoms within an
isoelectronic series . . . . . . . . . . 165--167
Jean-Louis Calais Book Review: \booktitleRecent advances
in group theory and their application to
spectroscopy. By John C. Donini, ed.,
NATO Advanced Study Institute series,
vol. B43. Plenum Press, New York, 1979,
pp. xii + 692 . . . . . . . . . . . . . 169--169
J. Katriel and
J. Paldus and
R. Pauncz Generalized Dirac identities and
explicit relations between the
permutational symmetry and the spin
operators for systems of identical
particles . . . . . . . . . . . . . . . 171--171
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Herbert W. Jones Computer-generated formulas for
four-center integrals over Slater-type
orbitals . . . . . . . . . . . . . . . . 177--183
K. Dressler and
L. Wolniewicz and
P. Quadrelli Comparison of theory and experiment for
excited singlet states of the H$_2$
molecule . . . . . . . . . . . . . . . . 185--189
D. J. Millen General features of geometries and
potential constants of hydrogen bonded
dimers . . . . . . . . . . . . . . . . . 191--196
Geoffrey Hunter The exact one-electron model of
molecular structure . . . . . . . . . . 197--204
S. Roy and
S. Sengupta and
D. Mukherjee and
P. K. Mukherjee Use of coupled-cluster based linear
response theory and multireference
Hermitian MBPT to IP calculations of HF 205--210
J. Morales and
A. Palma and
L. Sandoval Hypervirial theorem and ladder
operators. Recurrence relations for
harmonic oscillator integrals . . . . . 211--219
Metin Demiralp A new algebraic approach to the
eigenvalue problems of linear
differential operators without
integrations . . . . . . . . . . . . . . 221--227
Yuan-Sun Kiang and
Au-Chin Tang A graphical evaluation of characteristic
polynomials of Hückel trees . . . . . . . 229--240
E. Radzio and
D. R. Salahub LCGTO-LSD calculations for CH$_2$ . . . 241--247
Leon Cohen Hierarchy equations for reduced density
matrices in different representations 249--260
Harris J. Silverstone Reality and complexity in asymptotic
expansions for eigenvalues and
eigenfunctions, with application to the
JWKB connection-formula problem . . . . 261--272
Zonghao Zeng and
Chia-Chung Sun On the irreducible tensor operators and
the unitarily invariant decomposition of
Hermitian operators . . . . . . . . . . 273--283
Zdzis\law Latajka and
Steve Scheiner Energetics of proton transfer between
carbon atoms (H$_3$CHCH$_3$)$^-$ . . . . 285--292
Per-Olov Löwdin Announcement . . . . . . . . . . . . . . vii--viii
Anonymous Editorial Comments . . . . . . . . . . . ix--ix
Anonymous List of Participants . . . . . . . . . . xi--xl
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
C. Sandorfy and
W. Siebrand and
V. H. Smith, Jr. and
J. Cizek and
J. Paldus and
D. Salahub Preface . . . . . . . . . . . . . . . . v--v
Zhang Qianer and
Li Xiangzhu Double coset for symmetry orbitals . . . 293--303
S. Fliszár Charge distributions and chemical
effects. XLII. Atomic charges and their
role in energy calculations . . . . . . 305--310
Abbas Farazdel and
Vedene H. Smith, Jr. Invalidity of the ubiquitous
mass-velocity operator in
quasirelativistic theories . . . . . . . 311--314
J. L. Smith and
A. Michael Boring and
P. Weinberger Heavy fermions and heavy atoms . . . . . 315--321
B. S. Sharma and
Ajit J. Thakkar What do kinetic-energy anisotropies tell
us about chemical bonding? I. Diatomic
hydrides . . . . . . . . . . . . . . . . 323--332
Paul G. Mezey Nuclear charges and molecular total
energies: a rule on nested reaction
globes . . . . . . . . . . . . . . . . . 333--343
B. Andes Hess, Jr. and
L. J. Schaad and
D. N. Reinhoudt [2 + 2] Cycloadditions. A concerted
pathway for acetylene plus ethylene . . 345--350
Y. Shinagawa and
Yasuko Shinagawa The minimal energy conformations of
o-benzosemiquinone anion radicals in the
solvents containing the alkali metals
and the alkali earth metals . . . . . . 351--360
Yasuko Shinagawa and
Y. Shinagawa The conformation of o-benzosemiquinone
radical and its assignment of the proton
hyperfine coupling constants by using
the INDO and the molecular geometry
adjusting methods . . . . . . . . . . . 361--371
Rosanna Bonaccorsi and
Roberto Cammi and
Jacopo Tomasi Counterpoise corrections to the
components of bimolecular energy
interactions: An examination of three
methods of decomposition . . . . . . . . 373--378
J. A. Tuszy\'nski Comments on the Davydov Hamiltonian for
quasi-one-dimensional molecular chains 379--391
Y. K. Pan and
M. Xin and
D. Li and
Lue-Yung Chow Chiu Study of photoelectron spectra of some
XPY$_3$ molecules (X $=$ O, S and Y $=$
Cl, Br) by the SCF-X$_\alpha$--SW method 393--397
G. Theodorakopoulos and
I. D. Petsalakis and
C. A. Nicolaides A method for the calculation of
transition moments between electronic
states of molecules using a different
one-electron basis set for each state 399--406
Leon Cohen and
Chongmoon Lee Correlation hole and physical
properties: a model calculation . . . . 407--424
Azizul Haque and
Uzi Kaldor Open-Shell coupled-cluster method:
Variational and nonvariational
calculation of ionization potentials . . 425--433
Robert J. Buenker Combining perturbation theory techniques
with variational CI calculations to
study molecular excited states . . . . . 435--460
Jan Vrbik and
Stuart M. Rothstein Optimal spacing and weights in diffusion
Monte Carlo . . . . . . . . . . . . . . 461--468
S. Suhai On the excitonic nature of the first UV
absorption peak in polyene . . . . . . . 469--476
I. Mayer Bond orders and valences from ab initio
wave functions . . . . . . . . . . . . . 477--483
Maurice Kibler and
Genevi\`eve Grenet Energy levels of paramagnetic ions:
Algebra. V. Weak-field models . . . . . 485--495
John Avery and
Sòren Hvidt Optical properties of large molecules
and clusters in the Frenkel exciton
picture . . . . . . . . . . . . . . . . 497--510
Luke A. Burke Synchronism in the Diels-Alder reaction 511--518
J. S. Yadav and
J. D. Goddard Acetaldehyde photochemistry: Testing the
additivity assumption and polarized
basis set effects . . . . . . . . . . . 519--526
Roberto Cammi and
Caterina Ghio and
Jacopo Tomasi Neutral organic Lewis acids of $\pi$
type . . . . . . . . . . . . . . . . . . 527--539
Vincenzo Barone and
Francesco Lelj and
Nino Russo Conformational behavior of azabiphenyls 541--551
Yves G. Smeyers and
A. Hernández-Laguna Classical and quantum mechanical
calculations of conformational
probability density distributions.
Two-rotor molecules . . . . . . . . . . 553--562
Bernard C. Laskowski and
Richard L. Jaffe and
Andrew Komornicki Ab initio calculations of phenylene ring
motions in polyphenylene oxide . . . . . 563--578
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Au-Chin Tang and
Qian-Shu Li A structural rule of polyhedral boranes
and heteroboranes . . . . . . . . . . . 579--587
P. J. Reynolds and
R. N. Barnett and
B. L. Hammond and
R. M. Grimes and
W. A. Lester, Jr. Quantum chemistry by quantum Monte
Carlo: Beyond ground-state energy
calculations . . . . . . . . . . . . . . 589--596
J. Ladik and
P. Otto and
A. K. Bakhshi and
M. Seel Quantum mechanical treatment of
biopolymers as solids: Possible
implications for carcinogenesis . . . . 597--617
Francis T. Marchese and
David L. Beveridge Thermal motion from Monte Carlo
simulations of aqueous ionic solutions 619--625
M. P. Fülscher and
E. L. Mehler Analysis of nonadditivity effects and
estimation of many-body effects in
linear water chains . . . . . . . . . . 627--638
Robert R. Birge and
Brian M. Pierce Semiclassical time-dependent theory of
two-photon spectroscopy. The effect of
dephasing in the virtual level on the
two-photon excitation spectrum of
isotachysterol . . . . . . . . . . . . . 639--656
T. Cvita\vs and
L. Klasinc and
B. Kova\vc High-resolution photoelectron spectrum
of ozone . . . . . . . . . . . . . . . . 657--661
Rudolf Zahradník and
Pavel Hobza Weak intermolecular interactions:
Statics and dynamics . . . . . . . . . . 663--676
Koichi Ohno and
Toshimasa Ishida Basis-Set dependence of exterior
electron distributions of molecular
orbitals . . . . . . . . . . . . . . . . 677--688
Shiro Matsumoto and
Kimiko Mizutani and
Atsushi Sekiguchi and
Takakazu Yano and
Masayuki Toyama Ab initio calculations on the quenching
of excited lithium atom by molecular
hydrogen. I . . . . . . . . . . . . . . 689--699
Liu Chunwan and
Hua Jianmin and
Chen Zhida and
Lin Zhenyang and
Lu Jiaxi The bonding properties of Mo Fe $s$
clusters . . . . . . . . . . . . . . . . 701--715
R. Bonaccorsi and
E. Scrocco and
J. Tomasi Structural deformations of the DNA
double helix in the first stages of DNA
transcription studied with a simple
model . . . . . . . . . . . . . . . . . 717--735
Bernd A. Hess and
Robert J. Buenker and
Praphull Chandra Toward the variational treatment of
spin-orbit and other relativistic
effects for heavy atoms and molecules 737--753
S. P. Karna and
F. Grein Semidiffuse states of diatomic
molecules: Configuration interaction
studies of the lowest $^2\Sigma^+$ and
$^2\Delta$ states of NS, SiF, and CCl 755--766
Brett I. Dunlap and
Michael Cook LCAO-X$\alpha$ calculations of
rotational energy barriers---prototypes
of chemical reactions . . . . . . . . . 767--777
C. Daul and
A. Goursot The calculation of ligand-field
multiplet states from
multiple-scattering X$\alpha$ wave
functions . . . . . . . . . . . . . . . 779--792
F. W. Kutzler and
C. T. White and
J. W. Mintmire Soliton defects in polyacetylene:
Local-density functional results . . . . 793--797
L. Harsányi and
P. Császár and
A. Császár and
J. E. Boggs Interpretation of the vibrational
spectra of matrix-isolated uracil from
scaled ab initio quantum mechanical
force fields . . . . . . . . . . . . . . 799--815
Steve Scheiner and
Paul Redfern and
Eric A. Hillenbrand Factors influencing proton positions in
biomolecules . . . . . . . . . . . . . . 817--827
A. Selmani and
J. Andzelm and
D. R. Salahub Chemisorption of O and O$_2$ on Ag(110):
An LCGTO--LSD cluster study . . . . . . 829--842
Marvin L. Cohen Prediction of new materials and
properties of solids . . . . . . . . . . 843--854
Marek J. Wójcik Theoretical interpretation of infrared
spectra of the Cl H stretching vibration
in the gaseous
(Ch$_3$)$_2$O\dottedbondHCl complex . . 855--865
Gerald F. Thomas On the minimization of the global
variance in the 1-Reduced local-energy
matrix . . . . . . . . . . . . . . . . . 867--873
Ruth Mc Diarmid The lower valence states of linear
polyenes: Locations and identifications 875--881
Brian T. Luke and
Gilda H. Loew and
A. D. McLean A theoretical examination of substituent
effects on the detoxification reaction
between glutathione and halogenated
methanes . . . . . . . . . . . . . . . . 883--896
Osvaldo Goscinski and
Vladimiro Mujica Adiabatic coordinate separation and
large $N$-dimensional limit in
two-electron ions . . . . . . . . . . . 897--908
W. H. E. Schwarz and
L. Mensching and
P. Valtaznos and
W. Von Niessen A chemically useful definition of
electron difference densities . . . . . 909--914
Ph. Durand Core--Valence correlations and
relativistic effects in heavy atoms for
molecular applications . . . . . . . . . 915--935
Alberto Vela and
Andrés Cedillo and
José L. Gázquez Interatomic interactions in density
functional theory . . . . . . . . . . . 937--948
R. Pucci and
N. H. March Generalized 1/Z expansion for
heteronuclear molecules . . . . . . . . 949--958
K. E. Edgecombe and
R. J. Boyd Bond critical points in the electronic
structures of binary hydrides . . . . . 959--973
Irene Shim and
H. M. Nagarathna-Naik and
Karl A. Gingerich Electronic structure calculations for
the molecules Si$_2$ and Ge$_2$ using
all electron ab initio HF--CI methods 975--991
A. Katrib and
B. D. El-Issa and
R. Ghodsian Multiple bonds and re(4 f) binding
energies of some rhenium halides . . . . 993--999
Carlos Sosa and
H. Bernhard Schlegel Ab initio calculations on the barrier
height for the hydrogen addition to
ethylene and formaldehyde. The
importance of spin projection . . . . . 1001--1015
Guang-Xian Xu and
K. H. Hsu and
Jingqing Ren Electronic structure and chemical
bonding of the dimer of
bis($\eta^5$-cyclopentadienyl)ytterbium
methyl . . . . . . . . . . . . . . . . . 1017--1024
N. A. Baykara and
J. Andzelm and
D. R. Salahub and
S. Z. Baykara Hydrogen chemisorption on, and diffusion
through, palladium clusters . . . . . . 1025--1032
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Jonathan Tennyson and
C. J. Noble and
P. G. Burke Continuum states of the hydrogen
molecule with the R-Matrix method . . . 1033--1042
R. Gáspár Chairman'S remarks, session on systems
containing heavy atoms: Paradoxes and
problems of large-molecule and
heavy-molecule calculations . . . . . . 1043--1045
Z. Barandiaran and
L. Seijo and
S. Huzinaga and
M. Klobukowski Structure and properties of
transition-metal compounds. A systematic
study of basis set effects in ab initio
SCF calculations . . . . . . . . . . . . 1047--1058
R. Broer and
G. Aissing and
W. C. Nieuwpoort and
L. F. Feiner Hartree--Fock cluster study of
interstitial transition metals in
silicon . . . . . . . . . . . . . . . . 1059--1066
I. Last and
M. Baer Analytical fitting of potential energy
surfaces for the H$xy$ systems . . . . . 1067--1076
R. Fournier and
D. R. Salahub Effect of hydrogen chemisorption on the
magnetism of nickel clusters . . . . . . 1077--1089
J. Andzelm and
D. R. Salahub Chemisorption of CO on Pd(100): An
lcgto-lsd cluster study . . . . . . . . 1091--1104
P. J. Kuntz The formation of Na$^+$ and Na ions from
Na*($^2$P) atoms near a tungsten
surface. II. Extended
diatomics-in-molecules models . . . . . 1105--1116
J. A. Tossell and
J. H. Moore and
J. K. Olthoff Studies of unoccupied orbitals of BF$_3$
and BCL$_3$ by electron transmission
spectroscopy and multiple scattering
X$\alpha$ calculations . . . . . . . . . 1117--1126
D. Michalska and
B. Hess and
Andes, Jr. and
L. J. Schaad The effect of correlation energy (MP2)
on computed vibrational frequencies . . 1127--1137
Joseph O. Hirschfelder Laser and magnetic resonance propagators 1139--1146
Dao-Kai Pan and
Jian-Nan Gao and
Hai-Lun Lin and
Ming-Bao Huang and
W. H. Eugen Schwarz Some new aspects of bonding in
cyclopropane . . . . . . . . . . . . . . 1147--1154
Jaime Fernáandez Rico and
Rafael Lóapez and
Miguel Paniagua and
Jose Ignacio Fernáandez-Alonso Atomic partitioning of two-center
potentials for Slater basis . . . . . . 1155--1164
Miklos Kertesz Electronic structure of highly doped
conducting polymers . . . . . . . . . . 1165--1176
Gita Subba Rao and
R. S. Tyagi and
R. K. Mishra Calculation of the minimum energy
conformation of biomolecules by using a
global optimization technique. V.
Preferred conformations of the
thyrotropin-releasing hormone . . . . . 1177--1180
E. Poulain and
J. Garcia-Prieto and
M. E. Ruiz and
O. Novaro Some theoretical studies on hydrogen
molecule capture by platinum atoms . . . 1181--1190
Robert J. Brenstein and
Steve Scheiner The basis set dependence of structures
and energies of various states of
cyclodisiloxane . . . . . . . . . . . . 1191--1208
Bernard Kirtman and
Celso P. Demelo Accurate local-space treatment of
hydrogen bonding in large systems . . . 1209--1222
G. J. B. Hurst and
P. W. Fowler and
A. J. Stone and
A. D. Buckingham Intermolecular forces in van der Waals
dimers . . . . . . . . . . . . . . . . . 1223--1239
A. M. Sapse and
L. M. Fugler and
D. Cowburn An ab initio study of intermolecular
hydrogen bonding between small peptide
fragments . . . . . . . . . . . . . . . 1241--1251
Misako Aida and
Chikayoshi Nagata An ab initio molecular orbital study on
the stacking interaction between nucleic
acid bases: Dependence on the sequence
and relation to the conformation . . . . 1253--1261
William J. Taylor Rayleigh--Schrödinger perturbation theory
for many-electron systems with
partitioning of configurations by orders
of excitation. II. Analysis of the
ground state wavefunction and energy . . 1263--1275
H. Chermette and
A. Goursot Is the self energy proportional to
electronic relaxation? . . . . . . . . . 1277--1282
O. P. Singh and
J. S. Yadav Similarity transformation of the ab
initio density matrix . . . . . . . . . 1283--1290
Georg Hohlneicher and
Michael Gutmann Two particle transition density and two
particle bond order and their
applications to electronic energy shifts
caused by two particle interactions via
geometric deformations . . . . . . . . . 1291--1302
Sun Huai and
Tian An-min and
Yan Guo-Sen Research in the method of large
molecular calculations utilizing
transferability of LMO . . . . . . . . . 1303--1324
N. N. Tyutyulkov and
S. C. Karabunarliev Structure and properties of nonclassical
polymers. III. Magnetic characteristics
at finite temperatures . . . . . . . . . 1325--1337
Mukesh Kumar and
A. N. Tripathi and
Vedene H. Smith, Jr. Scattering of high-energy electrons and
x-rays from molecules: The 10-electon
series Ne, HF, H$_2$O, NH$_3$, and
CH$_4$ . . . . . . . . . . . . . . . . . 1339--1349
Fernando Ruette and
Eduardo V. Ludeñta and
Antonio Hernández A theoretical study of hydrogen surface
coverage over Ni(100) . . . . . . . . . 1351--1364
M. Georgiev and
A. Gochev and
A. Diaz-Gongora Quantum theory of dielectric relaxation
in polar solids . . . . . . . . . . . . 1365--1372
A. Gonzáalez-Lafont and
J. M. Lluch and
A. Oliva and
J. Bertrágn Theoretical study of several
Fe(H$_2$O)$_n^{2+}$ clusters at
different temperatures . . . . . . . . . 1373--1382
I. Savatinova and
E. Anachkova Dynamical and structural aspects of
water in potassium ferrocyanide
trihydrate . . . . . . . . . . . . . . . 1383--1396
C. E. Brion Looking at orbitals in the laboratory:
The experimental investigation of
molecular wavefunctions and binding
energies by electron momentum
spectroscopy . . . . . . . . . . . . . . 1397--1428
Z. Smedarchina Strong nonadiabatic effects in reactions
of photoisomerization . . . . . . . . . 1429--1435
Georg Hohlneicher and
Bernd Marquardt Final state effects in the
photoionization process . . . . . . . . 1437--1455
Akitomo Tachibana and
Masataka Nagaoka and
Tokio Yamabe Dynamic perturbation theory of energy
transfer in nonrigid molecular systems:
Vibrational predissociation of I$_2$He
van der Waals molecule . . . . . . . . . 1457--1462
Bruce C. Garrett and
Donald G. Truhlar Thermal and state-selected rate constant
calculations for O($^3$p) $+$ H$_2$
$\rightarrow$ OH $+$ H and isotopic
analogs . . . . . . . . . . . . . . . . 1463--1482
M. D. Girardeau Theory of half-collision cross sections 1483--1492
Ralph Eric Turner and
Masayoshi Senba and
Donald J. Arseneau On the pressure dependence of the muon
spin polarization in mixtures of noble
gases . . . . . . . . . . . . . . . . . 1493--1502
Paul Friedman and
Leland C. Allen The electronic structure of
4H-pyran-4-one and its sulfur analogues 1503--1512
D. L. Beveridge and
M. Mezei and
G. Ravishanker and
B. Jayaram Free energy simulations: Applications to
the study of liquid water, hydrophobic
interactions and solvent effects on
conformational stability . . . . . . . . 1513--1523
Vipin Srivastava The case of disordered two-dimensional
electron systems . . . . . . . . . . . . 1525--1533
Ma\lgorzata Witko and
Vlasta Bona\vci\'c-Koutecký The pseudopotential-CI study of the
interaction between ethylene and metal
atoms, metal Oxides, and their cations
(Me $=$ Be, Mg, and Zn) . . . . . . . . 1535--1554
Massimo Simonetta The theoretical approach to surface
chemistry and heterogeneous catalysis 1555--1560
D. Schuch and
K.-M. Chung From macroscopic irreversibility to
microscopic reversibility via a
nonlinear Schrödinger-type field equation 1561--1573
Ahmad Waleh and
Jack R. Collins and
Gilda H. Loew and
M. C. Zerner Calculated electronic spectra of model
ferric cytochrome P450 complexes . . . . 1575--1589
S. Kohda-Sudoh and
S. Katagiri The proton affinity and the structure of
protonated species of methylsilane . . . 1591--1598
Ourida Ouamerali and
Jose Gayoso Étude MNDO des composés conjugués
enneagonaux. (French) [MNDO study of
$n$-ary conjugated composites] . . . . . 1599--1624
S. Odiot and
M. Peyrard and
J. Schnur and
E. Oran Molecular theory and cooperative
mechanism of shock waves-induced
detonations in energetic molecular
crystals . . . . . . . . . . . . . . . . 1625--1634
B. H. Cardelino and
W. H. Eberhardt and
R. F. Borkman Electronic charge density and mean
kinetic energy of lithium orbitals in
LiH, LiH$^+$, Li$_2$, Li$_2^+$,
LiH$_2^+$, and Li$_2$H$^+$ . . . . . . . 1635--1649
Per-Olov Löwdin On the state of the art of quantum
chemistry . . . . . . . . . . . . . . . 1651--1683
Anonymous Announcement . . . . . . . . . . . . . . 1685--1685
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
T. K. Lim Double symmetrization and the linearly
independent spin eigenfunctions . . . . 1687--1695
James R. Rabinowitz and
Krishnan Namboodiri and
Harel Weinstein A finite expansion method for the
calculation and interpretation of
molecular electrostatic potentials . . . 1697--1704
Yves G. Smeyers and
G. Delgado-Barrio and
L. Doreste-Suárez and
J. M. Martin-González The omega function for the lithium atom 1705--1712
Marten J. Ten Hoor On optimization procedures based upon
the atomic Thomas--Fermi energy . . . . 1713--1734
John Avery and
Peter Sommer Larsen Construction of orbital angular momentum
eigenfunctions for many-particle systems
by harmonic projection . . . . . . . . . 1735--1743
Kalyan Kumar Das and
D. Mukherjee and
S. P. Bhattacharyya Structural features of some small
carbonyls in the $^{1,3}$n$\pi$ states:
An MCSCF study . . . . . . . . . . . . . 1745--1754
Roberto Dovesi On the role of symmetry in the ab initio
Hartree--Fock
linear-combination-of-atomic-orbitals
treatment of periodic systems . . . . . 1755--1774
Rajendra Bhatia and
Kalyan K. Mukherjea On weighted Löwdin orthogonalization . . 1775--1778
Zhenyi Wen Calculation of $S_{N1 + N2} \supset
S_{N1} \otimes s_{n2}$ and $U(n_1 + n_2)
\supset u(n_1) \otimes u(n_2)$
subduction coefficients by using spin
graph . . . . . . . . . . . . . . . . . 1779--1787
Tapani A. Pakkanen and
Marina Lindblad and
Risto S. Laitinen Molecular valence calculations based on
stepwise approximations for
orthogonality and core-valence
interactions . . . . . . . . . . . . . . 1789--1797
O. V. Gritsenko and
A. A. Bagaturjants and
V. B. Kazansky Model universal Coulomb hole function
for many-electron systems . . . . . . . 1799--1813
V. A. Zasukha and
S. V. Volkov Theory and mechanism of electron
transfer at low temperatures . . . . . . 1815--1824
Renato Colle and
Alessandro Fortunelli and
Oriano Salvetti A mixed basis set of Slater and Gaussian
functions for molecular calculations . . 1825--1837
Jean-Louis Calais Book review: \booktitleMolecular
Structure and Conformation. Progress in
Theoretical Organic Chemistry, Vol. 3,
I. G. Csizmadia (Ed.). Elsevier
Scientific Publishing Company,
Amsterdam, 1982, 344 pp . . . . . . . . 1839--1839
Erkki Brandas Book Review: \booktitlePseudopotential
Theory of Atoms and Molecules. By
Levente Szasz. Wiley, New York, 1985 . . 1841--1841
Orlando Tapia Book Review: \booktitleMolecular Quantum
Electrodynamics: An Introduction to
Radiation-Molecular Interactions. By D.
P. Craig and T. Thirunamachandran.
Academic Press, London, 1984 . . . . . . 1843--1844
Barbara A. Seiders and
Alan A. Brimfield and
Kenneth Hunter and
Michael C. Zerner and
George D. Purvis III and
W. Daniel Edwards A quantum mechanical investigation into
the fine specificity of the antibodies
to soman, BE2, and CC1 . . . . . . . . . 1845--1845
E. A. Lang Announcement . . . . . . . . . . . . . . 1847--1847
Joshua Jortner Announcement . . . . . . . . . . . . . . 1849--1849
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
C. Frishberg Slater determinant from atomic form
factors . . . . . . . . . . . . . . . . 1--5
Jai Singh Composite exciton-phonon states in
molecular crystals . . . . . . . . . . . 7--18
Jai Singh and
A. Thilagam Exciton trapping by emitting two phonons
at impurities in molecular crystals . . 19--25
I. Adawi Electron density near an impurity . . . 27--29
Sven Larsson Electron transport in condensed matter.
A novel approach using quantum chemical
methods . . . . . . . . . . . . . . . . 31--49
Bernard J. Laurenzi and
Madeline F. Mall Critical phenomena in isoelectronic
diatomic sequences---the 14-electron
sequence . . . . . . . . . . . . . . . . 51--75
M. B. Ferraro and
M. A. Natielo and
R. H. Contreras The use of inner projections of the
polarization propagator to study
different contributions to the magnetic
shielding tensor. I. Proton deshielding
by steric compression . . . . . . . . . 77--88
Hanno Esséan Correlation with independent particle
orbitals . . . . . . . . . . . . . . . . 89--95
H. Vogler Structures and $^1$H-chemical shifts of
conjugation deficient hydrocarbons . . . 97--107
M. C. dos Santos and
C. P. de Melo and
H. S. Brandi Unified treatment of the electronic
structure of organic conjugated polymers 109--118
E. Proinov and
N. Neshev and
A. Andreev The concept of the topological atom
within the MO-LCAO approach. I. On the
effective charge of an atom-in-molecule 119--126
H. H. Greenwood and
J. S. Plant Ab initio theory of hydrogen bonding in
vitamin B$_6$ . . . . . . . . . . . . . 127--136
Yanbo Ding and
Xiaoyuan Fu Investigation of the hydrogen bonds
between formaldehyde and hydrogen
halides by pseudopotential Ab Initio
method . . . . . . . . . . . . . . . . . 137--142
A. Van Groenendael Usage de l'alg\`egbre de Lie ${\rm
su}(n)$ dans l'étude des syst\`emes
quantiques \`a $n$ états. VI. Équations
linéaires d'évolution positive. (French)
[Use of Lie algebra ${\rm su}(n)$ in the
study of quantum systems of $n$ states.
VI. Positive linear equations of
evolution] . . . . . . . . . . . . . . . 143--153
Carlos Sosa and
H. Bernhard Schlegel Ab initio calculations on the barrier
height for the hydrogen addition to
ethylene and formaldehyde. The
importance of spin projection . . . . . 155--156
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Mark E. Casida and
John E. Harriman Geometry of density matrices. VI.
Superoperators and unitary invariance 161--212
Krishan K. Sharma and
Anil K. Aggarwal An MNDO study of the reaction of
methanol with fulminic acid and
acetonitrile oxide . . . . . . . . . . . 213--224
Andrzej Le\'s and
Iván Ortega-Blake Tautomerism of uracil, cytosine,
isocytosine, and some of their
thio-derivatives . . . . . . . . . . . . 225--237
Peter Karadakov The spin-projected Hartree--Fock method:
Direct optimization schemes and
stability conditions . . . . . . . . . . 239--264
Keerthi Jayasuriya and
David J. Williams Molecular electrostatic potential
studies on antiepileptic drug: Troxidone 265--273
P. Otto On the stability of single- and
double-stranded DNA helices: The
application of the PPT-MCF method on
large fragments of DNA . . . . . . . . . 275--288
Takayuki Shoda and
Takeshi Noro and
Tsutomu Nomura and
Kimio Ohno The electronic structure of low-lying
excited states of two model systems of
retinal . . . . . . . . . . . . . . . . 289--302
Roberto Cammi and
Caterina Ghio and
Jacopo Tomasi Erratum . . . . . . . . . . . . . . . . 303--304
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
P. Csavinszky A variational approach to the solution
of Poisson's equation in prolate
spheroidal coordinates . . . . . . . . . 305--309
Hiroshi Kashiwagi and
Fumihiko Hirota and
Umpei Nagashima and
Toshikazu Takada Ab initio MO calculations on the
chlorophyll--water system and estimation
of the structure of the special pair . . 311--326
M. D. Gould and
J. Paldus Unitary group approach to general system
partitioning. I. Calculation of $U(n =
n_1 + n_2) \colon U (n_1) \times u(n_2)$
reduced matrix elements and reduced
Wigner coefficients . . . . . . . . . . 327--363
M. D. Gould Unitary group approach to general system
partitioning. II. U (n) matrix element
evaluation in a composite basis . . . . 365--389
Rafael Ramíarez and
Michael C. Böhm Simple geometric generation of special
points in brillouin-zone integrations.
Two-dimensional Bravais lattices . . . . 391--411
A. B. Sannigrahi and
Sigrid D. Peyerimhoff Ab initio SCF and CI study of the
electronic structure of the trichlorine
radical . . . . . . . . . . . . . . . . 413--420
J. Juanós I. Timoneda Alternative derivation of perturbation
expansions in the projection operator
formalism . . . . . . . . . . . . . . . 421--431
Harrell Sellers Analytical force constant calculation as
a minimization problem . . . . . . . . . 433--436
Vladimiro Mujica Book Review: \booktitleSemi-Empirical
methods of quantum chemistry. By Joanna
Sadlej (1979), translated by Ian L.
Cooper, Uppsala: Ellis Horwood Limited,
1985 . . . . . . . . . . . . . . . . . . 437--437
W. H. E. Schwarz and
L. Mensching and
P. Valtazanos and
W. Von Niessen A chemically useful definition of
electron difference densities . . . . . 439--444
Yngve Öhrn The agp-based polarization propagator 445--447
S. P. Karna and
F. Grein Erratum: Semidiffuse states of diatomic
molecules: Configuration interaction
studies of the lowest $^2\Sigma^+$ and
$^2\Delta$ states of NS, SiF, and CCI 449--449
John P. Perdew Density functional theory and the band
gap problem . . . . . . . . . . . . . . 451--451
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Y. Takahata A HAM/3 study of substituted benzenes 453--465
A. Lledós and
J. Bertrán and
Oscar N. Ventura Water-Chain intervention in the
ketonization of vinyl alcohol. An ab
initio study . . . . . . . . . . . . . . 467--477
Per Åke Malmqvist Calculation of transition density
matrices by nonunitary orbital
transformations . . . . . . . . . . . . 479--494
Eugene S. Kryachko On the red shift of OH stretching region
vibrations in ice and water . . . . . . 495--508
A. I. Panin and
Yu. G. Khait and
N. N. Gorinchoy Structure of MCSCF electronic energy
domain . . . . . . . . . . . . . . . . . 509--541
Kazuhiro Ishida Spin and charge densities from
Hiller--Sucher--Feinberg identities.
Test calculations for He, B, C, N, O,
and F atoms and H$_2$O, N$_2$, and
CH$_3$ molecules . . . . . . . . . . . . 543--562
M. Seel and
G. Del Re Accurate SCF computations on hydrogen
bonds: Role of polarization functions on
the bridge hydrogen atom . . . . . . . . 563--566
Marek J. Wójcik Note on theoretical interpretation of
infrared spectra of Cl H and Cl D in
gaseous (CH$_3$)$_2$O $\cdot$ HCl and
(CH$_3$)$_2$O $\cdot$ DCl complexes . . 567--569
S. Olszewski Angular-Momentum quantization applied to
the Thomas--Fermi atom . . . . . . . . . 571--571
William J. Taylor Rayleigh--Schrödinger perturbation theory
for many-electron systems with
partitioning of configurations by orders
of excitation. II. Analysis of the
ground-state wavefunction and energy . . 573--573
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Akitomo Tachibana and
Takayuki Inoue and
Tokio Yamabe and
Kenzi Hori Vibronic interaction in one-dimensional
polymer . . . . . . . . . . . . . . . . 575--579
J. S. Gómez-jeria and
Renato R. Contreras Theoretical study of lithium-fluoride
and lithium-chloride ion pairs in
aqueous solution. An SCF-CNDO /2
approach including continuum solvent
effects . . . . . . . . . . . . . . . . 581--590
Tomislav P. \vZivkovi\'c Butadiene and benzene $\pi$-electron SCF
ground states in the bond orbital
resonance theory approach . . . . . . . 591--615
Ludwik Adamowicz and
James C. Ellenbogen and
E. A. McCullough, Jr. Extended-Koopmans-theorem approach to ab
initio calculations upon the ground
state and first excited state of the LiH
anion . . . . . . . . . . . . . . . . . 617--623
G. L. Gutsev and
A. I. Boldyrev and
A. A. Ovchinnikov Energies of optical excitations and
ionization potentials for hydrocarbons
with multiple bonds according to results
of the DVM--X$_\alpha$ calculations . . 625--631
Katsufumi Hashimoto Exact results on homopolar singlet
excitation energies of the Hubbard model
for linear polyenes . . . . . . . . . . 633--646
G. L. Gutsev and
A. I. Boldyrev and
A. A. Ovchinnikov The electronic structure of
all-trans-polyenes C$_{2n}$H$_{2n + 2}$,
$n = 3{\rm --}7$ . . . . . . . . . . . . 647--661
A. Gonz\`alez-Lafont and
J. M. Lluch and
A. Oliva and
J. Bertrán An intermolecular potential function for
the Fe(II)--H$_2$O system from ab initio
calculations . . . . . . . . . . . . . . 663--670
J. Férnandez Rico and
J. R. Alvarez-Collado and
M. Paniagua and
R. López Transferability of atomic descriptions
in molecules . . . . . . . . . . . . . . 671--684
E. A. de Andrada E. Silva and
I. C. da Cunha Lima and
A. Ferreira da Silva The variational alternant molecular
orbital method for $3$-D and $2$-D
hydrogen molecule . . . . . . . . . . . 685--694
Samuel J. Cole and
Krzysztof Szalewicz and
Rodney J. Bartlett Nitromethane dimer potential energy
surface studies . . . . . . . . . . . . 695--711
Harrell Sellers Analytical force constant calculation as
a minimization problem . . . . . . . . . 713--713
Anonymous Announcement . . . . . . . . . . . . . . 715--715
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Donald D. Robertson and
Vedene H. Smith, Jr. and
Alfredo M. Simas and
Ajit J. Thakkar The quality of $s$-orbitals determined
by least-squares fitting and constrained
variational methods . . . . . . . . . . 717--735
R. D. Kent and
M. Schlesinger Graphical unitary group approach to
arbitrary spin representations . . . . . 737--750
Colin Thomson and
Christopher A. Reynolds A theoretical study of N-nitrosamine
metabolites: Possible alkylating species
in carcinogenesis by N,N'-dimethyl
nitrosamine . . . . . . . . . . . . . . 751--762
Philippa E. Bowen-Jenkins and
W. Graham Richards Quantitative measures of similarity
between pharmacologically active
compounds . . . . . . . . . . . . . . . 763--768
John P. Lafemina and
John P. Lowe Degeneracy lifting in graphite and boron
nitride: a perturbational approach . . . 769--782
K. V. Dinesha and
Suman B. Iyer and
Saraswathi Vishveshwara Energy expressions for atomic
configurations in the L--S coupling
scheme . . . . . . . . . . . . . . . . . 783--790
O. V. Gritsenko and
A. A. Bagaturyants and
G. M. Zhidomirov On the construction of the effective
pair correlation function with the fixed
zero value at the points where two
electron positions coincide . . . . . . 791--797
W\lodzis\law Duch From determinants to spin
eigenfunctions---a simple algorithm . . 799--807
J. Karwowski and
J. Kobus The Dirac second-order equation and an
improved quasirelativistic theory of
atoms . . . . . . . . . . . . . . . . . 809--819
Munetaka Takeuchi and
Makoto Nagashima and
Kiyoshi Tanaka and
Shigehiro Konaka and
Masao Kimura Experimental and theoretical studies of
small-angle electron scattering by the
water molecule . . . . . . . . . . . . . 821--830
Marten J. Ten Hoor Atomic Thomas--Fermi theory and electron
subshell filling . . . . . . . . . . . . 831--844
A. Largo-Cabrerizo and
J. Largo-Cabrerizo The correlation effects at a local
level. CI partitions . . . . . . . . . . 845--852
Federico Moscardó and
Emilio San-Fabián Dynamical analysis of correlated
wavefunctions . . . . . . . . . . . . . 853--865
Erkki Brändas Book Review: \booktitleMathematics and
computational concepts in chemistry.
Edited by Nenad Trinajsti\'c, Wiley,
1985 . . . . . . . . . . . . . . . . . . 867--867
Jean-Louis Calais Book Review: \booktitleSolitons in
molecular systems. By A. S. Davydov,
Reidel, Dordrect, 1985 . . . . . . . . . 869--869
Jean-Louis Calais Book Review: \booktitleVibronic
coupling. By G. Fischer, Academic,
London, 1984 . . . . . . . . . . . . . . 871--871
Mario A. Natiello Book Review: \booktitleOrbitals, terms
and states. By Malcom Gerloch. Wiley,
Chichester, 1986 . . . . . . . . . . . . 873--873
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Magnus Faxen Welcome address . . . . . . . . . . . . 1--1
N. H. March Differential equation for the electron
density in large molecules . . . . . . . 3--8
James R. Rabinowitz and
Stephen B. Little Multipole expansion techniques for the
calculation and characterization of
molecular electrostatic potentials . . . 9--18
Sephali Guha and
Devashis Majumdar A study of the electrostatic potential
maps for several GABA
($\gamma$-aminobutyric acid) inhibitors
of restricted conformation . . . . . . . 19--37
Ronald Pethig and
Jonathan A. R. Price The influence of electrostatic
interactions on the activity of lysozyme 39--51
R. H. Davies and
R. D. Bagnall and
B. Crooks and
W. G. M. Jones Anesthetic potency and the perturbation
of positive ion or proton acceptor sites
in the nerve membrane . . . . . . . . . 53--70
Ingrid J. Kurnig and
Steve Scheiner Additivity of the effects of external
ions and dipoles upon the energetics of
proton transfer . . . . . . . . . . . . 71--79
H. Broch and
D. Vasilescu Conformation and electrostatic
properties quantum determination of the
new radioprotector and anticancer drug
I-102 . . . . . . . . . . . . . . . . . 81--94
Bernard Pullman A few considerations on quinones as
antitumor agents . . . . . . . . . . . . 95--105
George P. Ford and
Christopher T. Smith An MNDO molecular orbital study of the
reactions of protonated oxirane with
simple nucleophiles . . . . . . . . . . 107--119
Anil Saran and
Lalit N. Patnaik Molecular orbital studies on nucleoside
antibiotics VIII. Conformation of
5-substituted uridines . . . . . . . . . 121--131
Marek J. Wójcik and
Akiko Y. Hirakawa and
Masamichi Tsuboi Ab initio calculation of cubic force
constants in formamide monomer,
formamide dimer, formic acid dimer and
their D, D$_2$ and D$_4$ derivatives. An
estimation of Fermi resonance and
intra--intermolecular coupling . . . . . 133--142
J. R. Collins and
B. T. Luke and
G. H. Loew Quantum mechanical study of putative
intermediates in adduct formation by the
suicide substrate ethylene with
cytochrome P-450 . . . . . . . . . . . . 143--154
Richard B. Brandt and
Jerome E. Laux and
Steven W. Yates and
Marvin R. Boots and
Colin Thomson and
Colin Edge Inhibition of glyoxalase I in vitro by
coumarin and coumarin derivatives . . . 155--165
Subhashini Srinivasan and
Masayuki Shibata and
Robert Rein Multistep modeling of protein structure:
Application to bungarotoxin . . . . . . 167--174
V. Kothekar and
Mrigank and
A. K. Royyuru and
A. Kalia Influence of local excitations in DNA
conformation on binding of
nonintercalating antitumor antibiotic in
the minor groove . . . . . . . . . . . . 175--183
A. Kalia and
A. K. Royyuru and
Mrigank and
V. Kothekar Sequence-specific recognition of DNA by
lac-repressor headpiece . . . . . . . . 185--194
Peter R. C. Gascoyne Theoretical criteria for the production
of long-lived populations of cytotoxic
free radicals . . . . . . . . . . . . . 195--207
Teuvo Kohonen Self-organization, memorization, and
associative recall of sensory
information by brain-like adaptive
networks . . . . . . . . . . . . . . . . 209--221
Sidney W. Fox Molecular selection in a unified
evolutionary sequence . . . . . . . . . 223--235
A. S. Prakash and
I. S. Zegar and
H. L. Price and
P. R. Lebreton Time-resolved fluorescence studies of
the effects of metabolism on the in
vitro reversible binding and
accumulation of benzo[a]pyrene in DNA 237--250
L. Klasinc and
I. Novak and
A. Sablji\'c and
S. P. Mcglynn and
L. Klasinc Photoelectron spectroscopy of
biologically active molecules. 12.
Benzene-containing amides . . . . . . . 251--260
George D. Purvis III and
Chris Culberson Using density gradients to map atomic
structure on molecular isodensities . . 261--265
John C. Culberson and
George D. Purvis III and
Michael C. Zerner and
Barbara A. Seiders An investigation into the specificity of
soman analogues toward the antibody BE2
using electrostatic potentials . . . . . 267--276
Fulvia M. L. G. Stamato and
Julia M. Goodfellow Computer simulations of amino acid
zwitterions in solution . . . . . . . . 277--286
Willis B. Person and
Krystyna Szczepaniak and
Marian Szczesniak Keto-enol tautomerism of guanine and
9-methylguanine monomers . . . . . . . . 287--289
Matesh N. Varma Radiobiology and radiological and
chemical physics research as an aid in
development of carcinogenesis models . . 291--295
Colin Thomson Some recent developments concerning the
mechanisms of tumor promotion . . . . . 297--305
János J. Ladik The initiation of carcinogenesis in the
cell . . . . . . . . . . . . . . . . . . 307--310
Per-Olov Löwdin Comments on some models of
carcinogenesis . . . . . . . . . . . . . 311--317
P. O. Löwdin and
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . v--v
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
P. O. Löwdin and
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . 1--2
Anonymous List of participants . . . . . . . . . . 3--12
Harold Hanson Remarks at the Sanibel Symposium,
Marineland, Florida, March 12, 1986 . . 13--19
Daniel Bessis and
Carlos R. Handy Systematic construction of upper and
lower bounds to the ground state energy
of the Schrödinger equation . . . . . . . 21--32
G. Campoy and
A. Palma On the numerical solution of the
Schrödinger equation with a polynomial
potential . . . . . . . . . . . . . . . 33--43
J. R. Mohallem and
R. M. Dreizler and
M. Trsic A Griffin--Hill--Wheeler version of the
Hartree--Fock equations . . . . . . . . 45--55
John Avery Many-dimensional hydrogenlike wave
functions and the quantum mechanical
many-body problem . . . . . . . . . . . 57--63
J. \vCí\vzek and
E. R. Vrscay Lower bounds to ground state eigenvalues
of the Schrödinger equation via optimized
inner projection: Application to quartic
and sextic anharmonic oscillators . . . 65--72
Nils Elander and
Peter Krylstedt and
Erkki Brändas and
Erik Engdahl The $R$ matrix: Its relation to
Titchmarsh--Weyl theory and its complex
rotated analogue . . . . . . . . . . . . 73--80
Walter B. England and
Thomas E. Sorensen and
David M. Silver Lewis structures and Feynman diagrams:
The treatment of geminal correlation in
Fock space . . . . . . . . . . . . . . . 81--94
Everett G. Larson A solvable model with an extreme AGP
ground state: Relationships among
fermion pairs, pairons, and natural spin
geminals . . . . . . . . . . . . . . . . 95--107
Reinaldo Baretty and
Yasuyuki Ishikawa and
Jose F. Nieves Momentum space approach to the
relativistic atomic structure
calculations . . . . . . . . . . . . . . 109--117
Erkki Brändas The method of complex scaling . . . . . 119--127
Shih-I Chu The complex scaling method: Application
to autoionization, predissociation, and
multiphoton resonances . . . . . . . . . 129--146
Peter Winkler Sum-rules in resonance calculations with
complex coordinates . . . . . . . . . . 147--151
D. J. Klein Chemical graph-theoretic cluster
expansions . . . . . . . . . . . . . . . 153--171
Klaus Szymanski and
Wolfgang R. Müller and
Jan V. Knop and
Nenad Trinajsti\'c On the identification numbers for
chemical structures . . . . . . . . . . 173--183
Milan Randi\'c and
Howard E. Zimmerman A graph theoretical approach to Möbius
systems in organic chemistry . . . . . . 185--201
Milan Randi\'c and
Faith E. Nettleton On the stability of conjugated
hydrocarbon ions . . . . . . . . . . . . 203--218
Pawel M. Koz\lowski and
Roman F. Nalewajski A graph approach to the gradient
expansion of density functionals . . . . 219--226
R. Bruce King Graph theory in the study of metal
cluster bonding topology: Applications
to metal clusters having fused polyhedra 227--238
Edward A. Boudreaux and
Stephen P. Doussa and
Mariusz Klobukowski Nonempirical self-consistent modified
extended Hückel calculations on
heavy-metal systems. II. Electronic
structure, bonding, and spectra of the
binuclear Pt$_2$(P$_2$O$_5$H$_2$) ion 239--252
Peter Krylstedt and
Nils Elander and
Erkki Brändas Complex scaled local density
calculations: A review of recent
developments . . . . . . . . . . . . . . 253--269
P. Csavinszky Investigation of the Lieb--Thirring
lower bound to the electronic kinetic
energy via an energy--density functional
approach . . . . . . . . . . . . . . . . 271--276
Aníabal Sierraalta and
Eduardo V. Ludeña The nonlocal correlation function
$G(1,2)$ in density functional theory 277--287
Ralf Haberland and
Lothar Fritsche A generalized Kohn--Sham theory for
low-energy electron scattering by atoms
including relativistic effects . . . . . 289--297
W. E. Pickett and
C. S. Wang A local density theory for dynamical
correlation corrections to single
particle excitations in semiconductors 299--311
Luiz G. Ferreira and
Manoel L. De Siqueira Application of the variational cellular
method to semiconductors: The ZnS case 313--323
P. Csavinszky and
A. M. Elabsy Dielectric response to a donor ion in a
Ga$_{1 - x}$Al$_x$As \bond GaAs-Ga$_{1 -
x}$Al$_x$As quantum well of finite depth 325--333
José R. Leite and
Glaucia M. G. Oliveira and
Vivilí M. S. Gomes and
Alaor S. Chaves The behavior of carriers in quantum
wells in GaAs-A$_x$Ga$_{1 - x}$As
superlattices under in-plane magnetic
fields . . . . . . . . . . . . . . . . . 335--346
H. Chacham and
J. L. A. Alves and
M. L. De Siqueira and
J. R. Leite The noble gas atoms as impurities in
silicon . . . . . . . . . . . . . . . . 347--351
D. E. Ellis and
Diana Guenzburger and
M. R. Press Impurities and defects in transition
metals and their oxides . . . . . . . . 353--366
N. H. March Electron momenta in molecules and
low-dimensional solids . . . . . . . . . 367--376
D. D. Koelling The band description of materials with
localizing orbitals . . . . . . . . . . 377--392
A. K. McMahan New materials at high pressure . . . . . 393--408
Debashis Mukherjee Aspects of linked cluster expansion in
general model space many-body
perturbation and coupled-cluster theory 409--435
Robert J. Harrison and
Rodney J. Bartlett A many-body perturbation theory and
coupled cluster study of the water dimer 437--443
Uzi Kaldor Direct calculation of excitation
energies by the coupled-cluster method:
Mg and Ar atoms . . . . . . . . . . . . 445--453
Richard D. Bardo Theoretical calculations of
rate-determining steps for ignition of
shocked, condensed nitromethane . . . . 455--469
F. Arickx and
J. Broeckhove and
W. Coene and
P. Van Leuven Gaussian wave-packet dynamics . . . . . 471--481
Michael Baer and
Hiroki Nakamura and
Donald J. Kouri Quantum infinite order sudden
approximation for ion-molecule
reactions: Treatment of the He $+$ H
system . . . . . . . . . . . . . . . . . 483--493
Rozeanne Steckler and
Donald G. Truhlar and
Bruce C. Garrett Dynamics calculations of kinetic isotope
effects for the reactions of muonium
atoms with F$_2$ and Cl$_2$ . . . . . . 495--506
B. T. Sutcliffe and
J. Tennyson The construction and fitting of
molecular potential energy surfaces and
their use in vibration-rotation
calculations . . . . . . . . . . . . . . 507--520
Mati M. Karelson and
Alan R. Katritzky and
Michael C. Zerner Reaction field effects on the electron
distribution and chemical reactivity of
molecules . . . . . . . . . . . . . . . 521--527
Herbert E. Klei and
James J. P. Stewart Calculation of polymer elastic moduli
using semiempirical methods . . . . . . 529--540
M. Garcia-Sucre and
R. Lefebvre Multichannel resonance quantization with
an optical potential . . . . . . . . . . 541--546
Dayashankar and
Suk T. Suh and
A. E. S. Green Electron impact cross sections and
spatial aspects of electron energy
degradation in water vapor . . . . . . . 547--554
G. Campoy and
E. Poulain and
J. Morales and
A. Palma Binding energies and peak intensities of
light hydrocarbon molecules through TOM
I. Methane and acetylene . . . . . . . . 555--561
Charles W. Bauschlicher, Jr. OH-transition metal bonding . . . . . . 563--572
Renato Contreras and
Arie Aizman On the SCF theory of continuum solvent
effects representation II. Quantum
chemical calculation of thermodynamic
properties of some acid-base equilibria
in solution . . . . . . . . . . . . . . 573--584
M. C. Ruiz De Azua and
A. C. Diz and
C. G. Giribet and
R. H. Contreras and
I. D. Rae A polarization propagator analysis of
through-space spin-spin coupling
constants: $^{19}$F\bond$^{19}$F
couplings . . . . . . . . . . . . . . . 585--601
Gustavo E. Scuseria and
Rubén H. Contreras Ab initio calculations of through-space
nuclear spin--spin coupling constants
with the IPPP method . . . . . . . . . . 603--612
M. Fink and
Y. Zhang and
R. A. Bonham Charge deformation maps, molecular
moments, and high-energy electron
scattering . . . . . . . . . . . . . . . 613--625
S. N. Ketkar and
R. A. Bonham The x-ray incoherent scattering factor
for molecular nitrogen as determined by
high energy electron scattering . . . . 627--633
D. Kumar and
L. Klasinc and
P. L. Clancy and
R. V. Nauman and
S. P. Mcglynn Pulsed laser optogalvanic spectroscopy
of nitrogen in a radiofrequency
discharge . . . . . . . . . . . . . . . 635--645
Yoshinori Manmoto and
Mitsuo Satoh Multiphoton processes in a solid in a
doubly rotating system by NMR . . . . . 647--655
Alan D. Cameron and
Vedene H. Smith, Jr. and
Michael C. Baird On the mechanism of activation of
coordinated olefins toward nucleophilic
attack . . . . . . . . . . . . . . . . . 657--663
Samuel J. Cole and
George D. Purvis III An optimizing interpreter for
multidimensional products in
computational chemistry . . . . . . . . 665--680
Joel M. Bowman Rotational distributions from resonances
in H $+$ H$_2$ . . . . . . . . . . . . . 681--687
Bela Gazdy and
David A. Micha Variationally improved transition
amplitudes from time-dependent
Hartree--Fock wave functions:
Application to He $+$ He$^{2+}$
collisions . . . . . . . . . . . . . . . 689--697
Nenad Trinajsti\'c and
Douglas J. Klein and
Milan Randi\'c On some solved and unsolved problems of
chemical graph theory . . . . . . . . . 699--742
Per-Olov Löwdin Some comments on the method of complex
scaling to find physical resonance
states . . . . . . . . . . . . . . . . . 743--748
Vivilí M. S. Gomes and
Lucy V. C. Assali and
José R. Leite Ab-initio MO electronic structure
calculations of defect-pair complexes in
silicon . . . . . . . . . . . . . . . . 749--761
A. M. Karo and
J. R. Hardy Molecular dynamics simulations of energy
transfer in shocked molecular systems 763--765
Jaime Keller On the formulation of the
Hohenberg--Kohn--Sham theory . . . . . . 767--768
Per-Olov Löwdin Remarks about the wave-function
representability of the first-order
reduced density matrices . . . . . . . . 769--771
Anonymous Erratum . . . . . . . . . . . . . . . . 772--772
David A. Micha Collisional time-correlation functions
for molecular interactions . . . . . . . 773--785
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Anonymous Introduction . . . . . . . . . . . . . . 1--1
Ajit Banerjee and
James O. Jensen Discrete spatial symmetries in energy
derivatives . . . . . . . . . . . . . . 3--16
Bruce C. Garrett and
Donald G. Truhlar Reaction rates for O $+$ HD
$\rightarrow$ OH $+$ D and O $+$ HD
$\rightarrow$ OD $+$ H . . . . . . . . . 17--31
Ron Shepard Geometrical energy derivative evaluation
with MRCI wave functions . . . . . . . . 33--44
Julio C. Facelli and
David M. Grant and
Josef Michl Analysis of the IGLO bond contributions
to the $^{13}$C shielding tensors in the
local bond frame . . . . . . . . . . . . 45--55
George C. Schatz and
Jay K. Badenhoop and
Charles W. Eaker The formation of highly excited H in the
reaction H$_2^+$(v) $+$ H$_2$
$\rightarrow$ H $+$ H . . . . . . . . . 57--63
Jan Linderberg and
Behnam Vessal Reactive scattering in hyperspherical
coordinates . . . . . . . . . . . . . . 65--71
P. C. Engelking and
V. Vaida Symmetry effects in the electronic
spectrum of ammonia at low temperature 73--80
Mark S. Gordon and
Donald G. Truhlar Correlation balance in basis sets for
electronic structure calculations . . . 81--90
David R. Yarkony On the quenching of Li($^2p$) by HCl:
Nonadiabatic effects . . . . . . . . . . 91--97
Richard L. Graham and
Danny L. Yeager Excitation energies, oscillator
strengths, and frequency dependent
polarizabilities of Be: Comparison of
TDHF, EOM (second order), and MCTDHF . . 99--112
Ceferino H. Obcemea Free energy and dispersion forces via
response functions . . . . . . . . . . . 113--117
Randall B. Shirts Rotational decoupling of vibrational
modes due to rotational excitation:
Application to a model of the HDO
stretching motions . . . . . . . . . . . 119--131
Jean H. Futrell Crossed-Molecular beam studies of the
state-to-state reaction dynamics of
charge transfer at low and intermediate
energy . . . . . . . . . . . . . . . . . 133--159
Michael Allan Some recent experiments on inelastic
electron-molecule collisions at low
energies . . . . . . . . . . . . . . . . 161--172
Ludwik Adamowicz and
Rodney J. Bartlett MBPT and coupled cluster calculation on
the neon atom with numerical orbitals 173--177
Joyce J. Kaufman Symposium note: More new desirable
computational strategies for ab initio
calculations on large molecules,
clusters, solids, and crystals . . . . . 179--184
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Tiong-Koon Lim Orthogonal Waller--Hartree spin
eigenfunctions . . . . . . . . . . . . . 187--194
Lowell H. Hall and
Bradley J. Orchard and
Sukant K. Tripathy The structure and properties of flavins:
Molecular orbital study based on totally
optimized geometries. I. Molecular
geometry investigations . . . . . . . . 195--216
Lowell H. Hall and
Bradley J. Orchard and
Sukant K. Tripathy The structure and properties of flavins:
Molecular orbital study based on totally
optimized geometries. II. Molecular
orbital structure and electron
distribution . . . . . . . . . . . . . . 217--242
M. Berrondo and
A. Palma and
J. L. López-Bonilla Matrix elements for the Morse potential
using ladder operators . . . . . . . . . 243--249
David B. Cook Orbital energies: The aufbau principle
and Koopman's theorem in the UHF method 251--268
Á. Nagy Ab initio exchange-correlation parameter
in the X$\alpha$ method . . . . . . . . 269--278
E. Francisco and
L. Seijo and
L. Pueyo Basis sets generation: Relation between
Adamowicz's and the maximum overlap
method . . . . . . . . . . . . . . . . . 279--285
Ji\vrí \vCí\vzek and
Giuseppe Del Re C. A. Coulson and the surface energy of
metals: The distribution of eigenvalues
as a difficult problem in number theory 287--293
B. D. El-Issa and
M. A. Makhyoun and
B. A. Salsa' A molecular orbital study of cis and
trans diaminodichloroplatinum(II) . . . 295--307
Ann M. Richard and
James R. Rabinowitz Modified molecular charge similarity
indices for choosing molecular analogues 309--323
Hans Ågren Book Review: \booktitleComparison of Ab
Initio quantum chemistry with experiment
for small molecules. The state of the
art. Edited by Rodney J. Bartlett, D.
Reidel Publishing Company, 1985 . . . . 325--325
D. Kumar and
L. Klasinc and
P. L. Clancy and
S. P. McGlynn Pulsed laser optogalvanic spectroscopy
of xenon in RF discharge . . . . . . . . 327--327
Yasuyuki Ishikawa and
Reinaldo Baretty and
Robert C. Binning, Jr. Gaussian basis for the Dirac--Fock
discrete basis expansion calculation . . 329--329
S. Odiot and
M. Peyrard and
J. Schnur and
E. Oran Molecular theory and cooperative
mechanism of shock waves-induced
detonations in energetic molecular
crystals . . . . . . . . . . . . . . . . 331--331
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Yngve Öhrn Introduction . . . . . . . . . . . . . . 333--333
Anonymous Picture of professor Andrew C. Hurley 335--335
Anonymous Picture of the ``Cambridge five'' . . . 337--337
V. W. Maslen On the contribution of A. C. Hurley to
theoretical chemistry . . . . . . . . . 339--343
A. C. Hurley and
A. K. Head Explicit Galois resolvents for sextic
equations . . . . . . . . . . . . . . . 345--359
K. McIsaac and
E. N. Maslen Exact wave functions for few-particle
systems: The choice of expansion for
Coulomb potentials . . . . . . . . . . . 361--368
Jill E. Gready Analysis of inter-ring coupling effects
in N-heterobicyclic $\pi$-systems using
a structural definition of aromaticity 369--382
G. G. Hall Diabatic surfaces which permute into one
another . . . . . . . . . . . . . . . . 383--391
Noel V. Riggs and
Leo Radom The 3-21G(N*) basis set: An economical
polarized basis set for ab initio
studies on nitrogen-containing molecules 393--403
H. Basch and
M. Krauss and
W. J. Stevens Cation binding effect on imidazole
tautomerism . . . . . . . . . . . . . . 405--415
D. P. Craig and
T. Thirunamachandran Chiral-achiral molecular coupling: The
effect on the chiral partner . . . . . . 417--424
Saul T. Epstein Stationary properties of $\delta E /
\delta R$ . . . . . . . . . . . . . . . 425--427
D. Allen Clabo, Jr. and
Henry F. Schaefer 3rd Fluorine peroxide (FOOF): a continuing
problem for normally reliable
theoretical methods . . . . . . . . . . 429--433
R. K. Nesbet Electron pair correlation in atoms and
molecules . . . . . . . . . . . . . . . 435--443
Richard D. Harcourt Bohr orbit theory revisited. II.
Energies for 1S, 2P, 3D, and 4F states
of helium . . . . . . . . . . . . . . . 445--453
H. S. M. Coxeter A simple introduction to colored
symmetry . . . . . . . . . . . . . . . . 455--461
Robert G. A. R. Maclagan and
Richard W. Simpson Valence-bond calculations on N$_2$ and
isoelectronic species . . . . . . . . . 463--470
George B. Bacskay and
Glenn Bryant and
Noel S. Hush Hole localization and broken symmetry: a
theoretical study of core electron
ionization in the Li$_2$ molecule . . . 471--487
Miu-To Brenda Lam and
Stephen T. Elbert and
Klaus Ruedenberg Generation of a full active
configuration space basis in terms of
symmetry- and spin-adapted
antisymmetrized orbital products . . . . 489--505
Isaiah Shavitt and
Franklin B. Brown and
Peter G. Burton Configuration selection and
extrapolation in multireference
configuration interaction calculations:
The (H$_2$)$_2$ van der Waals complex as
a benchmark example . . . . . . . . . . 507--520
Peter R. Taylor Integral processing in
beyond-Hartree--Fock calculations . . . 521--534
M. D. Gould and
G. S. Chandler Bases for the irreducible
representations of O(3) symmetry adapted
to a crystallographic point group . . . 535--563
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
I. I. Guseinov Unified analytical evaluation of the
two-center Coulomb and hybrid integrals
over Slater-type orbitals . . . . . . . 565--567
Jane S. Murray and
Peter Politzer A computational study of some
isomerization equilibria and their
possible relation to vinyl chloride
carcinogenicity . . . . . . . . . . . . 569--579
J. Cioslowski A unified theory of the stability of
benzenoid hydrocarbons . . . . . . . . . 581--590
Tomislav P. \vZivkovi\'c Selection rules in alternant systems . . 591--603
J. Cioslowski Algebraic structure count of rotagraphs 605--609
Ravindra Tewari Theoretical studies on conformational
preferences of modified nucleic acid
base N$^6$-(N-glycylcarbonyl) adenine 611--623
Michal Svr\vcek and
Ivan Huba\vc Unitary transformation on the model
space. Comparison of Brandow's and
Kirtman's versions of quasidegenerate
many body perturbation theory . . . . . 625--638
R. Gáspár and
Á. Nagy Generalized Hellmann--Feynman theorem in
the X$\alpha$ method . . . . . . . . . . 639--647
Ryszard Czermi\'nski Intermolecular interactions: Reliability
of results obtained for small hydrogen
bonded dimers by Claverie's method . . . 649--662
G. L. Bendazzoli and
S. Evangelisti and
P. Palmieri Some iterative techniques for large CI
matrices. I. Excited eigenvalues . . . . 663--672
G. L. Bendazzoli and
S. Evangelisti and
P. Palmieri Some iterative techniques for large CI
matrices. II. Singular systems of linear
equations . . . . . . . . . . . . . . . 673--684
C. M. Smith and
G. G. Hall Optimal population analysis . . . . . . 685--692
Michael C. Zerner Book Review: \booktitleConceptual
quantum chemistry: Models and
applications. Special Subject Issues of
Croatica Chemica Acta, Vol. 57, Nos. 5
and 6, pages 765--1674, 1984 Volumes
Edited by Zvonimier B. Maksi\'c . . . . 693--693
D. Schuch and
K.-M. Chung From macroscopic irreversibility to
microscopic reversibility via a
nonlinear Schrödinger-type field equation 695--696
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Osvaldo Goscinski Introduction . . . . . . . . . . . . . . 697--697
Erkki Brändas Introduction to the concept of
resonances . . . . . . . . . . . . . . . 699--705
Nils Elander Resonances in nuclear, atomic, and
molecular physics---an introduction with
some examples . . . . . . . . . . . . . 707--731
Johannes Sjöstrand Resonances and microlocal analysis . . . 733--737
Anders Melin Intertwining methods in the theory of
inverse scattering . . . . . . . . . . . 739--746
Howard S. Taylor Spectroscopic order out of spectroscopic
chaos . . . . . . . . . . . . . . . . . 747--753
Peter Krylstedt and
Nils Elander and
Erkki Brändas Shape resonances in electron--molecule
scattering. A proposed model in terms of
S matrix poles and associated
generalized quantum numbers . . . . . . 755--794
Heinz K. H. Siedentop On the localization of resonances . . . 795--821
Piotr Froelich and
Erland Sangfelt and
Brian Weiner Implementation of the complex coordinate
method for resonances and
photoionization cross sections by means
of matrix element extrapolation . . . . 823--831
Anne L'Huillier and
Lars Jönsson and
Göran Wendin Multiphoton ionization of many-electron
atoms . . . . . . . . . . . . . . . . . 833--840
Alejandro R. Engelmann and
Mario A. Natiello and
Mikael Höghede and
Erik Engdahl and
Erkki Brändas Association of bound states of the
Coulomb potential with resonances of the
Coulomb potential perturbed by a barrier 841--845
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Paul G. Seybold and
Kenny B. Lipkowitz The peri effect in aromatic hydrocarbon
carcinogenesis: An empirical force field
examination . . . . . . . . . . . . . . 847--853
R. H. Abu-Eittah and
M. M. Hamed and
M. M. Abdou Spectroscopic studies on some
phenylethylamine drugs: Molecular
orbital calculations . . . . . . . . . . 855--869
J. Mauricio O. Matos and
Orville W. Day The extended Koopmans' theorem Fock
operator . . . . . . . . . . . . . . . . 871--892
Renato Colle and
Alessandro Fortunelli and
Oriano Salvetti A mixed basis set of Slater and Gaussian
functions. Integrals with modified
Gaussian functions . . . . . . . . . . . 893--901
J. Sanchez-Marin and
J. P. Malrieu and
D. Maynau Approximate solutions of Heisenberg
Hamiltonians . . . . . . . . . . . . . . 903--925
Péter Nagy and
János G. Ángyán and
Gábor Náray-Szabó and
Gustav Peinel Molecular electrostatic fields from bond
fragments . . . . . . . . . . . . . . . 927--939
Roman Bo\vca Inclusion of relativistic effects into
ZDO methods. I. A quasi-relativistic
CNDO/1 . . . . . . . . . . . . . . . . . 941--950
I. Ròeggen Electron correlation described by
extended geminal models: The EXGEM 4 and
EXGEM 5 models . . . . . . . . . . . . . 951--974
V. Luaña and
L. Pueyo Core projection effects in atomic
frozen-core calculations: a numerical
analysis . . . . . . . . . . . . . . . . 975--988
M. A. Ratner Book Review: \booktitleChemical
applications of ultrafast spectroscopy.
By Graham R. Fleming, Oxford, New York,
1986 . . . . . . . . . . . . . . . . . . 989--989
Tomislav P. \vZivkovi\'c Butadiene and benzene $\pi$-electron SCF
ground states in the bond orbital
resonance theory approach . . . . . . . 991--991
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Frank Liu and
Chang-Guo Zhan Maximum overlap method and the bond
strength . . . . . . . . . . . . . . . . 1--11
Chang-Guo Zhan and
Frank Liu and
Zhen-Min Hu Bond strength and bond angles for hybrid
orbitals composed of arbitrary sets of
orbital angular momentum quantum number 13--18
J. Kent Pollock and
Douglas G. Pohl and
Herbert A. Pohl Cellular spin resonance inversion by
ion-induced dipoles . . . . . . . . . . 19--29
Lawrence J. Dunne The ``measurement problem'' in quantum
chemistry and the interpretation of
phenomenological damping terms in the
method of classical trajectories for
nonadiabatic molecular collisions . . . 31--33
Milan Randi\'c and
Vasanth Solomon and
Stuart C. Grossman and
Douglas J. Klein and
Nenad Trinajsti Resonance energies of large conjugated
hydrocarbons by a statistical method . . 35--59
Manas Banerjee and
Sankar Prasad Bhattacharyya Molecules in an electric field: Some
structural and spectroscopic
consequences . . . . . . . . . . . . . . 61--69
F. A. Matsen Spin-free quantum chemistry. XXIII. The
generator-state approach . . . . . . . . 71--86
F. A. Matsen Spin-free quantum chemistry. XXIV.
Freeon many-body theory . . . . . . . . 87--104
F. A. Matsen Spin-free quantum theory. XXV. The
unitary-group formulation of fermion
many-body theory . . . . . . . . . . . . 105--122
Christopher A. Reynolds and
Colin Thomson Hydrated carbonium ions as possible
nitrosamine metabolites: An ab initio
study . . . . . . . . . . . . . . . . . 123--131
M. J. Gao and
J. Q. Chen and
J. Paldus Point group symmetry adaptation in
Clifford algebra unitary group approach 133--147
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Ma\lgorzata Jeziorska and
Bogumi\l Jeziorski and
Ji\vrí \vCí\vzek Direct calculation of the Hartree--Fock
interaction energy via
exchange--perturbation expansion. The
He\dottedbondHe interaction . . . . . . 149--164
S. El-Basil and
M. El-Enany A revisit to molecular path codes:
Ordering, comparability, and similarity
of benzenoid, nonbenzenoid, and
monoradical hydrocarbons . . . . . . . . 165--179
P. C. Mishra and
R. D. Tewari Fixed closest distance of approach
dipole potential mapping: An effective
alternative to the monopole isopotential
approach . . . . . . . . . . . . . . . . 181--191
I. R. Rubin and
V. A. Lobatch and
B. V. Shulgin ``Non-muffin tin'' corrections of the
SCF X$_\alpha$-SW method. I . . . . . . 193--205
Giuliano Alagona and
Caterina Ghio and
Roberto Cammi and
Jacopo Tomasi The effect of ``full'' and ``limited''
counterpoise corrections with different
basis sets on the energy and the
equilibrium distance of hydrogen bonded
dimers . . . . . . . . . . . . . . . . . 207--226
Giuliano Alagona and
Caterina Ghio and
Roberto Cammi and
Jacopo Tomasi The decomposition of the SCF interaction
energy in hydrogen bonded dimers
corrected for basis set superposition
errors: An examination of the basis set
dependence . . . . . . . . . . . . . . . 227--248
Wolfhard Koch and
Friedrich Franz Seelig Symmetry orbitals for one-electron
band-structure computations of
one-dimensional crystals . . . . . . . . 249--264
Karl Jug and
Rüdiger Iffert and
Joachim Schulz Development and parametrization of
SINDO1 for second-row elements . . . . . 265--277
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
W. A. Sokalski and
S. Roszak Basis set extension effects on the
He$_2$ interaction energy components . . 279--293
Rodolfo O. Esquivel and
Annik Vivier Bunge Accurate electron density and
one-electron properties for the
beryllium atom . . . . . . . . . . . . . 295--312
T. P. \vZivkovi\'c Alternant systems and their properties 313--347
W. J. Briels The Coulomb Green's function in IR$^3$
and its relation to the harmonic
oscillator in IR$^4$ . . . . . . . . . . 349--359
S. A. Alexander and
H. J. Monkhorst Polyatomic SCF calculations with
numerical orbitals. I. Introduction and
computational experiments on the CYBER
205 . . . . . . . . . . . . . . . . . . 361--375
D. J. Klein Exchange perturbation theories . . . . . 377--396
David A. Micha Book Review: \booktitleThe theory of
chemical reaction dynamics. Edited by D.
C. Clary, D. Reidel Publishing Company,
Dordrecht, Holland, 1986 . . . . . . . . 397--397
Pradeep Kumar Book Review: \booktitleQuantum theory of
collective phenomena. By G. L. Sewell,
Oxford University Press, 1986 . . . . . 399--399
N. Rösch Book Review: \booktitleRotations,
quaternions and double groups. By Simon
L. Altmann, Clarendon Press, Oxford,
1986, 317 pp . . . . . . . . . . . . . . 401--401
Anonymous The electronic structure and properties
of molecules and molecular crystals . . 403--403
M. Georgiev and
A. Gochev and
A. Diaz-Gongora Quantum theory of dielectric relaxation
in polar solids . . . . . . . . . . . . 405--406
P. Csavinszky Total atomic binding energy via the
density functional theory . . . . . . . 407--408
J. R. Mohallem and
R. M. Dreizler and
M. Trsic A Griffin--Hill--Wheeler version of the
Hartree--Fock equations . . . . . . . . 409--409
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
S. N. Datta and
S. Priyadarshy A model calculation on the transport of
excitation energy in a molecular crystal 411--426
Donald D. Robertson and
Vedene H. Smith, Jr. and
Ajit J. Thakkar More on basis set quality tests . . . . 427--434
Liaofu Luo Conformation dynamics of macromolecules 435--450
J. Cioslowski The functional derivatives of the
Rayleigh's quotient---concept and
applications . . . . . . . . . . . . . . 451--456
Alejandro R. Engelmann and
Mario A. Natiello Some considerations on the Sturmian
approach to Green's functions . . . . . 457--466
Eugene S. Kryachko and
Ivan Zh. Petkov and
Mario V. Stoitsov Method of local-scaling transformations
and density functional theory in quantum
chemistry. II. The procedure for
reproducing a many-electron wave
function from x-ray diffraction data on
one-electron density . . . . . . . . . . 467--472
Eugene S. Kryachko and
Ivan Zh. Petkov and
Mario V. Stoitsov Method of local-scaling transformations
and density functional theory in quantum
chemistry. III. The energy density
functional: Spin-restricted approach . . 473--489
O. E. Polansky and
P. Schuster and
C. I. Ivanov and
N. Tyutyulkov Structure and properties of nonclassical
polymers. V. On a class of nonalternant
polymers with localized nonbonding bands 491--499
Mojmír Tomá\vsek and
\vSt\vepán Pick Simple qualitative rules to study the
surface electronic structure of some
binary crystals . . . . . . . . . . . . 501--509
J. Zúñiga and
A. Hidalgo and
F. Bernabé and
A. Fuster and
A. Requena Hypervirial SCF treatment for
vibrational energy levels of triatomic
molecules . . . . . . . . . . . . . . . 511--516
Ramon Carbó and
Llorenç Domingo LCAO--MO similarity measures and
taxonomy . . . . . . . . . . . . . . . . 517--545
Hans Ågren Book Review: \booktitleGeometrical
derivatives of energy surfaces and
molecular properties. Edited by Poul
Jòrgensen and Jack Simons, D. Reidel
publishing company, Dordrecht, 1986 . . 547--547
Hans Ågren Book Review: \booktitleHandbook of
Gaussian basis sets: A compendium for
ab-initio molecular orbital
calculations. By Raymond Poirier, Roy
Kari, and Imre Csizmadia. Elsevier
science publishers B.V., Amsterdem, 1985 549--549
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
O. F. Guner and
D. D. Shillady and
R. M. Ottenbrite and
B. K. Rao and
E. Yurtsever Pair-excitation MCSCF treatment of small
molecules in an optimized
Slater--Transform--Preuss basis set . . 551--562
A. J. C. Varandas The double many-body expansion of
potential energy surfaces from
interacting $^2$S atoms . . . . . . . . 563--574
S. K. Sinha and
R. Ghosh A gauge-variational calculation of
molecular diamagnetic susceptibility . . 575--589
Francisco M. Fernández and
Eduardo A. Castro On the linearly driven parametric
oscillator . . . . . . . . . . . . . . . 591--594
Lalit N. Patnaik and
Sarojini Das Conformation of p-dimethylamino aza
styryl dyes . . . . . . . . . . . . . . 595--612
Edward R. Vrscay Rayleigh--Schrödinger perturbation
expansions for a hydrogen atom in a
polynomial perturbation . . . . . . . . 613--620
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
T. P. \vZivkovi\'c Spin-Independent alternant systems . . . 621--653
V. M. S. Gomes and
G. M. G. Oliveira and
J. R. Leite and
A. S. Chaves Intersubband transition energies in
quantum wells in $n$-Type
GaAs-Al$_x$Ga$_{1 - x}$As
heterostructures . . . . . . . . . . . . 655--661
Francine Vinette and
Jiri Cizek and
Edward R. Vrscay Renormalized inner projection---a case
study: The octic oscillator . . . . . . 663--667
Juraj Kumi\vcáak and
Erkki Brändas Some aspects of approach to equilibrium
in classical and quantum systems . . . . 669--683
A. Toro-Labbe and
C. Cardenas The intramolecular conversion of
monothioformic acid: An ab initio study 685--697
Jasna Ku\vcar and
Milica Pavlovi\'c and
Josip Hendekovi\'c A method for constructing diabatic
states by interpolation on the reduced
density matrix . . . . . . . . . . . . . 699--704
Milica Pavlovi\'c and
Jasna Ku\vcar and
Josip Hendekovi\'c Variational construction of diabatic
states . . . . . . . . . . . . . . . . . 705--710
P. Pavlides and
K. D. Sales Spin-Projected EHF equations . . . . . . 711--722
Anonymous Sanibel Symposium . . . . . . . . . . . 723--723
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Sidney Fox In memory of Professor Albert
Szent-Györgyi . . . . . . . . . . . . . . 1--1
János J. Ladik Albert Szent-Györgyi's impact on
theoretical biophysics . . . . . . . . . 3--7
Mu Shik Jhon and
Per-Olov Löwdin Some remarks on certain magnetic
properties of water in the study of
cancer . . . . . . . . . . . . . . . . . 9--14
Kai-Xian Chen and
Nohad Gresh and
Bernard Pullman Intercalative binding and antitumor
activity of bisantrene and derivatives 15--25
Janet E. Del Bene Basis set and correlation effects on
computed negative ion hydrogen bond
energies of the complexes AH$_n$ $\cdot$
AH$_{n-1}$$^{-1}$: AH$_n$NH$_3$, OH$_2$,
and FH . . . . . . . . . . . . . . . . . 27--35
Joyce J. Kaufman and
P. C. Hariharan and
Szczepan Roszak and
P. B. Keegstra Ab initio MRD-CI calculations on
protonated cyclic ethers. I. Protonation
pathways involve multipotential surfaces
(protonation of oxetane). II.
Differences from SCF in dominant
configurations upon opening
non-protonated oxirane rings (epoxides) 37--46
Ingrid J. Kurnig and
Steve Scheiner Ab initio investigation of the structure
of hydrogen halide-amine complexes in
the gas phase and in a polarizable
medium . . . . . . . . . . . . . . . . . 47--56
George P. Ford and
Christopher T. Smith An MNDO molecular orbital study of the
reactions of protonated oxirane with
guanine . . . . . . . . . . . . . . . . 57--64
Piotr Cieplak and
U. Chandra Singh and
Peter A. Kollman Application of the quantum mechanics and
free energy perturbation methods to
study molecular processes . . . . . . . 65--74
Gilda Loew and
Jack Collins and
Lek Chantranupong and
Ahmad Waleh Spin density distribution in
oxygen-liganded model heme proteins:
Predictions of $^{17}$O hyperfine
broadening of ESR spectra of
metmyoglobin, cytochrome C peroxidase,
catalase, and cytochrome P450 . . . . . 75--83
Magdalena Dory and
Joseph Delhalle and
Joseph G. Fripiat and
Jean-Marie Andre Equilbrium geometry and electrical
polarizability of formic acid, formamide
and their cyclic hydrogen-bonded pairs 85--103
Edward E. Hodgkin and
W. Graham Richards Molecular similarity based on
electrostatic potential and electric
field . . . . . . . . . . . . . . . . . 105--110
W. A. Sokalski and
P. C. Hariharan and
Joyce J. Kaufman Library of cumulative atomic multipole
moments. I. Nucleic acid bases . . . . . 111--126
Paul G. Mezey Group theory of shapes of asymmetric
biomolecules . . . . . . . . . . . . . . 127--132
Gustavo A. Arteca and
Paul G. Mezey A method for the characterization of
molecular conformations . . . . . . . . 133--147
D. Vasilescu and
R. Viani Molecular similarity in aminothiol
radioprotectors: a Randi\vc graph
approach . . . . . . . . . . . . . . . . 149--165
Michael Conrad The water-membrane interface as a
substrate for H$^+$\bondH$^+$ superflow 167--188
Young Shik Kong and
Mu Shik Jhon and
Per-Olov Löwdin Studies on proton transfers in water
clusters and DNA base pairs . . . . . . 189--209
Johannes P. Dijkman and
Roman Osman and
Harel Weinstein Practical considerations in calculations
of the proton transfer in a model active
site of papain . . . . . . . . . . . . . 211--219
R. H. Davies Drug and receptors in molecular biology 221--243
Milan Randi\'c and
Borka Jerman-Bla\vzi\vc and
Dennis H. Rouvray and
Paul G. Seybold and
Stuart C. Grossman The search for active substructures in
structure-activity studies . . . . . . . 245--260
Dan W. Urry Entropic elastomeric force in protein
structure/function . . . . . . . . . . . 261--280
Subhashini Srinivasan and
Masayuki Shibata and
Mihir Roychoudhury and
Robert Rein Multistep modeling of protein structure:
Application towards refinement of
tyr-tRNA synthetase . . . . . . . . . . 281--288
M. Sundaralingam and
Y. C. Sekharudu and
N. Yathindra and
V. Ravichandran Stabilization of alpha helices by ion
pairs . . . . . . . . . . . . . . . . . 289--296
Jerker Porath and
T. William Hutchens Thiophilic adsorption: A new kind of
molecular interaction revealed by
chromatography . . . . . . . . . . . . . 297--315
L. Klasinc and
B. Kova\vc and
A. Sablji\'c and
S. P. McGlynn Photoelectron spectroscopy of
biologically active molecules. 14. Some
analgesic-antipyretic and
anti-inflammatory agents . . . . . . . . 317--324
B. Bogdanov and
S. Nikoli\'c and
A. Sablji\'c and
N. Trinajsti\'c and
S. Carter On the use of the weighted
identification numbers in the QSAR study
of the toxicity of aliphatic ethers . . 325--330
E. Raymond Andrew Human images by nuclear magnetic
resonance . . . . . . . . . . . . . . . 331--339
Kenzi Hori and
Joseph N. Kushick and
Alan Factor and
Harel Weinstein Parameters and mechanisms of calcium
binding to peptides and proteins . . . . 341--345
Sidney W. Fox and
Franz Hefti and
Jukka Hartikka and
Emmanuel Junard and
Alexander T. Przybylski and
Graham Vaughan Pharmacological activities in thermal
proteins: Relationships in molecular
evolution . . . . . . . . . . . . . . . 347--349
Anonymous Introduction . . . . . . . . . . . . . . v--v
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
P. O. Löwdin and
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . 1--1
Anonymous List of participants . . . . . . . . . . 3--11
Magnus Faxen Remarks at the Sanibel Symposium,
Marineland, Florida, March 18, 1987 . . 13--14
L. Fritsche Theory of condensed matter and new
materials . . . . . . . . . . . . . . . 15--29
Steven G. Louie and
Mark S. Hybertsen Theory of quasiparticle energies: Band
gaps and excitation spectra in solids 31--44
R. Padjen and
D. Paquet and
F. Bonnouvrier A quasiparticle calculation of the
dispersion curves of gallium arsenide
based on a full Hartree--Fock
approximation . . . . . . . . . . . . . 45--53
F. Mancini and
M. Marinaro and
Y. Nakano $n$-Point Green's functions in the
Anderson model . . . . . . . . . . . . . 55--64
A. Fazzio Progress in the study of transition
metal impurities in III--V and II--VI
materials . . . . . . . . . . . . . . . 65--72
Ronaldo Mota and
Adalberto Fazzio On the possibility of negative U systems
for transition metals impurities in
semiconductors . . . . . . . . . . . . . 73--78
P. Csavinszky and
A. M. Elabsy Dielectric response to an acceptor ion
in a Ga$_{1 - x}$A1$_x$As/GaAs/Ga$_{1 -
x}$A1$_x$As quantum well . . . . . . . . 79--87
L. V. C. Assali and
J. R. Leite Ground state electronic properties of
Fe--B complex pair in silicon . . . . . 89--97
E. Z. Da Silva and
C. A. Kuhnen The influence of hydrogen in the
magnetism of Pd$_3$Fe . . . . . . . . . 99--103
A. T. Lino and
E. K. Takahashi and
J. R. Leite and
A. C. Ferraz Band structure of silicon by the
self-consistent variational cellular
method . . . . . . . . . . . . . . . . . 105--113
Joseph Delhalle and
Jean-Louis Calais Pathological aspects of restricted
Hartree--Fock band calculations for
metallic chains . . . . . . . . . . . . 115--129
J. W. Mintmire and
C. T. White Brillouin zone treatment in total energy
calculations of Peierls distorted chains 131--136
Akira Imamura and
Yuriko Aoki Perturbational approach to aperiodicity
of polymer systems . . . . . . . . . . . 137--151
C. B. Duke and
A. Paton and
W. R. Salaneck Spectroscopic analysis of the
conformations of polyaniline oligomers 153--162
Yong S. Lee and
Miklos Kertesz The effect of additional fused rings on
the stabilities and the band gaps of
heteroconjugated polymers . . . . . . . 163--170
Jaime Keller and
Eduardo Ludeña Density functional theory formalism . . 171--180
Akitomo Tachibana Density functional rationale of chemical
reaction coordinate . . . . . . . . . . 181--190
Paul G. Mezey Reflection properties of reaction paths
in the reduced nuclear configuration
space . . . . . . . . . . . . . . . . . 191--198
Steven A. Adelman Generalized Langevin theory for
many-body problems in chemical dynamics:
Explicit coordinate motion in molecular
solvents . . . . . . . . . . . . . . . . 199--215
Arvind Kumar Jain and
A. N. Tripathi and
Vedene H. Smith, Jr. and
Ajit J. Thakkar Scattering of fast electrons and X-rays
from CO$_2$ molecules . . . . . . . . . 217--227
Deepak Srivastava and
David A. Micha Collisional time correlation function
approach to the interaction of light
with a polyatomic system . . . . . . . . 229--237
C. D. Stodden and
D. A. Micha Generating wave functions from classical
trajectory calculations: The divergence
of streamlines . . . . . . . . . . . . . 239--244
L. Blum and
M. Quijada and
P. P. Schmidt Kinetics of charge transfer at metal
electrolyte interfaces: From classical
to quantum statistics . . . . . . . . . 245--249
Mitio Inokuti and
Michael A. Dillon and
Mineo Kimura Theory of electron degradation and
yields of initial molecular species
produced by ionizing radiation . . . . . 251--266
Carlos Sosa and
H. Bernhard Schlegel Ab initio calculations on H $+$
C$_2$H$_2$ $\rightarrow$ C$_2$H$_3$
using unrestricted Mòller--Plesset
perturbation theory with spin projection 267--282
Jikang Feng and
Xuehe Zheng and
Michael C. Zerner A theoretical analysis of photoaddition
reactions of hydroxylazoaromatic
compounds and the related thione analogs
with olefins . . . . . . . . . . . . . . 283--295
Steven T. Manson and
John H. Miller Electron ejection cross sections in
electron and ion impact ionization: Ab
initio and semiempirical calculations 297--306
José Carlos Nogueira and
José Eduardo Chaguri Semiempirical relationship for the total
cross section for electron scattering in
atoms and molecules . . . . . . . . . . 307--311
Ilya Rips and
Joshua Jortner Electron transfer in a microscopically
inhomogeneous medium . . . . . . . . . . 313--319
E. Deumens and
Y. Öhrn and
L. Lathouwers A dynamical approach to electron
transfer reactions . . . . . . . . . . . 321--339
Kurt V. Mikkelsen and
Mark A. Ratner Electron transfer reactions dynamically
coupled to a dielectric medium:
Orientational effects and bridge
assistance . . . . . . . . . . . . . . . 341--354
E. E. Mola and
J. L. Vicente Theoretical calculation of the capacity
of an electrode/liquid electrolyte
interface . . . . . . . . . . . . . . . 355--362
R. H. Ritchie and
J. R. Manson Long-range interactions between probes,
particles, and surfaces . . . . . . . . 363--375
R. Lefebvre and
M. Garcia-Sucre Complex perturbation and deperturbation
procedures applied to photofragmentation
cross-section calculations . . . . . . . 377--387
F. A. Gianturco and
G. Delgado-Barrio and
O. Roncero and
P. Villarreal Rotational predissociation dynamics in
weakly bound molecular systems: The
ArN$_2$ and ArO$_2$ examples . . . . . . 389--405
Lawrence L. Lohr Centrifugal distortions in molecules: An
ab initio approach with application to
water . . . . . . . . . . . . . . . . . 407--415
Yasuyuki Ishikawa and
Wilfredo Rodriguez and
S. A. Alexander Solution of the integral Dirac equation
in momentum space . . . . . . . . . . . 417--423
Joseph Delhalle and
Mireille Defranceschi Toward fully numerical evaluation of
momentum space Hartree--Fock wave
functions. Numerical experiments on the
He atom . . . . . . . . . . . . . . . . 425--433
Mark E. Casida and
John E. Harriman and
James L. Anchell The Husimi function for electron
distributions . . . . . . . . . . . . . 435--456
Donald R. Beck and
Ziyong Cai and
George Aspromallis Electron affinities of states of Sc and
Cu . . . . . . . . . . . . . . . . . . . 457--468
J. V. Ortiz Applying electron propagator theory to
electron affinities . . . . . . . . . . 469--473
Jan Geertsen and
Jens Oddershede and
Gustavo E. Scuseria Calculation of spectra and spin--spin
coupling constants using a
coupled--cluster polarization propagator
method . . . . . . . . . . . . . . . . . 475--485
Hideo Sekino and
Rodney J. Bartlett Coupled-cluster evaluation of
geometrical derivatives of properties
using nonrelaxed orbitals . . . . . . . 487--493
Gustavo E. Scuseria and
Andrew C. Scheiner and
Julia E. Rice and
Timothy J. Lee and
Henry F. Schaefer III Analytic evaluation of energy gradients
for the single and double excitation
coupled cluster (CCSD) wave function: A
comparison with configuration
interaction (CCSD, CISDT, and CISDTQ)
results for the harmonic vibrational
frequencies, infrared intensities,
dipole moment, and inversion barrier of
ammonia . . . . . . . . . . . . . . . . 495--501
Rodney L. Williamson and
Michael B. Hall Geometry optimization of organometallic
complexes: A study of basis sets . . . . 503--512
Annette Guldberg and
Sten Rettrup and
Gian Luigi Bendazzoli and
Paolo Palmieri A new symmetric group program for direct
configuration interaction studies of
molecules . . . . . . . . . . . . . . . 513--521
Yasuyuki Ishikawa and
H. M. Quiney On the use of an extended nucleus in
Dirac--Fock Gaussian basis set
calculations . . . . . . . . . . . . . . 523--532
R. Pauncz and
B. Kirtman and
W. E. Palke Studies in the paired orbital method. I 533--538
Patricia A. Kilzer and
Henry A. Kurtz Excited state properties utilizing
effective core potentials . . . . . . . 539--545
Peter Deák and
Lawrence C. Snyder A possible solution to the rotational
invariance and silicon parameter problem
in the MNDO approximation . . . . . . . 547--554
Mario A. Natiello and
Erkki J. Braändas and
Alejandro R. Engelmann Some comments on the alteration of the
Coulomb bound states by a barrier
perturbation . . . . . . . . . . . . . . 555--562
J. Cioslowski A study of the connected moments
expansions for the correlation energy
via an exactly soluble problem . . . . . 563--567
Tokio Yamabe and
Yoshihiro Asai Effect of vibronic coupling on the long
range intermolecular interaction . . . . 569--572
Uzi Landman and
R. N. Barnett and
C. L. Cleveland and
Dafna Scharf and
Joshua Jortner Electron localization in clusters . . . 573--587
K. Kova\vcevi\'c and
A. Graovac and
D. Babi\'c On the hybridization in some Archimedean
carbon clusters . . . . . . . . . . . . 589--593
Florian Müller-Plathe and
Geerd H. F. Diercksen Properties of the BCl molecule studied
by fourth-order many-body perturbation
theory . . . . . . . . . . . . . . . . . 595--602
Richard E. Brown and
G. David Mendenhall and
Rodney J. Bartlett Ab initio studies of hyponitrous acid 603--612
Andrzej Jaworski and
Willis B. Person and
Ludwik Adamowicz and
Rodney J. Bartlett Study of the conformation of the
dilithioacetylene molecule . . . . . . . 613--621
Joyce J. Kaufman and
P. C. Hariharan and
Phillip B. Keegstra Ab initio MRD--CI calculations for the
propagation step of cationic
polymerization of oxetanes based on
localized orbitals . . . . . . . . . . . 623--643
W. A. Sokalski and
P. C. Hariharan and
Joyce J. Kaufman Comparison of ab initio MODPOT
interaction energy components against
large basis set MBPT(4) calculations for
nitromethane dimer . . . . . . . . . . . 645--660
Minoru Saito and
Hiroshi Kashiwagi Ab initio MO study of Fe out-of-plane
displacement and Fe-ligand vibration in
five-coordinate Fe-porphyrin . . . . . . 661--668
William H. Fink Basis sets and restricted Hartree--Fock
instabilities in thiocarbonyls . . . . . 669--676
A. Largo-Cabrerizo and
C. Urdaneta and
G. C. Lie and
E. Clementi The Hylleraas--CI integrals in
molecular, calculations. II. Three-and
four-electron integrals and tests for
two-electron many-center integrals . . . 677--692
H. W. Jones and
B. Bussery and
C. A. Weatherford An ``$E$ matrix'' for the Löwdin $\alpha$
function, expanded in a Taylor series:
an analytic treatment of molecular
charge density near the origin . . . . . 693--698
David R. Masson Schrödinger's equation and continued
fractions . . . . . . . . . . . . . . . 699--712
F. A. Matsen The freeon unitary group procedure and
the structure of matter . . . . . . . . 713--728
A. Palma and
L. Sandoval and
J. Morales Closed formulas for one- and two-center
harmonic oscillator integrals . . . . . 729--735
T. Cvita\vs and
I. Novak and
L. Klasinc Photoelectron spectra of some compounds
containing the trifluoromethyl group . . 737--742
J. M. Yuan and
Yan Gu Transition to global stochasticity in a
driven Morse oscillator . . . . . . . . 743--748
Juraj Kumi\vcák and
Erkki Brändas Approach to equilibrium and Lyapunov
converters . . . . . . . . . . . . . . . 749--750
Edward R. Vrscay Rayleigh--Schrödinger perturbation
expansions for a hydrogen atom in a
polynomial perturbation . . . . . . . . 751--751
Renato R. Contreras and
Arie Aizman and
Demian Morales and
Maria E. Llanos Quantum chemical calculations on ion
pairs. II. Structure of haloacetic acids
in aqueous solution . . . . . . . . . . 753--754
Daniel Bessis and
Carlos R. Handy and
T. Morley An exact projection method for the
lowest eigenstate of singular
multidimensional Schrödinger equations 755--755
Ji\vrí \vCí\vzek and
Francine Vinette and
Edward R. Vrscay Renormalized inner projection, symbolic
computation, and Löwdin rational
approximants in explicit form . . . . . 757--758
Sylvio Canuto and
Geerd H. F. Diercksen Many-body studies of the structure and
spectra of CO$_3$ . . . . . . . . . . . 759--760
J. W. Mintmire Preliminary report on a local-density
functional study of polysilane chains 761--762
Józef S. Kwiatkowski and
Willis B. Person and
Krystyna Szczepaniak and
Marian Szcze\'sniak Experimental and theoretical studies of
the stabilities and infrared spectra of
the cytosine tautomers . . . . . . . . . 763--764
Willis B. Person and
Krystyna Szczepaniak and
Marian Szczesniak and
Jozef S. Kwiatkowski and
Luis Hernandez Experimental and theoretical studies of
tautomers of nucleic acid bases . . . . 765--766
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Pál Császár and
László Harsányi and
James E. Boggs Vibrational frequencies and assignments
for some isotopomers of urcail using a
scaled ab initio force field . . . . . . 1--17
Charles A. Weatherford An analytic method for three-center
nuclear attraction integrals: a
generalization of the Gegenbauer
addition theorem . . . . . . . . . . . . 19--26
Ajit Banerjee Discrete spatial symmetries: Redundant
coordinates and search for stationary
points in reduced spaces . . . . . . . . 27--40
Julia Parra-Mouchet and
Renato R. Contreras and
Arie Aizman Self-consistent reaction field
calculations on the proton transfer in
ammonia-formic acid systems as a model
for hydrogen bonding in amino acids in
solution . . . . . . . . . . . . . . . . 41--52
Mark E. Casida Use of invariants in bounding 2-fermion
reduced density matrix eigenvalues . . . 53--60
F. Bayard and
C. Decoret and
J. Royer and
Y. G. Smeyers and
J. J. Randez Study of a possible reaction pathway in
the polymorphic transformation of
diacetamide . . . . . . . . . . . . . . 61--68
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
A. M. Sapse and
Duli C. Jain The complexes of phenyl acetylene with
HF, H$_2$O, and NH$_3$: An ab initio
study . . . . . . . . . . . . . . . . . 69--76
A. González-Lafont and
J. M. Lluch and
A. Oliva and
J. Bertrán Analytical potential from ab initio
calculations for the Fe$^+$--H$_2$O and
Fe$^0$-H$_2$O systems . . . . . . . . . 77--85
P. M. Boerrigter and
G. Te Velde and
J. E. Baerends Three-dimensional numerical integration
for electronic structure calculations 87--113
B. D. El-Issa and
M. A. Makhyoun and
B. A. Salsa' Excited state electron density
differentials: a new technique for
studying HOMO /LUMO excitations . . . . 115--125
M. Eisenstein SCF Deformation densities and
electrostatic potentials of purines and
pyrimidines . . . . . . . . . . . . . . 127--158
Roman Bo\vca Inclusion of relativistic effects into
ZDO methods. II. Solavation of metal
complexes . . . . . . . . . . . . . . . 159--167
Anonymous Announcement . . . . . . . . . . . . . . 169--169
C. M. Vekantchalam and
D. W. Urry Erratum . . . . . . . . . . . . . . . . 171--171
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
George S. Handler The energy of the homogeneous electron
gas to second order . . . . . . . . . . 173--175
John D. Head and
Brain Weiner and
Michael C. Zerner A survey of optimization procedures for
stable structures and transition states 177--186
Fulvia M. L. G. Stamato and
O. Tapia Ab initio studies on the catalytic
mechanism of ester hydroloysis by serine
proteases . . . . . . . . . . . . . . . 187--194
B. D. El-Issa and
A. Katrib and
R. Ghodsian and
B. A. Salsa' and
S. H. Addassi A comparative study of the bonding in
different halides of iridium . . . . . . 195--216
K.-F. Berggren Quantum phenomena in small semiconductor
structures and devices . . . . . . . . . 217--245
A. Go\l\kebiewski and
E. Broclawik and
M. Witko New concepts in bonded functions theory
II. Canonical set of high internal
symmetry . . . . . . . . . . . . . . . . 247--262
Mario A. Natiello Book Review: \booktitleIntermediate
physical chemistry: Stationary
properties of chemical systems. By
Joseph B. Dence and J. Diestler, John
Wiley & Sons, New York, 1987 . . . . . . 263--263
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
P. Csavinszky Comparison of the Perdew--Wang exchange
with the Dirac exchange . . . . . . . . 265--269
Harrell Sellers Variational energy derivatives and
perturbation theory . . . . . . . . . . 271--277
A. Macías and
F. Martín and
A. Riera and
M. Yáañez A practical solution to the ``unknown
normalization'' problem . . . . . . . . 279--300
N. H. March and
J. Cizek Dimensionality dependence of total
energy of closed shells in a bare
Coulomb field for large atomic number 301--304
David F. V. Lewis Molecular orbital calculations on
tumor-inhibitory nitrosoureas: QSARs . . 305--321
A. Largo-Cabrerizo and
J. Largo-Cabrerizo Correlation effects at a local level and
CI partitions: 2$^3$ S State of helium 323--326
V. V. Krasnogolovets and
N. A. Protsenko and
P. M. Tomchuk and
V. S. Guriev The mechanism of bacteriorhodopsin
functioning. I. The light-induced proton
throw-over by retinal . . . . . . . . . 327--347
V. V. Krasnogolovets and
N. A. Protsenko and
P. M. Tomchuk The mechanism of bacteriorhodopsin
functioning. II. Ejection and injection
of proton . . . . . . . . . . . . . . . 349--367
Anonymous Announcement . . . . . . . . . . . . . . 369--369
Anonymous Announcement . . . . . . . . . . . . . . 371--371
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
John M. Cullen and
Michael C. Zerner An examination of
perturbation--variational theory and
scaling at fifth order . . . . . . . . . 373--394
Eneida G. Lima and
Sylvio Canuto A comparison of different many-body
perturbation theory calculations of the
ground state of SiS . . . . . . . . . . 395--401
Ivan Huba\vc and
Michal Svr\vcek The quasiparticle concept in
vibrational--electronic problems in
molecules. I. Partitioning of the
vibrational--electronic Hamiltonian . . 403--443
J. Meyer Construction of linearly independent
relativistic symmetry orbitals for
finite double-point groups including
time reversal symmetry . . . . . . . . . 445--465
Marten J. Ten Hoor The Hartree--Fock ground state of atomic
two-electron systems and the
Wilson--Silverstone $1s$ orbital . . . . 467--475
Anonymous Announcement . . . . . . . . . . . . . . 477--477
Anonymous Announcement . . . . . . . . . . . . . . 479--479
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Tiong-Koon Lim On the resolution of a double
determinant . . . . . . . . . . . . . . 483--489
Julio Marañón Path integral formulation of Roothaan's
equations . . . . . . . . . . . . . . . 491--496
J. M. Cullen Fifth-order constant denominator
perturbation therory within a localized
bond model: Contributions from single
and double excitations . . . . . . . . . 497--527
Bogang Tian and
Guozhen Wu EHMO Calculations for a pyridine
molecule adsorbed on a Ag adatom:
Implications for surface enhanced Raman
spectroscopy . . . . . . . . . . . . . . 529--542
Yuri Yu. Dmitriev and
Olga V. Solnyshkina Adiabatic perturbation theory for the
degenerate case. III. Adiabatic
formalism by Gell-Mann and low with an
arbitrary switching function . . . . . . 543--553
José R. Mohallem and
Milan Trsic Considerations on Gaussian expanded
generator coordinate wave functions . . 555--561
Marten J. Ten Hoor Hall transformation of $\exp(-r)$:
Correction of the results . . . . . . . 563--566
Hiroaki Iwaki and
Takeshi Noro and
Kimio Ohno Ab-initio calculation of resonance
states of H$_2$O . . . . . . . . . . . . 567--576
Jean-Louis Calais Book Review: \booktitleMolecular
magnetism. By A. Hinchliffe and R. W.
Mum, John Wiley & Sons, Chichester, 1985 577--577
O. Tapia Book Review: \booktitleTheoretical
chemistry of biological systems. Edited
by G. Náray-Szabó, Elsevier, Amsterdam,
1986 . . . . . . . . . . . . . . . . . . 579--579
Anonymous Preliminary Announcement . . . . . . . . 581--581
Michael Conrad Erratum . . . . . . . . . . . . . . . . 583--584
R. H. Ritchie and
J. R. Manson Erratum . . . . . . . . . . . . . . . . 585--585
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
E. Proinov and
N. Neshey and
A. Andreev The concept of the topological atom
within the MO--LCAO approach. II. On the
nature of the nephelauxetic effect . . . 1--8
X. Q. Jiang and
B. Y. Jin and
Z. H. Zeng and
C. C. Sun and
A. J. Coleman The sequential product of geminals and
the ground states of some atoms . . . . 9--14
B. Y. Jin and
X. Q. Jiang and
Z. H. Zeng and
C. C. Sun and
A. J. Coleman A sequential product of geminals and its
applications . . . . . . . . . . . . . . 15--23
Roy McWeeny A spin-free form of valence bond theory 25--36
Ravindra Tewari Theoretical studies on conformational
preferences of model modified nucleic
acid base N$^6$-(N-alanylcarbonyl)
adenine . . . . . . . . . . . . . . . . 37--46
Rafael Ramírez and
Michael C. Böhm A Crystal Orbital approach for two- and
three-dimensional solids on the basis of
CNDO /INDO Hamiltonians. Basis equations 47--71
Rafael Ramírez and
Michael C. Böhm The two-dimensional band structure of
(polyphthalocyaninato)Ni(II) . . . . . . 73--84
J. G. R. Tostes and
C. A. Taft and
M. N. Ramos and
W. A. Lester, Jr. Role of polarization functions on the
bridge hydrogen atom in HCN$\cdot$HCN 85--86
Mark Ratner Book Review: \booktitleSolid state
chemistry---techniques. By A. K.
Cheetham and P. Day, Editors, Clarendon,
Oxford, 1987 . . . . . . . . . . . . . . 87--87
Kazuhiro Ishida Erratum . . . . . . . . . . . . . . . . 89--90
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Rosa L. Lopez De Compadre and
Alan J. Shusterman and
Corwin Hansch The role of hydrophobicity in the Ames
test. The correlation of the
mutagenicity of nitropolycyclic
hydrocarbons with partition coefficients
and molecular orbital indices . . . . . 91--101
Toshikatsu Koga and
Ajit J. Thakkar Linear integrability of wave functions 103--106
D. Purdela A regular periodic table of the elements
and its quantum mechanical requirement 107--119
J. Fernández Rico and
R. Lóapez and
G. Ramíarez Simplified expansion of Slater orbitals
about displaced centers . . . . . . . . 121--131
Ravindra Tewari Conformational preferences of modified
nucleic acid bases
N$^6$-($\Delta^2$-isopentenyl) adenine
and
2-methylthio-N$^6$-($\Delta^2$-isopentenyl) adenine by the quantum chemical PCILO calculations 133--142
S. Besnainou Nonlinear dynamics of a model hydrogen
bond . . . . . . . . . . . . . . . . . . 143--160
P. Pernot and
O. Atabek and
J. A. Beswick and
B. Levy Reduced-diabatic vibrational close
coupled treatment of molecular
dissociation dynamics . . . . . . . . . 161--184
George Maroulis Control over theoretical descriptions of
atoms and molecules. An information
theoretic approach to the automatic
classification and systematic
improvement of approximate wave
functions . . . . . . . . . . . . . . . 185--190
Anonymous Announcement . . . . . . . . . . . . . . 191--192
Anonymous Second announcement . . . . . . . . . . 193--193
Kazuhiro Ishida Spin and charge densities from
Hiller--Sucher--Feinberg identities.
Test calculations for He, B, C, N, O,
and F atoms and H$_2$O, N$_2$, and
CH$_3$ molecules . . . . . . . . . . . . 195--197
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Keerthi Jayasuriya and
Sury Iyer A computational analysis of
ortho-lithiation in aromatic systems . . 199--206
Ann M. Richard and
James R. Rabinowitz Further evaluation and development of
charge similarity indices for choosing
molecular analogues . . . . . . . . . . 207--216
J. Cioslowski The generalized Padé approximants and
chemical graph theory . . . . . . . . . 217--224
J. Cioslowski and
D. Bessis Extrapolation of the total energy of
polymers to the bulk limit using
generalized Padé approximants . . . . . . 225--229
N. A. Baykara and
M. Demiralp Eigenlevel calculations for screened
Coulomb potential systems via an
integration-free algorithm: Space
pruning technique . . . . . . . . . . . 231--245
A. Holas and
H. Dzia\lak and
S. Olszewski Interaction energy in small $N$-particle
systems and the permutation group . . . 247--266
L. Fernandez Pacios and
P. Gomez Calzada Core/valence partition and relativistic
effects in effective potentials for
transition metals . . . . . . . . . . . 267--277
K. Jankowski and
P. Malinowski and
A. Soko\lowski Intershell $nl4f$ electron correlation
effects . . . . . . . . . . . . . . . . 279--288
L. J. Holleboom and
J. G. Snijders and
E. J. Baerends Natural energy orbitals and the
one-particle Green's function . . . . . 289--300
George G. Hall C. A. Coulson and the surface energy of
metals: a further comment . . . . . . . 301--304
Anonymous Announcement . . . . . . . . . . . . . . 305--305
Eugene S. Kryachko and
Ivan Zh. Petkov and
Mario V. Stoitsov Method of local-scaling transformations
and density functional theory in quantum
chemistry. III. The energy density
functional: Spin-restricted approach . . 307--307
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Akitomo Tachibana Shape wave in density functional theory 309--323
Zhongxiang Zhou Graph theory of molecular orbitals
beyond tight-binding approximation . . . 325--332
T. P. \vZivkovi\'c Particle-hole symmetry and complementary
quantum systems . . . . . . . . . . . . 333--359
N. N. Tyutyulkov and
C. I. Ivanov and
I. Schopov and
O. E. Polansky and
G. Olbrich Structure and properties of nonclassical
polymers. VII. Polymers with heteroatoms 361--373
Federico Moscardó and
Ramón Andarias and
Emilio San-Fabián Estimation of minima in $^1$A$_1$ states
of the ozone molecule . . . . . . . . . 375--383
Roman Bo\vca Inclusion of relativistic effects into
ZDO methods. III. A. Quasi-relativistic
INDO/1 version . . . . . . . . . . . . . 385--399
Joel Tellinghuisen Numerical comparison of the Cooley and
Kobeissi methods for solving the
one-dimensional Schrödinger equation . . 401--406
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Katsufumi Hashimoto and
Ji\vrí \vCí\vzek and
Josef Paldus Convergence radii of the perturbation
expansions for the ground-state energies
of finite Hubbard models . . . . . . . . 407--415
J. Cioslowski Total $\pi$-electron energy in the
``variable $\beta$'' Hückel method . . . 417--421
Jóazef Lipi\'nski Modified all-valence INDO/spd method for
ground and excited state properties of
isolated molecules and molecular
complexes . . . . . . . . . . . . . . . 423--435
S. Roszak and
W. A. Sokalski Effects of contraction and reduction of
basis set size on the He$_2$ interaction
energy components . . . . . . . . . . . 437--444
K. V. Dinesha and
S. Rettrup and
C. R. Sarma An indexing scheme for spin-free
configurations of electrons . . . . . . 445--455
T. A. Holme and
R. D. Levine An algebraic Hamiltonian for electronic
and nuclear degrees of freedom based on
the vector model . . . . . . . . . . . . 457--470
Andrey Volosov Optical activity of small peptide chains
with right-handed $\alpha$-helix
structure . . . . . . . . . . . . . . . 471--481
P. Froelich Book Review: \booktitleAdvances in
chemical reaction dynamics. Edited by P.
M. Rentzepis and Ch. Capellos, NATO ASI
Series C, Vol. 184, Reidel, Dordrecht,
1986 . . . . . . . . . . . . . . . . . . 483--483
P. Froelich Book Review: \booktitleStructure and
dynamics of molecular systems II. Edited
by R. Daudel, J. P. Korb, J. P.
Lemaistre, and J. Maruani, Reidel,
Dordrecht, 1986 . . . . . . . . . . . . 485--486
Hans Ågren Book Review: \booktitleRelativistic
theory of atoms and molecules. A
Bibliography 1916--1985. By P. Pyykkö,
Lecture Notes in Chemistry, Vol. 41,
Edited by G. Berthier, et al.,
Springer-Verlag, Berlin, 1986 . . . . . 487--487
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmiii
Kaoru Toyoda Structure of consistent ground state:
Re---derivation of RPA vacuum and
inclusion of higher RPA effects . . . . 489--503
Serafin Fraga A measure of the error in wave functions 505--507
Libero J. Bartolotti and
Robert G. Parr and
Yoram Tal Thomas--Fermi theory from a perturbative
treatment of the hydrogenic limit energy
density functional: a possible link to
local density functional theory . . . . 509--515
Gustavo A. Arteca and
Paul G. Mezey Molecular conformations and molecular
shape: a discrete characterization of
continua of van der Waals surfaces . . . 517--526
Xiangshan Ni and
Xiufan Shi and
Lunjiang Ling An interaction potential between an
alanine zwitterion and a water molecule
based on ab initio calculations . . . . 527--533
L. Meissner and
K. Jankowski and
J. Wasilewski A coupled-cluster method for
quasidegenerate states . . . . . . . . . 535--557
Christian Zuhrt and
Danuta Jeziorek and
Bronislav \.Zurawski Theoretical investigation of the Na$^+$
+ H$_2$ system. III. Trajectory
calculations of vibrationally inelastic
collision processes . . . . . . . . . . 559--569
Rafael Ramirez and
Michael C. Böhm The use of symmetry in reciprocal space
integrations. Asymmetric units and
weighting factors for numerical
integration procedures in any crystal
symmetry . . . . . . . . . . . . . . . . 571--594
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Sven Larsson and
Anders Broo and
Bruno Källebring and
Andrey Volosov Long distance electron transfer . . . . 1--22
S. F. Sneddon and
C. L. Brooks III The influence of geometrical
fluctuations on electron tunneling
barriers in proteins . . . . . . . . . . 23--32
Gustavo A. Arteca and
Paul G. Mezey Shape description of conformationally
flexible molecules: Application to
two-dimensional conformational problems 33--54
Gilda Loew and
Jack Collins and
Philip Payne and
Amrit K. Judd and
Kevin H. Wacknow Energy-Conformational studies of
$\beta$-endorphins: Identification of
plausible folded conformers . . . . . . 55--66
A. J. Wilkinson and
C. M. Warwick and
R. H. Davies Electrostatic interactions and
conformation of some thromboxane
antagonists . . . . . . . . . . . . . . 67--84
Nigel G. J. Richards Electrostatics and molecular recognition 85--93
Gita Subba Rao and
J. S. Bajaj Conformational basis of the
receptor-binding potency of normal and
mutant insulin molecules with relevance
to the pathophysiology of noninsulin
dependent diabetes mellitus (NIDDM) . . 95--101
Alexander A. Rashin Continuum electrostatics and hydration
phenomena . . . . . . . . . . . . . . . 103--118
Janet E. Del Bene An ab initio molecular orbital study of
hydrogen bonding and ion-molecule
association in model systems for DNA
bases . . . . . . . . . . . . . . . . . 119--135
Steve Scheiner and
T. Das Effects of external ions upon proton
transfer reactions: H-bonded systems
containing HCOOH . . . . . . . . . . . . 137--147
Thierry Boulanger and
Daniel P. Vercauteren and
François Durant and
Jean-Marie André 3- and 5-Isoxazolol zwitterions: A model
of interaction with the GABA-A receptor
relating to agonism and antagonism . . . 149--165
V. Kothekar and
Mrigank and
A. Kotwal and
B. Chandrashekhar On the possible mode of regulation of
DNA transcription by steroid hormones:
Glucocorticoids . . . . . . . . . . . . 167--178
Fumio Hirata and
Paul Redfern and
Ronald M. Levy Viewing the born model for ion hydration
through a microscope . . . . . . . . . . 179--190
R. Paul and
O. G. Fritz and
R. Chatterjee Theoretical interpretation of the
anomalous behavior of some
macromolecules . . . . . . . . . . . . . 191--199
Milan Randi\'c On characterization of three-dimensional
structures . . . . . . . . . . . . . . . 201--208
Matthew R. Pincus The chain build-up procedure in
computing the structures of biologically
active polypeptides and proteins . . . . 209--220
Charles L. Brooks III Thermodynamic calculations on biological
molecules . . . . . . . . . . . . . . . 221--234
Dan W. Urry Free energy (chemomechanical)
transduction in elastomeric polypeptides
by chemical potential modulation of an
inverse temperature transition . . . . . 235--245
Paul W. Chun Approximation of the Planck--Benzinger
thermal work function in protein
refolding in ribonuclease systems . . . 247--258
L. Klasinc and
I. Novak and
A. Sablji\'c and
S. P. McGlynn Photoelectron spectroscopy of
biologically active molecules. XVI.
Benzophenone derivatives . . . . . . . . 259--266
Milan Randi\'c and
Aleksandar Sablji\'c and
Sonja Nikoli\'c and
Nenad Trinajsti\'c A rational selection of
graph-theoretical indices in the QSAR 267--285
Michael Conrad Quantum mechanics and molecular
computing: Mutual implications . . . . . 287--301
P. O. Löwdin and
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . v--v
Anonymous List of Participants . . . . . . . . . . vii--xxvii
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
János Pipek and
Paul G. Mezey Dependence of MO shapes on a continuous
measure of delocalization . . . . . . . 1--13
A. Ferreira Da Silva On the impurity states in doped
semiconductors via the alternant
molecular orbital method . . . . . . . . 15--20
P. S. Guimarães and
A. Ferreira Da Silva Interacting donors in the optical
absorption of semiconductors . . . . . . 21--24
P. Csavinszky and
A. M. Elabsy Effect of the nonparabolicity of the
GaAs conduction band on the binding
energy of off-center hydrogenic donors
in a Ga$_{1 - x}$Al$_x$As/GaAs/Ga$_{1 -
x}$Al$_x$As quantum well . . . . . . . . 25--31
Barbara Szpunar and
Vedene H. Smith, Jr. Itinerant magnetism in high T$_c$
superconductors: YBa$_2$Cu$_3$ oxides
and related structures . . . . . . . . . 33--42
Robert C. Morrison Density and density matrix from
optimized linearly independent product
basis functions for Be . . . . . . . . . 43--49
Luke A. Burke and
Karsten Krogh-Jespersen The nonplanarity of $n$-doped polyenes
and of carbanions with alkali metal
counterions . . . . . . . . . . . . . . 51--57
A. Savin A combined density functional and
configuration interaction method . . . . 59--69
José L. Gázquez and
Alberto Vela A new approach to second order
corrections based on density functional
theory . . . . . . . . . . . . . . . . . 71--76
R. S. Jones and
J. W. Mintmire and
B. I. Dunlap Geometry optimization using
local-density functional methods:
Numerical aspects . . . . . . . . . . . 77--84
David A. Dixon and
Anthony J. Arduengo III Solvent stabilization of the edge
inversion transition state in
tetrahedral molecules . . . . . . . . . 85--98
Thomas H. Walnut Properties of electronic current induced
by nuclear motion: Interaction with
radiation . . . . . . . . . . . . . . . 99--116
Jerzy Leszczynski and
Floyd Wiseman and
Michael C. Zerner Toward an ionic mechanism of soot
particle formation: Reactions between
acetylene and tautomeric forms of the
C$_3$H$_3^+$ ions . . . . . . . . . . . 117--125
Milan Randi\'c and
Larhee L. Henderson and
Roland Stout and
Nenad Trinajsti\'c Conjugation and aromaticity of
macrocyclic systems . . . . . . . . . . 127--141
Oktay Sinano\uglu Topological electronic rules for
polycyclic hydrocarbons --- quantum
chemical deductions directly from
structural formulas . . . . . . . . . . 143--147
Ron Shepard and
Isaiah Shavitt and
Russell M. Pitzer and
Donald C. Comeau and
Melanie Pepper and
Hans Lischka and
Peter G. Szalay and
Reinhart Ahlrichs and
Franklin B. Brown and
Jian-Guo Zhao A progress report on the status of the
COLUMBUS MRCI program system . . . . . . 149--165
Man Chai Chang Vibrational studies of HCN and DCN in
matrix . . . . . . . . . . . . . . . . . 167--171
Liangyou Fan and
Louis Versluis and
Tom Ziegler and
Evert Jan Baerends and
Walter Ravenek Calculation of harmonic frequencies and
harmonic force fields by the
Hartree--Fock--Slater method . . . . . . 173--181
Paul G. Jasien and
Ron Shepard A general polyatomic potential energy
surface fitting method . . . . . . . . . 183--198
Eneida G. Lima and
Sylvio Canuto Correlated calculations of the electron
affinity of HC$_2$ . . . . . . . . . . . 199--205
Kim F. Ferris and
Paul Friedman and
Donald M. Friedrich Electronic structure of the
phosphonitrilic trimer --- role of $d$
orbitals in chemical bonding . . . . . . 207--218
C. Woodward and
R. Benedek and
B. I. Min Electronic structure of Zintl phase
compounds by nonlinear optimization . . 219--223
Tadeusz Pluta and
Rodney J. Bartlett and
Ludwik Adamowicz Numerical Hartree--Fock characterization
of metastable states of the He anion . . 225--230
D. D. Shillady and
P. Jena and
B. K. Rao and
M. R. Press Theoretical study of the geometry of
Mn$_5$ . . . . . . . . . . . . . . . . . 231--236
Richard L. Martin and
Paul W. Saxe Ab initio electronic structure theory
for a cluster model of La$_{2 -
x}$Sr$_x$CuO$_4$ . . . . . . . . . . . . 237--244
John D. Westbrook and
Karsten Krogh-Jespersen Ab initio all-electron and effective
core potential calculations on CuCl . . 245--255
Brett I. Dunlap Do the new cluster sources also produce
isomers? . . . . . . . . . . . . . . . . 257--264
Max Seel Atomic clusters and cluster models in
solid state physics . . . . . . . . . . 265--274
N. Rösch and
P. Sandl and
A. Görling and
P. Knappe Toward a chemisorption cluster model
using the LCGTO--X$_\alpha$ method:
Application to Ni(100)/Na . . . . . . . 275--285
B. K. Rao and
P. Jena Electron localization in anionic and
cationic clusters . . . . . . . . . . . 287--296
R. Broer and
G. Aissing and
W. C. Nieuwpoort Titanium in large silicon clusters . . . 297--308
Joseph W. Lauher What is wrong with a square metal
cluster? . . . . . . . . . . . . . . . . 309--317
K. Balasubramanian and
Xiaoyu Liu Spectra and characteristic polynomials
of polyhedral clusters . . . . . . . . . 319--328
Alberto Vela and
Marcelo Galván and
José Luis Gázquez On the oscillatory behavior of the
chemical potential of neutral atoms . . 329--335
Per-Olov Löwdin On some thermodynamical inequalities . . 337--342
Ju Guan-Zhi and
Ma Wan-Yong and
Deng Cong-Hao and
Kurt Christoffel Theoretical kinetic and thermodynamic
study on the disilene-silylsilylene
isomerization . . . . . . . . . . . . . 343--347
Roman F. Nalewajski and
Jacek Korchowiec and
Zhongxiang Zhou Molecular hardness and softness
parameters and their use in chemistry 349--366
M. A. El-Sayed On the molecular mechanisms of solar
energy storage during the photocycle of
the other photosynthetic system in
nature, bacteriorhodopsin . . . . . . . 367--375
J. A. Pople and
M. Head-Gordon and
Krishnan Raghavachari Corrections to correlations energies
beyond fourth order Möller--Plesset (MP4)
perturbation theory. Contributions of
single, double, and triple substitutions 377--382
Stanislaw A. Kucharski and
Rodney J. Bartlett Multireference many-body perturbation
theory . . . . . . . . . . . . . . . . . 383--405
Brian Weiner The Lie algebraic structure of the set
of one-particle fermion operators . . . 407--424
Reinaldo Baretty and
Carmelo Garcia Modified Breit--Pauli Hamiltonian
suitable for variational calculations 425--430
J. V. Ortiz Partial fourth order electron propagator
theory . . . . . . . . . . . . . . . . . 431--436
John Avery and
Peter Sommer-Larsen Iteration of the many-particle
Schrödinger equation in momentum space 437--444
Wilfredo Rodríguez and
Yasuyuki Ishikawa Fully numerical solutions of the
Hartree--Fock equation in momentum
space: A numerical study of the He atom
and H ion . . . . . . . . . . . . . . . 445--456
Yasuyuki Ishikawa and
Hideo Sekino On the use of Gaussian-type functions in
Dirac--Fock basis set expansion
calculations . . . . . . . . . . . . . . 457--463
K. Balasubramanian Relativistic CASSCF/CI calculations:
Applications to transition metal
dihydrides . . . . . . . . . . . . . . . 465--476
E. Norby Svendsen A variational method for calculation of
dynamic third-order susceptibilities . . 477--480
J. Broeckhove and
L. Lathouwers and
G. Vanderheyden Generator coordinate approximation to
nuclear electronic coupling . . . . . . 481--490
Jan Geertsen An approximate coupled cluster doubles
polarization propagator approximation 491--495
H. W. Jones and
B. Etemadi and
C. A. Weatherford Analytical evaluation of the
electrostatic potential for diatomic
molecules . . . . . . . . . . . . . . . 497--502
A. Palma and
L. Sandoval The nonabelian two-dimensional algebra
and the Franck--Condon integral . . . . 503--505
Robert A. Donnelly and
Jack W. Rogers, Jr. A discrete search technique for global
optimization . . . . . . . . . . . . . . 507--513
Everett G. Larson and
Kenneth G. Richards and
Darlene E. Tolman Some geometrical algorithms for
generation of field lines of a vector
field --- designed for high accuracy
with calculations at only a few field
points . . . . . . . . . . . . . . . . . 515--535
J. \vCí\vzek and
F. Vinette Symbolic computation in quantum
mechanics. Several simple examples . . . 537--548
W. Daniel Edwards Complex solutions to simple molecular
orbital problems . . . . . . . . . . . . 549--556
Michael J. S. Dewar Use of quantum mechanical models in
studies of reaction mechanisms . . . . . 557--566
Leo Radom and
Peter M. W. Gill and
Ming Wah Wong Simple models for describing the
fragmentation behavior of multiply
charged cations . . . . . . . . . . . . 567--573
S. D. Kahn and
C. F. Pau and
W. J. Hehre Models for chemical reactivity: Mapping
of intermolecular potentials onto
electron density surfaces . . . . . . . 575--591
George D. Purvis III and
James W. King Proton transfer and triol formation in
the simulation of GABA solvation . . . . 593--600
Paul Sharpe and
Charles S. Christ and
John R. Eyler and
David E. Richardson Electron-Transfer reactions of
organometallic and coordination
compounds in the absence of solvent:
Experimental results and theoretical
approaches . . . . . . . . . . . . . . . 601--610
Jules W. Moskowitz and
K. E. Schmidt and
S. R. Wilson and
W. Cui The application of simulated annealing
to problems of molecular mechanics . . . 611--617
Szczepan Roszak and
Phillip B. Keegstra and
P. C. Hariharan and
Joyce J. Kaufman Ab-initio MRD-CI calculations for
breaking a chemical bond in a molecule
in a crystal or other solid environment
I. H$_3$C\bondNO$_2$ decomposition in
nitromethane . . . . . . . . . . . . . . 619--653
N. H. March Spatial correlation of electrons in
metals . . . . . . . . . . . . . . . . . 655--664
J. M. Andre and
J. Delhalle and
J. G. Fripiat and
G. Hennico and
L. Piela Calculations of molecular
polarizabilities from
electric-field-variant atomic orbitals:
An analysis of the problem and its
application to the hydrogen molecule and
to the alkane series . . . . . . . . . . 665--678
G. J. M. Janssen and
W. C. Nieuwpoort On the ab-initio calculation of $d$-$d$
spectra in transition metal compounds:
The importance of relaxed charge
transfer states . . . . . . . . . . . . 679--696
Colin Thomson and
Derek Higgins Electrostatic potential maps of flavone
acetic acids: A new class of antitumor
drugs . . . . . . . . . . . . . . . . . 697--705
Kurt V. Mikkelsen and
Mark A. Ratner Specific solvation effects on electron
transfer . . . . . . . . . . . . . . . . 707--720
James R. Rabinowitz and
Stephen B. Little Development of a model that contains
both multipole moments and Gaussians for
the calculation of molecular
electrostatic potentials . . . . . . . . 721--733
M. Schluter Electronic structure and
superconductivity of high T$_c$ Cu
oxides . . . . . . . . . . . . . . . . . 735--736
J. C. Boettger Theoretical investigation of a sodium
overlayer on the (111) surface of
aluminum . . . . . . . . . . . . . . . . 737--738
Troy Wolfskill Preliminary investigations of puckering
in cyclooctatetraene: Effects of spin
multiplicity and oxidation state . . . . 739--740
Anonymous Erratum . . . . . . . . . . . . . . . . 741--741
P. O. Löwdin and
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . ix--ix
Anonymous List of Participants . . . . . . . . . . xi--xxii
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Stanislav Miertu\vs Introduction . . . . . . . . . . . . . . 1--1
E. Clementi and
S. Chin and
G. Corongiu and
J. H. Detrich and
M. Dupuis and
D. Folsom and
G. C. Lie and
D. Logan and
V. Sonnad Supercomputing and supercomputers for
science and engineering in general and
for chemistry and biosciences in
particular . . . . . . . . . . . . . . . 3--89
V. I. Poltev and
A. V. Teplukhin Conformational implications of some
nucleotide sequences . . . . . . . . . . 91--102
Victor I. Danilov and
Anna V. Shestopalova Hydrophobic effect in biological
associates: A Monte Carlo simulation of
caffeine molecules stacking . . . . . . 103--112
M. B. Palma-Vittorelli Molecular interactions in aqueous
solutions: The role of random
fluctuations of external parameters and
of thermodynamic instabilities . . . . . 113--124
M. U. Palma Solvent structure and dynamics: How
relevant to molecular and quantum
pharmacology? . . . . . . . . . . . . . 125--139
Igor Tvaro\vska Conformational analysis of
oligosaccharides in solution . . . . . . 141--151
S. Miertu\vs and
V. Frecer and
M. Májeková QSAR and Mechanistic studies on the
genotoxic compounds including
environmental effects . . . . . . . . . 153--165
Rudolf Zahradník and
Frank Achenbach Theoretical approaches to interactions
between biomolecules: Legends and
approximations to reality . . . . . . . 167--180
Frank U. Axe and
Ahmad Waleh and
Lek Chantranupong and
Gilda H. Loew A comparative analysis of the active
site properties of the resting states of
cytochrome $c$ peroxidase, metmyoglobin,
and catalase . . . . . . . . . . . . . . 181--191
Anil Saran Correlation between the conformation of
nucleoside antibiotics and their
biological activity . . . . . . . . . . 193--203
E. L. Mehler and
J. Gerhards Interaction model for the
antiinflammatory action of benzoic and
salicylic acids and phenols . . . . . . 205--214
G. Náray-Szabó and
P. Nagy Electrostatic complementarity in
molecular aggregates. 9: Protein-ligand
complexes . . . . . . . . . . . . . . . 215--221
G. Alagona and
R. Cammi and
C. Ghio and
J. Tomasi Noncovalent interactions of medium
strength. A revised interpretation and
examples of its applications . . . . . . 223--239
Johannes P. Dijkman and
Roman Osman and
Harel Weinstein A theoretical study of the effect of
primary and secondary structure elements
on the proton transfer in papain . . . . 241--252
Anonymous Announcement . . . . . . . . . . . . . . 253--253
Anonymous Announcement . . . . . . . . . . . . . . 255--255
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Toshimasa Ishida and
Koichi Ohno The influence of basis sets on wave
function tails . . . . . . . . . . . . . 257--266
R. Santamaría and
M. Berrondo and
O. Novaro and
E. S. Kryachko Generalized statistical approach to the
study of interatomic interactions . . . 267--275
Fan Hong-Yi and
H. R. Zaidi Normally ordered Franck--Condon
operator: a new approach for the
calculation of Frank--Condon factors . . 277--282
Nakaya Saito and
George G. Hall The change in the dressed potential of a
polyatomic molecule in intense photon
fields: Simple rules based on the
nuclear charge-mass ratio . . . . . . . 283--295
Andrzej Wierzbicki and
Joel M. Bowman New numerical approaches to the solution
of the $N$-well Schrödinger equation . . 297--303
Miklos Kertesz and
Yong S. Lee and
James J. P. Stewart Structure and electronic structure of
polyacene . . . . . . . . . . . . . . . 305--313
Emil Pop and
Marcus E. Brewster and
J. J. Kaminski and
Nicholas Bodor Theoretical study of some heterocyclic
amines with applications to the
chemistry of
9-amino-1,2,3,4-tetrahydroacridine . . . 315--324
S. Fraga and
E. San Fabian and
J. A. Sordo and
M. Campillo and
J. D. Climenhaga and
M. Klobukowski Atomic energy levels from configuration
interaction calculations with
relativistic corrections . . . . . . . . 325--330
Jacques Tillieu and
Augustin Van Groenendael Usage de l'alg\`ebre de Lie ${\rm
su}(n)$ dans l'étude des syst\`emes
quantiques \`a $n$ etats. VII: Sur le
``probl\`eme inverse''. (French) [Use of
Lie algebra ${\rm su}(n)$ in the study
of quantum systems of $n$ states. VII.
On the ``inverse problem''] . . . . . . 331--337
N. El Khatib and
H. Chermette and
M. Maitrot Electronic structure, theoretical
electronic properties of
tetraphenyldithiapyranylidene DIPS
$\varphi_4$ molecule, and evaluation of
the charge transfer occurring with
doping agents like TCNQ . . . . . . . . 339--358
Anonymous Announcement . . . . . . . . . . . . . . 359--359
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Akitomo Tachibana Application of the Mermin entropy
principle to the ``apparatus'' density
functional theory . . . . . . . . . . . 361--372
D. J. Klein and
T. G. Schmalz Exact ground state for a
Herndon--Simpson model via
resonance--theoretic cluster expansion 373--383
J. S. Plant and
H. H. Greenwood Hydrogen bonding in vitamin B$_6$ . . . 385--393
S. Lunell and
Y. Nakamura Conformational studies on L-serine
phosphate and hydrated L-serine
phosphate using ab initio SCF
calculations . . . . . . . . . . . . . . 395--407
Andrzej J. Sadlej Time-dependence of wave functions and
the calculation of transition
intensities . . . . . . . . . . . . . . 409--423
A. Go\l\kelbiewski and
E. Broc\lawik and
M. Witko New concepts in bonded functions theory.
III. Orthogonalization problem . . . . . 425--432
M. García-Sucre The energy of a molecule as a sum of
terms related to its nuclei when the
nuclear motion is quantum mechanically
described* . . . . . . . . . . . . . . . 433--439
S. L. Altmann Projection operators and Clebsch--Gordan
coefficients for projective
representations . . . . . . . . . . . . 441--456
Anonymous Announcement . . . . . . . . . . . . . . 457--457
Anonymous Announcement . . . . . . . . . . . . . . 459--459
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Jacob Katriel Products of class operators of the
symmetric group . . . . . . . . . . . . 461--470
Vesa Nevalainen and
Tapani A. Pakkanen and
Marina Lindblad Density matrix approximation as a probe
to the interaction range analysis of
electronic structure . . . . . . . . . . 471--481
Kalyan K. Das and
D. Mukherjee and
S. P. Bhattacharyya Spectroscopic and structural features of
small thiocarbonyl molecules in
low-lying excited states: Further
applications of a variant of the
orthogonal gradient method . . . . . . . 483--494
Stanislav Biskupi\vc and
Vladimír Kvasni\vcka A many-body diagrammatic theory of
rotation--vibration spectra . . . . . . 495--512
Walter J. Deal Local energy as an indicator of the
accuracy of wave functions and
probability densities for helium . . . . 513--518
J. M. Cullen Fifth-order constant denominator
perturbation theory within a localized
bond model: Contributions from triple
and quadruple excitations . . . . . . . 519--549
Tiong-Koon Lim Explicit formulas for the Hamiltonian
matrix elements . . . . . . . . . . . . 551--566
Michael C. Zerner A configuration-averaged Hartree--Fock
procedure . . . . . . . . . . . . . . . 567--575
Henry Chermette and
Dennis R. Salahub Eigenvalue search by diagonalization in
the scattered wave method . . . . . . . 577--580
Jean-Louis Calais Book Review: \booktitleAb Initio Methods
in Quantum Chemistry, Part I and Part
II. Wiley-Interscience, New York,
Advances in Chemical Physics, Vol. 67,
556 pp, and Vol. 69, 588 pp, 1987. K. P.
Lawley, Editor . . . . . . . . . . . . . 581--581
Ole G. Mouritsen Book Review: \booktitleIntroduction to
Phase Transitions and Critical
Phenomena. By H. Eugene Stanley, Oxford
University Press, Oxford, 1987 . . . . . 583--584
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Fan Hong-Yi New unitary transformation for the three
coupled oscillators . . . . . . . . . . 585--592
Zhou Taijin Simplification of point group projection
operators and its application to
symmetry adaptation of multishell
electron configurations . . . . . . . . 593--612
Masato Suzuki and
Akira Imamura Application of the recursion method to
the study of the end effects on the bond
length alternation in polyacetylene . . 613--628
A. I. Panin Contraction operator over electronic
Fock space. II. Weak representability
problem . . . . . . . . . . . . . . . . 629--647
G. Hunter and
N. H. March Explicit density--potential relation for
4-electron atoms in 2-orbital S states 649--663
Richard H. Duncan and
G. S. Davies Alkylation of DNA bases by carcinogenic
N-nitrosamine metabolites: a theoretical
study . . . . . . . . . . . . . . . . . 665--677
K. Iyakutti and
S. Sankar and
M. Thiagarajan Electronic structure of helium-trapped
vacancy in aluminum using multiple
scattering X$_\alpha$ method . . . . . . 679--685
P. C. Ojha Analysis of degeneracy in the spectrum
of a class of molecular graphs . . . . . 687--700
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Anonymous Portrait of Professor Ivar Waller . . . 701--701
Per-Olov Löwdin and
Osvaldo Goscinski and
Jean-Louis-Calais and
Erkki Brändas Professor Ivar Waller 90-years
anniversary June 11, 1988 . . . . . . . 703--703
Stig Lundqvist Ivar Waller 90 years on June 11, 1988 705--707
Anonymous Publications by Ivar Waller . . . . . . 709--710
Hans Frauenfelder The Debye--Waller factor: From villain
to hero in protein crystallography . . . 711--715
Ruben Pauncz The Waller--Hartree double determinant
in quantum chemistry . . . . . . . . . . 717--719
Gudrun Alm Carlsson and
Karl-Fredrik Berggren and
Carl A. Carlsson and
Georg Matscheko and
Roland Ribberfors The Compton spectrometer . . . . . . . . 721--734
Jean-Louis Calais Orthogonalization in momentum space . . 735--743
K.-E. Eriksson Guessing the state of a quantum system
from a limited set of observations . . . 745--749
Nanny Fröman and
Per Olof Fröman Determination of the potential from
experimental data on energies and widths
of quasi-stationary levels . . . . . . . 751--760
Osvaldo Goscinski and
Joseph Delhalle Hyperpolarizability approximations . . . 761--767
C. Jarlskog On particle--antiparticle mirror
symmetry . . . . . . . . . . . . . . . . 769--778
Erik B. Karlsson Recent progress in the understanding of
light particle tunneling in metals . . . 779--791
H. S. Köhler Microscopic model for heavy-ion
nonrelativistic collisions . . . . . . . 793--799
Jan Linderberg An algorithm for $R$ matrix calculations
for atom--diatom reactive scattering . . 801--811
Roland Lindh and
Björn O. Roos A theoretical study of the diffuseness
of the V ($^1$B$_{1u}$) state of planar
ethylene . . . . . . . . . . . . . . . . 813--825
S. Lundqvist Nonlocal and nonlinear electromagnetic
effects at surfaces . . . . . . . . . . 827--838
Per-Olov Löwdin and
Bengt Nagel Some remarks on the perturbation and
variation--perturbation calculations of
the free energy for quantum systems . . 839--850
Lennart Sjögren and
Alf Sjölander Some applications of the mode--mode
coupling approach . . . . . . . . . . . 851--867
A. N. Tripathi and
Vedene H. Smith, Jr. and
Ajit J. Thakkar Scattering of fast electrons and X-rays
from molecules: CH$_4$ and C$_2$H$_2$ 869--885
H. Wilhelmsson Self-formation and evolution of
singletons . . . . . . . . . . . . . . . 887--893
M. Bräuchler and
S. Lunell and
I. Olovsson and
W. Weyrich Hydrogen bonding in potassium hydrogen
carbonate studied by Compton scattering
on single crystals . . . . . . . . . . . 895--917
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Anonymous Editorial . . . . . . . . . . . . . . . 1--3
Cheng-Da Zhao and
Bin Chen and
Jing-An Huang Reaction ergodography for the additions
of HLi and its dimer to acetylene . . . 5--14
Pan Hui-Yun and
Zhao Zu Sen On the validity of the mass--velocity
operator in quantum chemistry . . . . . 15--18
Alan J. Shusterman and
A. Sherwood Johnson and
Corwin Hansch Correlation of mutagenicity of
1,1-dimethyl-3-(X-phenyl)-triazenes with
molecular orbital energies and
hydrophobicity . . . . . . . . . . . . . 19--33
C. R. Sarma and
J. Paldus and
Y. Öhrn Spin adaptation of antisymmetrized
geminal product wave functions . . . . . 35--48
A. Hidalgo and
J. Zúñiga and
A. Bastida and
A. Requena Perturbative virtual SCF CI treatment
for energy levels of coupled oscillator
systems . . . . . . . . . . . . . . . . 49--60
Francisco M. Fernández and
Eduardo A. Castro and
John F. Ogilvie On the Ricatti equation for eigenvalue
problems . . . . . . . . . . . . . . . . 61--65
F. Smet and
A. van Groenendael Sur la théorie des équations de
Hartree--Fock dépendent du temps. V. Étude
d'un mod\`ele sphérique \`a 2 électrons.
Calcul du tenseur d'hyperpolarisabilite
d'ordre 3 (French) [On the quantum
theory of time-dependent Hartree--Fock
equations. V. Study of a 2-electron
spherical model] . . . . . . . . . . . . 67--91
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Per-Olov Löwdin and
Piotr Froelich and
Manoj Mishra Some properties of the bivariational
Hartree--Fock scheme for complex
symmetric many-particle operators . . . 93--103
M. C. Shivaglal and
Surjit Singh OH stretching force constant in
associated methanol species and the
cooperativity effect . . . . . . . . . . 105--118
Bernard Kirtman Finite chain approximation for linear
and nonlinear polarizabilities of
polydiacetylene and polybutatriene . . . 119--125
Xiangzhu Li and
Josef Paldus Explicit representation of
Gel'fand--Tsetlin states in Clifford
algebra unitary group approach . . . . . 127--140
Satyam Priyadarshy and
Sambhu Nath Datta Transport of excitation energy in a
three-dimensional doped molecular
crystal . . . . . . . . . . . . . . . . 141--155
\vSt\vepán Pick and
Mojmír Tomá\vsek On surface states of transition metal
carbides, nitrides, and oxides: (001),
(011), and (111) surfaces . . . . . . . 157--167
M. Rérat Electric field variant ket for the
calculation of dynamic polarizabilities.
Application to H$_2$O and N$_2$ . . . . 169--178
G. D. Billing and
J. T. Muckerman A classical path approach to reactive
scattering . . . . . . . . . . . . . . . 179--186
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Joshua Jortner Organizer's preface to the proceedings
of the sixth international congress on
quantum chemistry . . . . . . . . . . . 187--188
Anonymous Editor's preface . . . . . . . . . . . . 189--190
Per-Olov Löwdin On the present situation of quantum
chemistry: Chairman's introductory
remarks at the 6th ICQC . . . . . . . . 191--199
Zhang Qianer and
Li Xiangzhu Improved treatment for matrix elements
of spin-dependent operators . . . . . . 201--211
Kazuhiro Ishida Charge density by the use of the
Hiller--Sucher--Feinberg identity.
Perturbative corrections and
configuration interaction effects . . . 213--223
I. Mayer and
P. R. Surján Improved intermolecular SCF theory and
the BSSE problem . . . . . . . . . . . . 225--240
A. Largo-Cabrerizo and
J. R. Flores A theoretical study of protonation of
triatomic silicon--carbon compounds . . 241--253
S. P. Karna and
F. Grein and
B. Engels and
S. D. Peyerimhoff The hyperfine coupling constants of
$^{19}$F: An ab initio MRD-CI basis set
study . . . . . . . . . . . . . . . . . 255--263
S. P. Karna and
F. Grein Ab initio MO calculations of hyperfine
coupling constants. A basis set study
for $^{19}$F, $^{35}$Cl, $^{19}$F, and
$^{35}$Cl . . . . . . . . . . . . . . . 265--275
I. Tamássy-Lentei and
Á. Derecskei-Kovács Pseudopotential investigation of some
alkali metal molecules . . . . . . . . . 277--285
P. Hobza and
Z. Havlas An empirical potential for interactions
of large molecules: Application to
binding of dipeptides to DNA . . . . . . 287--298
Jiin-Yun Liang and
William N. Lipscomb Theoretical study of carbonic
anhydrase-catalyzed hydration of CO$_2$:
a brief review . . . . . . . . . . . . . 299--312
Michael Sabio and
Sid Topiol Computational chemical studies of chiral
stationary-phase models: The nature of
the Pi interaction in complexes of
methyl $N$-(2-naphthyl) alaninate with
$N$-(3,5-dinitrobenzoyl)leucine
n-propylamide . . . . . . . . . . . . . 313--317
P. Misiak and
H. Chojnacki Proton transfer and solitonic
excitations in model one-dimensional
hydrogen-bonded systems . . . . . . . . 319--323
Akiva Novoselsky and
Jacob Katriel and
Michel Valli\`egres and
Jin-Quan Chen and
Robert Gilmore Shell model calculations: An efficient
new algorithm . . . . . . . . . . . . . 325--339
J. G. Fripiat and
J. Delhalle and
J. M. André and
J. L. Calais Potentials of an alternative scheme for
ab initio polymer band structure
calculations. Illustration on the chain
of hydrogen atoms . . . . . . . . . . . 341--351
Szczepan Roszak and
Phillip B. Keegstra and
Douglas W. O'neal and
P. C. Hariharan and
Joyce J. Kaufman Ab-Initio MRD-CI calculations for
breaking a chemical bond in a molecule
in a crystal or other solid environment.
II. H$_3$C---NO$_2$ decomposition of
nitromethane in a nitromethane crystal
with voids . . . . . . . . . . . . . . . 353--368
J. Campos-Martinez and
G. Delgado-Barrio and
P. Villarreal and
S. Miret-Artes A quantal approximation to the study of
the collisional resonances in the
NA--N$_2$ system . . . . . . . . . . . . 369--377
Shiliang Ding and
Xizhang Yi and
Conghao Deng Lie algebraic approach to the scattering
system H$_e$ + H$_2$ . . . . . . . . . . 379--389
S. G. Christov The stochastic theory and its relations
to the general reaction rate theory . . 391--415
Giancarlo Marconi Quantum mechanical calculations on
vibronic activity in the MCD spectra of
carbonyl compounds . . . . . . . . . . . 417--425
Anonymous Announcement . . . . . . . . . . . . . . 427--427
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Piotr Piecuch and
Josef Paldus Orthogonally spin-adapted
coupled-cluster equations involving
singly and doubly excited clusters.
Comparison of different procedures for
spin-adaptation . . . . . . . . . . . . 429--453
Candelaria Goycoolea and
Mauricio Barrera and
Fernando Zuloaga Self-interaction-corrected
electronegativities and hardness for
atoms . . . . . . . . . . . . . . . . . 455--472
Andrey Volosov Role of doubly excited states in
calculations of optical activity . . . . 473--486
János Pipek Localization measure and maximum
delocalization in molecular systems . . 487--501
J. Wasilewski Graphical techniques in the
configuration interaction approach based
on pure Slater determinants . . . . . . 503--524
G. Piccitto and
R. Pucci and
N. H. March and
A. Grassi Electron--Electron interaction energy in
homonuclear diatomic molecules . . . . . 525--531
Jan Geertsen Book Review: \booktitleQuantum
description of high-resolution NMR in
liquids. By Maurice Goldman, Clarendon
Press, Oxford, 1988 . . . . . . . . . . 533--533
Anonymous Announcement . . . . . . . . . . . . . . 535--535
Anonymous Announcement . . . . . . . . . . . . . . 537--537
Anonymous Announcement . . . . . . . . . . . . . . 541--541
Andrey Volosov Erratum . . . . . . . . . . . . . . . . 543--543
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Oktay Sinano\uglu Are oxygen rings (O$_n$) and their
negative ions (O) unstable? . . . . . . 545--552
L. Andrade and
M. Sánchez Surface states in deformed and perturbed
diatomic crystals . . . . . . . . . . . 553--561
John P. LaFemina Ultraviolet photoelectron and absorption
spectra of substituted phenols . . . . . 563--573
David L. Finkel Fractal displays of genomic DNA. I. Eco
RI fractal lattice of buffalo rat . . . 575--586
Y. Nakamura and
S. Lunell Ab initio SCF study of the interaction
between L-serine phosphate and ammonia 587--598
Xiangzhu Li and
Qianer Zhang Bonded tableau unitary group approach to
the many-electron correlation problem 599--632
A. García-Vela and
P. Villarreal and
G. Delgado-Barrio Quantal approach to study the structure
of triatomic I$_2$\dottedbondX (X = He,
Ne) VDW clusters . . . . . . . . . . . . 633--646
R. Lefebvre and
O. Atabek and
M. Garcia-Sucre Application of box quantization to the
determination of the dissociation rates
of a system of two coupled Morse
oscillators . . . . . . . . . . . . . . 647--657
Chengzheng Hu and
Hendrik J. Monkhorst Symmetric and symmetry-broken
Hartree--Fock solutions of
one-dimensional models . . . . . . . . . 659--667
Ruben Pauncz New derivation of the Sasaki--Ohno
formula of the Sanibel coefficients . . 669--670
Anonymous Announcement . . . . . . . . . . . . . . 671--672
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Douglas W. O'neal and
Jack Simons Application of Cholesky-like matrix
decomposition methods to the evaluation
of atomic orbital integrals and integral
derivatives . . . . . . . . . . . . . . 673--688
Xuejun Feng and
Jens Peder Dahl Electron correlation forms in the LiH
molecule --- Fermi correlation . . . . . 689--704
L. Meissner and
K. Jankowski Size-extensivity in multireference
many-body perturbation theories: a
direct comparison between
single-reference and multireference
perturbation theories in the
nondegenerate case . . . . . . . . . . . 705--726
Roman Bo\vca Inclusion of relativistic effects into
ZDO methods. V. Effect of core and
polarization functions in bonding of
first-group elements . . . . . . . . . . 727--739
P. M. Kozlowski and
N. H. March Approximate density--external potential
relation and the Pauli potential for
systems with Coulombic interaction . . . 741--748
M. Berrondo and
S. W. Eggleston and
E. G. Larson The effect of penetration on the
multipole and multistreak expansions of
molecular electrostatic potentials . . . 749--764
Tian Anmin and
Liu Ruifeng and
Sun Zemin and
Zhou Xuefeng and
Yan Guosen Variational calculations of vibrational
and vibration-rotational properties of
ozone . . . . . . . . . . . . . . . . . 765--771
Thomas R. Cundari and
Russell S. Drago Ru--oxo catalyzed epoxidations and the
Woodward--Hoffmann rules . . . . . . . . 773--790
Anonymous Announcement . . . . . . . . . . . . . . 791--791
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
George R. Pack and
Linda Wong and
Gene Lamm Model systems for DNA and its
environment: Suitability and accuracy in
theoretical calculations . . . . . . . . 1--15
Goutam Gupta and
Kimiko Umemoto and
Mukti H. Sarma and
Ramaswamy H. Sarma DNA bending in solution: NMR studies on
the structural roles of A/T tracts and
the sequences at the junction . . . . . 17--33
C. K. Foley and
L. G. Pedersen and
T. A. Darden and
M. W. Anderson Molecular mechanics studies of
sequence-specific repair of DNA
alkylated by EMS in the laci gene of \em
Escherichia coli . . . . . . . . . . . . 35--44
J. Tang and
J. R. Norris Phase refinement from a partially known
structure using linear prediction
filtering . . . . . . . . . . . . . . . 45--55
Joseph J. Mcdonald and
Robert Rein Molecular modeling of calmodulin: A
comparison with crystallographic data 57--72
Nigel G. J. Richards and
Sarah L. Price The representation of molecular
electrostatics using interactive
graphics . . . . . . . . . . . . . . . . 73--85
Gábor Náray-SzabÓ Electrostatics in computer-aided drug
design . . . . . . . . . . . . . . . . . 87--99
Janardan Singh Yadav and
Mark Hermsmeier and
Tamara Gund Comparison between ab initio and
semiempirical net atomic charges of some
nicotinic acetylcholine receptor
agonists . . . . . . . . . . . . . . . . 101--117
W. A. Sokalski and
K. Maruszewski and
P. C. Hariharan and
Joyce J. Kaufman Library of cumulative atomic multipole
moments: II. Neutral and charged amino
acids . . . . . . . . . . . . . . . . . 119--164
James W. King A $Z$-weighted information content index 165--170
H. Broch and
R. Viani and
H. Grassi and
D. Vasilescu Quantum molecular study of the $Z$
access for the phosphodiester linkage in
nucleic acids . . . . . . . . . . . . . 171--184
Anders Broo and
Sven Larsson Calculation of electron transfer rates
in proteins . . . . . . . . . . . . . . 185--198
Gilda H. Loew and
Jack R. Collins and
Frank U. Axe Theoretical investigation of a proposed
[HIS 175-ASP 235-TRP 191] proton
transfer system in cytochrome c
peroxidase . . . . . . . . . . . . . . . 199--209
Steve Scheiner and
Rongshun Wang and
Lan Wang Perturbations of proton transfer
potentials caused by polar molecules . . 211--217
Colin Thomson Theoretical studies of some problems in
chemical carcinogenesis . . . . . . . . 219--234
Chi-Hao Luan and
John Jaggard and
R. Dean Harris and
Dan W. Urry On the source of entropic elastomeric
force in polypeptides and proteins:
Backbone configurational vs. side-chain
solvational entropy . . . . . . . . . . 235--244
Henrik Konschin and
Henrik Tylli and
Jukka Gynther and
Juha Rouvinen The molecular structure and
conformational characteristics of some
specific benzodiazepine receptor
ligands: a molecular orbital study of
C3-substituted betacarboline derivatives 245--259
H. O. Villar and
G. H. Loew Molecular modulators of benzodiazepine
receptor ligand binding . . . . . . . . 261--271
A. Yliniemelä and
J. Gynther and
H. Konschin and
H. Tylli and
J. Rouvinen High-affinity benzodiazepine receptor
ligands among benzodiazepines and
betacarbolines with different intrinsic
activity . . . . . . . . . . . . . . . . 273--280
Leonardo Pardo and
Aleksander P. Mazurek and
Roman Osman and
Harel Weinstein Theoretical studies of the activation
mechanism of histamine H$_2$-receptors:
Dimaprit and the receptor model . . . . 281--290
Emil Pop and
Marcus E. Brewster and
Nicholas Bodor and
J. J. Kaminski Theoretical aspects of cephalosporin
isomerism . . . . . . . . . . . . . . . 291--300
S. G. Jacchieri Cooperative binding of transition states
in enzymatic catalysis . . . . . . . . . 301--309
Teresa Head-Gordon and
Martin Head-Gordon and
Michael J. Frisch and
Charles Brooks III and
John Pople A theoretical study of alanine dipeptide
and analogs . . . . . . . . . . . . . . 311--322
Stuart Carter and
Sonja Nikoli\'c and
Nenad Trinajsti\'c A novel algorithm for QSAR . . . . . . . 323--330
L. Klasinc and
S. P. Mcglynn and
L. J. Pa\vsa-Toli\'c and
B. Kova\vc Photoelectron spectroscopy of
biologically active molecules. 17.
Unsaturated steroids . . . . . . . . . . 331--341
M. Berrondo and
E. G. Larson Letter to the editor . . . . . . . . . . 343--344
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . v--v
Anonymous Masthead . . . . . . . . . . . . . . . . ii--ii
Sòren Berg Padkjér and
Jan Linderberg Electronic Hamiltonians for collision
theory . . . . . . . . . . . . . . . . . 1--15
Vladimir Z. Kresin and
William A. Lester, Jr. Nonadiabatic Hamiltonian for
electronic--vibrational coupling . . . . 17--26
José Récamier and
Manuel Berrondo VT energy transfer in molecular
collisions: An algebraic approach . . . 27--29
E. Deumens and
Y. Öhrn General harmonic approximation for
time-dependent molecular dynamics . . . 31--43
Chin-Hui Yu and
Donald J. Kouri and
Meishan Zhao and
Donald G. Truhlar and
David W. Schwenke Generalized Newton variational principle
--- ${\cal L}^2$ amplitude density
treatment of the 3-dimensional quantal
reaction F $+$ H$_2$ $\rightarrow$
HF(v$_f$) $+$ H: Comparison of reaction
probabilities and state-to-state
collisional delay times for zero and
nonzero total angular momentum . . . . . 45--58
D. Schuch Connections between Newton- and
Schrödinger-type equations in the
description of reversible and
irreversible dynamics . . . . . . . . . 59--72
J. D. Doll and
Thomas L. Beck and
David L. Freeman Classical Monte Carlo dynamics: A
simulated annealing approach to the
construction of double-ended classical
trajectories . . . . . . . . . . . . . . 73--78
M. García-Sucre and
V. Castells The effect of nuclear motion on Berlin
surfaces of a diatomic fragment in a
polyatomic molecule . . . . . . . . . . 79--88
Zhengming Wang and
Peter Winkler Analytic solution to the resonance
problem of screened Coulomb potentials 89--94
Charles A. Weatherford and
Gregory Odom and
Roy Tucker A study of pseudoresonances in the
application of the Schwinger variational
principle to electron scattering from
atomic hydrogen . . . . . . . . . . . . 95--101
Zeki C. Kuruoglu and
David A. Micha Calculation of resonances in the H $+$
H$_2$ reaction using the Faddeev--AGS
method . . . . . . . . . . . . . . . . . 103--114
Qiyan Sun and
Joel M. Bowman Diatom-diatom reactive scattering in
hypercylindrical coordinates . . . . . . 115--126
J. J. Soares Neto and
Sòren B. Padkjér and
Jan Linderberg Hyperspherical coordinates in the study
of rovibrational levels of H$^+_3$ and
its isotopomers . . . . . . . . . . . . 127--136
Hiroyasu Koizumi and
George C. Schatz Transition state resonances in collinear
O($^3$P) $+$ HCl $\rightarrow$ OH $+$ Cl 137--145
E. J. Brändas and
C. A. Chatzidimitriou-Dreismann Some aspects on ionic conductance and
proton transfer reactions in aqueous
solutions . . . . . . . . . . . . . . . 147--151
C. A. Chatzidimitriou-Dreismann Proposed experiments for the detection
of coherent--dissipative structures
around H$^+$ ions in aqueous solutions 153--158
John Avery and
Frank Antonsen A new approach to the quantum mechanics
of atoms and small molecules . . . . . . 159--168
S. A. Alexander and
R. L. Coldwell Constructing a nuclear wavefunction with
splines . . . . . . . . . . . . . . . . 169--181
L. Sandoval and
A. Palma and
F. Rivas-Silva Operator algebra and recurrence
relations for the Franck--Condon factors 183--186
John E. Bloor Ab initio calculation of harmonic
vibrational frequencies and intensities
of molecules containing atoms of the
third period of the periodic table. I.
hydrogen sulfide and sulfur dioxide . . 187--197
Timothy J. Lee and
Peter R. Taylor A diagnostic for determining the quality
of single-reference electron correlation
methods . . . . . . . . . . . . . . . . 199--207
Yasuyuki Ishikawa and
I. L. Aponte-Avellanet and
S. A. Alexander Numerical orbital calculations using
nonuniform grids . . . . . . . . . . . . 209--215
C. J. Umrigar Two aspects of quantum Monte Carlo:
Determination of accurate wavefunctions
and determination of potential energy
surfaces of molecules . . . . . . . . . 217--230
John D. Head and
Susil J. Silva A guide to two-electron integral
approximations through semiorthogonal
basis sets . . . . . . . . . . . . . . . 231--244
Ajit J. Thakkar and
Ward A. Pedersen Maclaurin expansions of the electron
momentum densities of linear molecules 245--253
J. Cioslowski Density driven self-consistent field
method. II. Construction of all
one-particle wavefunctions that are
orthonormal and sum up to a given
density . . . . . . . . . . . . . . . . 255--262
E. Ley-Koo and
Carlos F. Bunge Use of truncated Taylor series for
$r^{-1}_{12}$ in electronic structure
calculations . . . . . . . . . . . . . . 263--268
Peter M. W. Gill and
Martin Head-Gordon and
John A. Pople An efficient algorithm for the
generation of two-electron repulsion
integrals over Gaussian basis functions 269--280
I. Mayer and
P. R. Surján and
Á. VibÓk BSSE-free SCF methods for intermolecular
interactions . . . . . . . . . . . . . . 281--290
Martin Head-Gordon and
John A. Pople and
Michael J. Frisch Quadratically convergent simultaneous
optimization of wavefunction and
geometry . . . . . . . . . . . . . . . . 291--303
Gustavo A. Arteca and
Paul G. Mezey Two approaches to the concept of
chemical species: Relations between
potential energy and molecular shape . . 305--320
J. V. Ortiz Electron propagator calculations with
nondiagonal partial fourth-order
self-energies and unrestricted
Hartree--Fock reference states . . . . . 321--332
Donald W. Brenner and
C. T. White and
Mark L. Elert and
Franklin E. Walker Chemical model for intrinsic detonation
velocities . . . . . . . . . . . . . . . 333--337
Hideo Sekino and
Yasuyuki Ishikawa Relativistic diagrammatic perturbation
theory calculations on neon atom . . . . 339--344
Jan Almlöf and
Bradley J. Deleeuw and
Peter R. Taylor and
Charles W. Bauschlicher, Jr. and
Per Siegbahn The dissociation energy of N$_2$ . . . . 345--354
G. Campoy and
A. Palma and
L. Sandoval The inversion barrier in NH$_3$ . . . . 355--361
Michael J. Frisch and
Janet E. Del Bene The electronic structure and
electrostatics of nitrous oxide . . . . 363--369
Janet E. Del Bene and
Michael J. Frisch An ab initio study of the structures and
stabilities of the complexes of the
bases N$_2$O, CO$_2$, and CO with the
acids FH, H$^+$, and Li$^+$ . . . . . . 371--380
Thomas D. Bouman and
Aage E. Hansen Linear response calculations of
molecular optical and magnetic
properties using program RPAC: NMR
shielding tensors of pyridine and
n-azines . . . . . . . . . . . . . . . . 381--396
Kim F. Ferris and
C. B. Duke Chemical bonding in phosphonitrilic
systems --- comparison of the electronic
structures of (F$_2$PN)$_3$,
(F$_2$PN)$_4$, and
OP(F$_2$)NP(F$_2$)NPF$_3$ . . . . . . . 397--407
I. Shim and
K. A. Gingerich The chromium-group IV molecules CrC,
CrSi, and CrGe: An all-electron ab
initio HF--CI study . . . . . . . . . . 409--419
U. Niesar and
G. Corongiu and
M.-J. Huang and
M. Dupuis and
E. Clementi Preliminary observations on a new
water--water potential . . . . . . . . . 421--443
Janet E. Del Bene and
Isaiah Shavitt Comparison of methods for determining
the correlation contribution to hydrogen
bond energies . . . . . . . . . . . . . 445--452
K. Ösapay and
L. Hevesi and
J. Delhalle A study of the basis set dependence of
the geometry and proton affinity for a
series of vinyl ethers and vinyl
sulfides . . . . . . . . . . . . . . . . 453--463
L. F. Jones and
D. D. Shillady and
A. Duong and
L. B. Kier A multiconfigurational molecular orbital
study of N-methyl oxatriazole . . . . . 465--471
Dale E. Wheeler and
Leszek Czuchajowski and
W. Daniel Edwards Theoretical studies of phenol
disubstituted porphyrins . . . . . . . . 473--482
L. Padilla and
R. Contreras and
A. Aizman Theoretical study of solvent effects in
the 1,3 rearrangement in the
allyl--fluoride system in polar media 483--488
Thomas R. Cundari and
Russell S. Drago A molecular orbital investigation of
Ru--oxo-catalyzed alcohol oxidations . . 489--499
Chen Guangju and
Fang Decai and
Fu Xiaoyuan Theoretical studies on the cycloaddition
reaction of ethylene and formaldehyde 501--508
S. Castillo and
E. Poulain and
O. Novaro A theoretical study of the
photochemistry of methylcopper hydride.
Activation of the carbon-hydrogen bond 509--520
P. M. Echenique and
I. Nagy and
A. Arnau Interaction of slow ions with matter . . 521--543
James M. Peek Molecular effects on mean excitation
energies . . . . . . . . . . . . . . . . 545--552
Vedene H. Smith, Jr. On a functional relationship between
Compton profiles and stopping powers . . 553--555
Jens Oddershede and
John R. Sabin On the orbital implementation of the
kinetic theory of stopping . . . . . . . 557--563
Hans Bichsel and
T. Hiraoka Energy spectra and depth-dose curves for
70 MeV protons . . . . . . . . . . . . . 565--574
S. T. Cui and
R. E. Johnson A molecular dynamics study of ejection
of molecules from a vibrationally
excited ``track'' in an amorphous solid 575--582
Robert C. Morrison An explicit density matrix functional of
the $(N - 1)$-particle system when the
$N$-particle system is known . . . . . . 583--590
P. Csavinszky A variational density-functional
calculation of the total atomic binding
energy with recently proposed
kinetic-energy and exchange-energy
functionals . . . . . . . . . . . . . . 591--597
Axel D. Becke Basis-set-free density-functional
quantum chemistry . . . . . . . . . . . 599--609
W. Kohn and
E. K. U. Gross and
L. N. Oliveira Density functional theory for
superconductors . . . . . . . . . . . . 611--615
Mel Levy Asymptotic coordinate scaling bound for
exchange-correlation energy in
density-functional theory . . . . . . . 617--619
János J. Ladik and
Peter Saalfrank and
Richard F. Wood Theoretical considerations on high T$_c$
superconductivity . . . . . . . . . . . 621--630
D. J. W. Geldart and
M. Rasolt Effective interactions, structure
factors, and nonlocal correlations in
many-electron systems . . . . . . . . . 631--639
Kazuyoshi Tanaka and
Masahiro Kobashi and
Tokio Yamabe Electronic structures and ring currents
in planar carbon microcluster models . . 641--649
Fiona Sim and
C. R. A. Catlow Mott--Littleton calculations on defects
in $\alpha$-quartz . . . . . . . . . . . 651--675
Luisa M. R. Scolfaro and
A. Fazzio Native defects and transition metal
impurities at interstitial sites in GaAs 677--685
E. E. Mola and
L. Blum The adsorption of incommensurate
monolayers on an hexagonal substrate:
Lead underpotentially deposited on
silver (111) . . . . . . . . . . . . . . 687--692
E. C. F. Da Silva and
L. V. C. Assali and
J. R. Leite Hydrogen passivation of shallow donors
in silicon . . . . . . . . . . . . . . . 693--699
A. T. Lino and
J. R. Leite and
L. V. C. Assali and
V. M. S. Gomes Electronic states of Mn$_4$ complex
cluster in silicon . . . . . . . . . . . 701--708
Gilson A. R. Lima and
Adalberto Fazzio and
Ronaldo Mota Metal-semiconductor transition in cerium
hydrides . . . . . . . . . . . . . . . . 709--716
M. J. Lea and
N. H. March Quantum-mechanical Wigner electron
crystallization with and without
magnetic fields . . . . . . . . . . . . 717--729
A. D. Buckingham Andrew Crowther Hurley: Introductory
remarks . . . . . . . . . . . . . . . . XXXI--XXXIII
N. Y. Öhrn and
J. R. Sabin and
M. C. Zerner Introduction . . . . . . . . . . . . . . IX--X
Anonymous Masthead . . . . . . . . . . . . . . . . i--i