Last update:
Wed Nov 8 10:59:28 MST 2023
P. Lindner and
S. Lunell On the Choice of Spin Functions in the
AMO Method . . . . . . . . . . . . . . . 841
Per-Olov Löwdin Program . . . . . . . . . . . . . . . . 1--6
Per-Olov O. Löwdin Nature of Quantum Chemistry . . . . . . 7--12
W. Heitler Quantum chemistry: The early period . . 13--36
John C. Slater The Current State of Solid-State and
Molecular Theory . . . . . . . . . . . . 37--102
Robert S. Mulliken The assignment of quantum numbers for
electrons in molecules. Extracts from
Phys. Rev. 32, 186--222 (1928), plus
currently written annotations . . . . . 103--117
B. Pullman Announcement . . . . . . . . . . . . . . 119--119
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Hél\`ene Berthod and
Claude Giessner-Prettre and
Alberte Pullman Theoretical study of the electronic
properties of biological purines and
pyrimidines. II. The effect of
configuration mixing . . . . . . . . . . 123--137
R. Gáspár Many-electron problems. I. Energy
relations in the theory of neutral atoms 139--145
Stig Flodmark A data programme for population analysis
of crystal-band structures . . . . . . . 147--159
A. Dalgarno and
I. H. Morrison and
R. M. Pengelly Long-range interactions between atoms
and molecules . . . . . . . . . . . . . 161--167
W. Ko\los Long-range interaction between $1s$ and
$2s$ or $2p$ hydrogen atoms . . . . . . 169--186
Sadhan Basu A Tomonaga gas model for aromatic
hydrocarbons . . . . . . . . . . . . . . 187--190
Chr. Klixbüll Jòrgensen and
Sally M. Horner and
William E. Hatfield and
S. Y. Tyree, Jr. Influence of Madelung (interatomic
Coulomb) energy on Wolfsberg--Helmholz
calculations . . . . . . . . . . . . . . 191--215
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Harald H. Nielsen Anomalies in the intensity distributions
of rotation-vibration lines in the
spectra of polyatomic molecules . . . . 217--223
H. D. Försterling and
W. Huber and
H. Kuhn Projected electron density method of
$\pi$-electron systems. I. Electron
distribution in the ground state . . . . 225--241
C. Alden Mead and
Albert Moscowitz Dipole length versus dipole velocity in
the calculation of infrared intensities
with Born--Oppenheimer wave functions 243--249
R. C. Sahni and
B. C. Sawhney Quantum-mechanical treatment of
molecules. I. Calculations of the
potential energy curves and molecular
constants of the ground and ionized
states of N$_2$ . . . . . . . . . . . . 251--270
S. M. Blinder Energy eigenvalue spectroscopy . . . . . 271--283
S. M. Blinder Spectral analysis of the Green's
function . . . . . . . . . . . . . . . . 285--291
Giuseppe Del Re On the choice and definition of
atomic-orbital bases. I. General
considerations; promotion and
hybridization; electric dipole moments 293--310
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Adolfas Pranaitis Jucys On the extended method of calculation of
atomic structures . . . . . . . . . . . 311--319
Y. Y. Dmitriev and
M. S. Yuriev Variational principle for the intensity
of forbidden transitions . . . . . . . . 321--325
G. Bessis and
C. Murez and
S. Brato\vz Méthode des biorbitales: application
préliminaire au calcul de l'énergie de
l'état fondamental de l'atome de
beryllium. (French) [Biorbital method:
preliminary application to the
calculation of the ground-state energy
of the beryllium atom] . . . . . . . . . 327--335
C. A. Coulson and
A. Joseph A constant of the motion for the
two-centre Kepler problem . . . . . . . 337--347
H. Preuss and
G. Diercksen Wellenmechanische Absolutrechnungen an
Molekülen und Atomsystemen mit der SCF MO
LC (LCGO) Methode. I. Das
Cyclopentadienylanion (C$_5$H). (German)
[Wave-mechanical ab initio calculation
for molecules and atomic systems with
the SCF MO LC (LCGO) method. I.
Cyclopentadienylanion (C$_5$H)] . . . . 349--355
G. Diercksen and
H. Preuss Wellenmechanische Absolutrechnungen an
Molekülen und Atomsystemen mit der SCF MO
LC (LCGO) Methode. II. Das Benzol
(C$_6$H$_6$). (German) [Wave-mechanical
ab initio calculation for molecules and
atomic systems with the SCF MO LC (LCGO)
method. II. Benzene (C$_6$H$_6$)] . . . 357--359
H. Preuss and
G. Diercksen Wellenmechanische Absolutrechnungen an
Molekülen und Atomsystemen mit der SCF MO
LC (LCGO) Methode. III. Das Cyclopropan
(C$_3$H$_6$). (German) [Wave-mechanical
ab initio calculation for molecules and
atomic systems with the SCF MO LC (LCGO)
method. III. Cyclopropane (C$_3$H$_6$)] 361--364
G. Diercksen and
H. Preuss Wellenmechanische Absolutrechnungen an
Molekülen und Atomsystemen mit der SCF MO
LC (LCGO) Methode. IV. Das Äthylen
(C$_2$H$_4$). (German) [Wave-mechanical
ab initio calculation for molecules and
atomic systems with the SCF MO LC (LCGO)
method. IV. Ethylene (C$_2$H$_4$)] . . . 365--368
H. Preuss and
G. Diercksen Wellenmechanische Absolutrechnungen an
Molekülen und Atomsystemen mit der SCF MO
LC (LCGO) Methode. V.
Bindungsbeteiligung der Inneren
Elektronen des C-Atoms. (German)
[Wave-mechanical ab initio calculation
for molecules and atomic systems with
the SCF MO LC (LCGO) method. V. Binding
of inner electrons of the C atom] . . . 369--372
R. Janoschek and
G. Diercksen and
H. Preuss Wellenmechanische Absolutrechnungen an
Molekülen und Atomsystemen mit der SCF MO
LC (LCGO) Methode. VI. Das Methan
(CH$_4$). (German) [Wave-mechanical ab
initio calculation for molecules and
atomic systems with the SCF MO LC (LCGO)
method. VI. Methane (CH$_4$)] . . . . . 373--378
Oskar E. Polansky and
Gerhard Derflinger Zur Clar'schen Theorie Lokaler Benzoider
Gebiete in Kondensierten Aromaten.
(German) [On the Clar localization
theory in condensed aromatic benzenoids] 379--401
Roland Lefebvre and
Yves G. Smeyers Extended Hartree--Fock Calculations For
the Helium Ground State . . . . . . . . 403--419
M. M. Mestechkin Two-particle density functions for a
spin-projected single Slater determinant 421--425
Jean-Marie André and
Louis Gouverneur and
Et. Georges Leroy L'Étude théorique des syst\`emes
périodiques. I. La méthode LCAO HCO.
(French) [Theoretical study of periodic
systems. I. The LCAO HCO method] . . . . 427--450
Jean-Marie André and
Louis Gouverneur and
Et. Georges Leroy L'Étude théorique des syst\`emes
périodiques. II. La méthode LCAO SCF CO.
(French) [Theoretical study of periodic
systems. II. The LCAO SCF CO method] . . 451--461
W. Byers Brown and
G. V. Nazaroff The perturbation theory of the extended
Hartree--Fock approximation for
two-electron atoms . . . . . . . . . . . 463--491
H. Primas A density functional representation of
quantum chemistry. I. Motivation and
general formalism . . . . . . . . . . . 493--519
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Charles E. Reid Transformation of perturbation series
into continued fractions, with
application to an anharmonic oscillator 521--534
A. Joseph The theory of local degeneracy . . . . . 535--559
V. A. Kuprievich SCF CI and SCF open-shell studies of the
base components of the nucleic acids . . 561--575
Herbert A. Pohl and
L. M. Raff Simplified SCF calculations for
$\sigma$-bonded systems. II. The
interhalogens . . . . . . . . . . . . . 577--589
Purnendra Nath Sen and
Sadhan Basu Free-electron model for the inelastic
collision of fast electrons with benzene 591--594
L. L. Boyle The polarization phenomena of spherical
molecules . . . . . . . . . . . . . . . 595--604
H. Preuss and
G. Diercksen Eine Rechenzeitsparende Programmierung
des Wellenmechanischen
Self-Consistent-Field Verfahrens für
Moleküle (SCF MO LCGO--Verfahren).
(German) [A computational time-saving
programming of the wave-mechanical
self-consistent field method for
molecules (SCF MO LCGO method)] . . . . 605--613
A. Joseph On the determination of the exact number
of bound states of a given potential. I.
General method . . . . . . . . . . . . . 615--629
H. Preuss and
G. Diercksen Wellenmechanische Absolutrechnungen an
Molekülen und Atomsystemen mit der SCF MO
LC (LCGO) Methode. VII. Das System
(LiH$_2$)$^-$. (German) [Wave-mechanical
ab initio calculation for molecules and
atomic systems with the SCF MO LC (LCGO)
method. VII. The (LiH$_2$)$^-$ system] 631--635
G. Diercksen and
H. Preuss Wellenmechanische Absolutrechnungen an
Molekülen und Atomsystemen mit der SCF MO
LC (LCGO) Methode. VIII. Das System
(Li$_2$H)$^+$. (German) [Wave-mechanical
ab initio calculation for molecules and
atomic systems with the SCF MO LC (LCGO)
method. VIII. The (Li$_2$H)$^+$ system] 637--640
H. Preuss and
G. Diercksen Wellenmechanische Absolutrechnungen an
Molekülen und Atomsystemen mit der SCF MO
LC (LCGO) Methode. IX. Das System
(Li$_2$H)$^-$. (German) [Wave-mechanical
ab initio calculation for molecules and
atomic systems with the SCF MO LC (LCGO)
method. IX The (Li$_2$H)$^-$ system] . . 641--644
G. Von Bünau and
G. Diercksen and
H. Preuss Wellenmechanische Absolutrechnungen an
Molekülen und Atomsystemen mit der SCF MO
LC (LCGO) Methode. X. Das Methylkation
(CH$_3$)$^+$. (German) [Wave-mechanical
ab initio calculation for molecules and
atomic systems with the SCF MO LC (LCGO)
method. X. The methyl cation
(CH$_3$)$^+$] . . . . . . . . . . . . . 645--647
R. Janoschek and
H. Preuss and
G. Diercksen Wellenmechanische Absolutrechnungen an
Molekülen und Atomsystemen mit der SCF MO
LC (LCGO) Methode. XI. Das Hydroxylanion
(OH)$^-$. (German) [Wave-mechanical ab
initio calculation for molecules and
atomic systems with the SCF MO LC (LCGO)
method. XI. The hydroxyl anion (OH)$^-$] 649--652
Jí\vrí \vCí\vzek and
Alain Pellégatti Calcul de l'énergie de corrélation pour
l'état fondamental de la molécule
d'acétyl\`ene. (French) [Calculation of
the correlation energy for the ground
state of the acetylene molecule] . . . . 653--655
Claudette Barbier and
Gaston Berthier Symmetry components analysis of nuclear
spin-spin coupling constants . . . . . . 657--673
M. M. Mestechkin The density matrix in the two-particle
function method . . . . . . . . . . . . 675--692
Y. I'Haya Magneto-optical rotation in molecules.
IV. The Verdet constant for the nitrogen
molecule . . . . . . . . . . . . . . . . 693--698
Pill-Soon Song and
Thomas A. Moore Molecular-orbital studies of the
mechanism of xanthine oxidase-catalyzed
oxidation of purines, especially
2-chloropurine . . . . . . . . . . . . . 699--719
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
J. C. Slater Quantum Physics in America Between the
Wars . . . . . . . . . . . . . . . . . . 1--23
Hugh P. Kelly Many-body perturbation theory for atoms 25--35
Adolfas Pranaitis Jucys Some aspects of the development of the
methods of calculation of atomic
structures . . . . . . . . . . . . . . . 37--43
David Layzer $Z$-expansion calculations of energy
levels and transition probabilities in
many-electron atoms . . . . . . . . . . 45--59
Ronald J. White and
W. Byers Brown On the analytic solution of the
first-order perturbed wave function of
the two-electron atom . . . . . . . . . 61--66
R. M. Sternheimer Quadrupole antishielding factors for
ions and atomic states . . . . . . . . . 67--80
K. Douglas Carlson and
Donald R. Whitman Equivalence restrictions and the
Brillouin condition for Hartree--Fock
wave functions . . . . . . . . . . . . . 81--87
M. Synek and
L. Corsiglia and
R. Repka and
P. Grossgut Some applications of atomic analytical
wave functions . . . . . . . . . . . . . 89--94
Gulzari Malli and
Charlotte Froese Nuclear magnetic shielding constants
calculated from numerical Hartree--Fock
wave functions . . . . . . . . . . . . . 95--98
Gulzari Malli and
Charlotte Froese Diamagnetic susceptibilities calculated
from numerical Hartree--Fock wave
functions . . . . . . . . . . . . . . . 99--101
Gulzari Malli and
Charlotte Froese Electric field gradients and quadrupole
coupling constants calculated from
numerical Hartree--Fock wave functions 103--109
Gulzari Malli and
Charlotte Froese Fermi contact interaction constants
calculated from numerical Hartree--Fock
wave functions . . . . . . . . . . . . . 111--114
Gulzari Malli Magnetic hyperfine structure constants
calculated from numerical Hartree--Fock
wave functions . . . . . . . . . . . . . 115--122
Arnold C. Wahl and
Peter J. Bertoncini and
G. Das and
T. L. Gilbert Recent progress beyond the Hartree--Fock
method for diatomic molecules: The
method of optimized valence
configurations . . . . . . . . . . . . . 123--152
F. Grimaldi and
A. Lecourt and
C. Moser The calculation of the electric dipole
moment of CO . . . . . . . . . . . . . . 153--161
John H. Weare and
Robert G. Parr Remark on the analytical form of $1s$
orbitals in atoms and molecules . . . . 163--165
K. Kay and
A. G. Turner Some one-center calculations for He$_2$
at small internuclear distances . . . . 167--169
Robert Rein and
Sa\vsa Svetina The two proton vibrational states in
nucleic acid hydrogen bonds . . . . . . 171--174
Louis Chopin Cusachs and
Richard H. Steele Singlet oxygen molecules and
carcinogenic aromatic hydrocarbons . . . 175--178
Richard H. Steele and
Louis Chopin Cusachs and
S. P. Mcglynn Carcinogenic activity and the spectra of
aromatic hydrocarbons . . . . . . . . . 179--186
Reino W. Hakala Simple ways to calculate the empirical
resonance energies of benzenoid
hydrocarbons, their derivatives, and
graphite . . . . . . . . . . . . . . . . 187--196
Reino W. Hakala and
Alfred E. Fields Electrostatic contribution to the
internal rotational barrier in ethane 197--198
Tae-Kyu Ha and
Leland C. Allen The influence of chemical substitution
on inner shells . . . . . . . . . . . . 199--203
R. Janoschek and
G. Diercksen and
H. Preuss Wellenmechanische strukturuntersuchungen
am lithiumcyclopentadienyl
(LiC$_5$H$_5$). (German)
[Wave-mechanical structure investigation
of lithiumcyclopentadienyl
(LiC$_5$H$_5$)] . . . . . . . . . . . . 205--208
R. Janoschek and
H. Preuss and
G. Diercksen Wellenmechanische strukturuntersuchung
am benzol (German) [Wave-mechanical
structure investigation of benzol] . . . 209--216
Karl Heinz Hansen Spin valence theory is a directional
theory of valence . . . . . . . . . . . 217--223
D. W. J. Cruickshank and
B. C. Webster and
M. A. Spinnler The $d$ orbitals of second-row elements 225--231
I. Fischer-Hjalmars and
B. Grabe and
B. Roos and
P. N. Skancke and
M. Sundbom Semiempirical studies of metal complexes
of biological importance . . . . . . . . 233--246
S. C. Mathur and
E. G. Mckannan The omega technique LCAO--MO
calculations for the hydrogen
phthalocyanine molecules . . . . . . . . 247--250
A. Pullman and
E. Kochanski On the possibilities of semiempirical
calculations of zero-field splitting
parameters . . . . . . . . . . . . . . . 251--259
Joyce J. Kaufman and
Jerome J. Harkins and
Walter S. Koski Theoretical treatment of hydrogen
abstraction by hot tritium atoms . . . . 261--276
Reino W. Hakala The use of normalized binomial
coefficients as weights to accelerate
convergence of oscillatory first-order
iterations . . . . . . . . . . . . . . . 277--284
O. E. Polansky and
P. Schuster Estimation of relative free enthalpies
of activation by HMO methods . . . . . . 285--292
J. A. Pople and
D. L. Beveridge and
N. S. Ostlund Recent progress in approximate
self-consistent-field theory . . . . . . 293--305
Enrico Clementi Chemistry and computers . . . . . . . . 307--312
M. Yoshimine and
A. D. Mclean Ground states of linear molecules:
Dissociation energies and dipole moments
in the Hartree--Fock approximation . . . 313--326
Antony F. Saturno and
Ronald M. Rutledge Correlation and the one-center method 327--327
F. E. Harris and
H. H. Michels Open-shell valence
configuration-interaction studies of
diatomic and polyatomic molecules . . . 329--338
R. Lefebvre and
M. Garcia Sucre Born--Oppenheimer approach to the
vibronic structure of molecular dimers 339--350
R. McWeeny The nature of electron correlation in
molecules . . . . . . . . . . . . . . . 351--359
Keith H. Johnson Multiple Scattering (Green's Function)
Model For Polyatomic Molecules II.
Theory . . . . . . . . . . . . . . . . . 361--367
R. A. Sack An alternative method for expanding the
product of two Slater wave functions . . 369--373
Arnold C. Wahl and
Robert H. Land The Evaluation of Multicenter Integrals
by Polished Brute Force Techniques. I.
Analysis, Numerical Methods, and
Computational Design of the
Potential-Charge Distribution Scheme . . 375--401
Z. Gershgorn and
I. Shavitt The construction of symmetry-adapted
functions in configuration interaction
calculations for molecules with one
principal axis of symmetry . . . . . . . 403--417
Louis Chopin Cusachs Bounds for semiempirical resonance
integral approximations . . . . . . . . 419--421
Louis Chopin Cusachs and
Benes Louis Trus and
Daniel G. Carroll and
Sean P. Mcglynn Overlap-matched atomic orbitals . . . . 423--430
Tae-Kyu Ha and
William H. Fink and
Leland C. Allen Multicenter distribution of molecular
integrals and energy components . . . . 431--443
Lester M. Sachs and
Murrary Geller MOSES, a FORTRAN IV system for
polyatomic molecules . . . . . . . . . . 445--455
A. J. Coleman Density matrices in the quantum theory
of matter: Energy, intracules and
extracules . . . . . . . . . . . . . . . 457--464
F. David Peat and
R. J. C. Brown The antisymmetrization of geminal wave
functions . . . . . . . . . . . . . . . 464--474
Stephen Rothenberg Many-electron wave functions represented
as naturally correlated pairs: I. Method
and application to H$_2$ and LiH . . . . 475--484
Joyce J. Kaufman A probable condition which a density
matrix representing a real molecule
should satisfy . . . . . . . . . . . . . 485--486
W. R. Thorson and
J. H. Choi and
R. B. Hake Reduced density matrices for
valence-bond wave functions . . . . . . 487--510
Timothy M. Wilson Lower Bounds to Eigenvalues of the
Schrödinger Equation by the Partitioning
Technique . . . . . . . . . . . . . . . 511--516
R. A. Sack An extension of the Rayleigh--Ritz
method for finding upper and lower
bounds of eigenvalues . . . . . . . . . 517--522
J. C. Slater Energy bands and Fermi surfaces . . . . 523--531
Frank Herman and
Richard L. Kortum and
Charles D. Kuglin Energy band structure of diamond, cubic
silicon carbide, silicon, and germanium 533--566
Paul M. Marcus Variational methods in the computation
of energy bands . . . . . . . . . . . . 567--588
G. W. Pratt, Jr. and
N. J. Parada Interband momentum matrix elements and a
$k \cdot p$ interpolation method applied
to PbTe . . . . . . . . . . . . . . . . 589--594
G. Dresselhaus and
M. S. Dresselhaus An effective Hamiltonian for the optical
properties of silicon and germanium . . 595--603
Frank J. Arlinghaus Energy bands in ordered beta-brass . . . 605--609
Jiro Yamashita and
Seturo Asano Band structure of KCl by Green's
function method . . . . . . . . . . . . 611--614
John W. D. Connolly A self-consistent calculation of the
energy bands in ferromagnetic nickel . . 615--618
Eric D. Thompson Spin wave dispersion and energy bands in
fcc metals . . . . . . . . . . . . . . . 619--625
Jiro Yamashita and
Seturo Asano Band structure of antiferromagnetic
chromium . . . . . . . . . . . . . . . . 627--632
R. K. Nesbet Transition metal atoms in cubic
configurations . . . . . . . . . . . . . 633--643
R. E. Watson and
M. Blume Crystal field splittings and first-order
magnetic phase transitions . . . . . . . 645--645
F. J. Blatt and
D. J. Flood and
V. Rowe and
P. A. Schroeder and
J. E. Cox Evidence of magnon-electron interaction
from transport measurements . . . . . . 647--647
Laura M. Roth Spin wave stability of the ferromagnetic
state for a narrow $s$ band . . . . . . 649--650
Takeo Izuyama and
Yasunari Kurihara Magnetic scattering of neutrons by the
itinerant electron ferromagnets at high
temperatures . . . . . . . . . . . . . . 651--660
Jean-Louis Calais Solid-state calculations in Uppsala . . 661--668
Petros N. Argyres The virial theorem for a system of
interacting particles under external
forces and constraints . . . . . . . . . 669--675
A. C. Hurley Integrated and integral
Hellmann--Feynman formulae II.
Construction of super-floating functions 677--685
C. J. Bradley and
D. E. Hughes The application of hypervirial relations
to periodic potentials . . . . . . . . . 687--701
Stig Flodmark and
Esko Blokker A computer program for calculation of
irreducible representations of finite
groups . . . . . . . . . . . . . . . . . 703--711
Josiane Serre On the subgroups contained in the
nuclear magnetic resonance symmetry
group . . . . . . . . . . . . . . . . . 713--717
Jan Linderberg London forces as an aspect of the
correlation problem in molecular solids 719--726
Raphael D. Levine On the dynamic response of impure
molecular crystals . . . . . . . . . . . 727--744
Sighart F. Fischer Collective excitation of hydrogen-bonded
ferroelectrics . . . . . . . . . . . . . 745--753
S. Svetina and
R. Blinc and
B. \vZek\vs Consistency criterion for ferroelectric
free energy cluster expansion . . . . . 755--758
E. Burstein and
M. H. Brodsky and
G. Lucovsky The dynamic ionic charge of zincblende
type crystals . . . . . . . . . . . . . 759--765
M. Lax and
B. I. Halperin Impurity band tails in degenerate
semiconductors . . . . . . . . . . . . . 767--767
Joseph Callaway and
A. James Hughes Localized defects in semiconductors . . 769--771
B. T. Matthias Three groups of superconductors . . . . 773--774
John D. Stettler and
Romas A. Shatas Electron-phonon interaction and
piezospectroscopic shifts of sharp
spectral lines in solids . . . . . . . . 775--782
J. C. Slater Correlation problems in solids . . . . . 783--789
L. Hedin and
B. I. Lundqvist and
S. Lundqvist On the single-particle spectrum of an
interacting electron gas . . . . . . . . 791--801
A. A. Broyles and
Tucson Dunn Pair-correlation functions and
correlation energies of a quantum
electron gas . . . . . . . . . . . . . . 803--809
Per-Olov O. Löwdin Eigenvalue Problem in a Linearly
Dependent Basis and the Super Secular
Equation . . . . . . . . . . . . . . . . 811--827
Yoh-Han Pao and
H. L. Frisch and
R. Bersohn Double quantum light scattering and
orientational correlations in liquids 829--837
Ralph J. Harrison On the solid--liquid phase transition 839--843
George E. Kimball Reminiscences of 1933--1935 . . . . . . 845--847
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Hirotoshi Ito and
Y. J. I'Haya The electronic structures and spectra of
proflavine, acridine orange, and their
DNA complexes . . . . . . . . . . . . . 5--21
John R. Sabin Hydrogen bonding in simple
$\pi$-electron systems I.
Pyridinium--pyridine . . . . . . . . . . 23--30
John R. Sabin Hydrogen bonding in simple
$\pi$-electron systems II.
Pyridine--pyrrol . . . . . . . . . . . . 31--36
Erkki J. Brändas Scaled AMO Calculations on the Hydrogen
Molecule. II. the $1s \sigma 2p \sigma
\,^1\Sigma_u^+$ State . . . . . . . . . 37--47
Chr. Klixbüll Jòrgensen Might the difference between Schrödinger
and Ruedenberg's local contributions to
the kinetic energy represent elastic
deformations of the electron? . . . . . 49--54
G. Diercksen Über eine Näherung zur Lösung des
``Self-consistent-field''; Verfahrens für
Systeme mit ungepaarten Elektronen. I.
Die Methode. (German) [On an
approximation for the solution of the
``self-consistent field'': Procedure for
systems with unpaired electrons. I. The
method] . . . . . . . . . . . . . . . . 55--67
Rolf Manne A note on Kaufman's overlap population
criterion for molecular stability . . . 69--71
Jaroslav Koutecký and
Sydney G. Davison Electronic states of general mixed
crystals . . . . . . . . . . . . . . . . 73--88
Franklin Prosser and
Stanley Hagstrom On the rapid computation of matrix
elements . . . . . . . . . . . . . . . . 89--99
W. A. Bingel Improved lower bounds for the
convergence radius of RS-perturbation
theory . . . . . . . . . . . . . . . . . 101--107
Marten J. Ten Hoor The ground state of atomic two-electron
systems in the independent particle
model . . . . . . . . . . . . . . . . . 109--128
Robert Rein and
Pierre Claverie and
Michael Pollak On the calculation of London--van der
Waals interactions in a monopole-bond
polarizability approximation with
application to interaction between
purine and pyrimidine bases . . . . . . 129--144
K. Sundaram and
William P. Purcell Molecular-orbital calculations on some
mesoionic compounds . . . . . . . . . . 145--157
R. Janoschek and
G. Diercksen and
H. Preuss Wellenmechanische Untersuchungen an der
Wasserstoffbrücke zwischen zwei
Berylliumatomen. (German)
[Wave-mechanical investigation of the
hydrogen bond between two beryllium
atoms] . . . . . . . . . . . . . . . . . 159--163
Robert B. Hermann Molecular-orbital calculations on
electrophilic substitution and relative
basicities in pyrrole, indole, furan,
and benzofuran . . . . . . . . . . . . . 165--177
Raymond Daudel Announcement . . . . . . . . . . . . . . 179--179
Anonymous Announcement . . . . . . . . . . . . . . 181--181
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Purnendranath Sen and
Sadhan Basu Free-electron model and triplet-state
lifetime of benzene . . . . . . . . . . 183--186
R. McWeeny and
W. Kutzelnigg Symmetry properties of natural orbitals
and geminals I. Construction of spin-
and symmetry-adapted functions . . . . . 187--203
John D. Vaughan and
David C. Fullerton and
Chin-An Chang Semiempirical molecular-orbital
calculations of the basicities of
pyrazole, imidazole, and
methyl-substituted pyrazoles and
imidazoles: Inductive model of electron
release . . . . . . . . . . . . . . . . 205--216
F. Martino Localized impurity states in the
Hartree--Fock, LCAO approximation. I . . 217--232
F. Martino Localized impurity states in the
Hartree--Fock, LCAO approximation II.
The F Center in KCI . . . . . . . . . . 233--263
Hyung Kyu Shin Inelastic molecular collisions with an
orientation-averaged interaction energy 265--279
Pill-Soon Song Electronic structures and spectra of
halogenated purines and pyrimidines II.
$\pi$-Electronic structure of
2-chloropurine and its related
derivatives . . . . . . . . . . . . . . 281--296
Pill-Soon Song Electronic structures and spectra of
halogenated purines and pyrimidines III.
$\sigma$-Electronic structure and some
comments on the mechanism of the
xanthine oxidase reaction of
2-halopurines and related analogs . . . 297--306
Bernard Levy and
Gaston Berthier Generalized Brillouin theorem for
multiconfigurational SCF theories . . . 307--319
Anonymous Announcement . . . . . . . . . . . . . . 321--321
Anonymous Books received . . . . . . . . . . . . . 323--323
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
D. C. Jain and
R. C. Sahni Transition probabilities for the
ionization of N$_2$, O$_2$, NO and CO
molecules . . . . . . . . . . . . . . . 325--332
A. M. Ermolaev and
G. B. Sochilin 2$^3$S state of helium . . . . . . . . . 333--339
Z. Gershgorn Proof of the linear independence of
properly selected projected spin
eigenfunctions . . . . . . . . . . . . . 341--347
Peter Schnupp On the total number of atomic
associations of an $N$-atomic molecule 349--357
Kenichi Fukui and
Tokio Yamabe A note on the theory of interatomic
long-range forces . . . . . . . . . . . 359--369
Robert Benesch and
Gulzari Malli X-ray and electron scattering factors
for many-electron atomic system . . . . 371--389
Erkki Brändas Scaled AMO calculations on the hydrogen
molecule. III. The $1s 2s$ $^3\Sigma$
state . . . . . . . . . . . . . . . . . 391--396
Osvaldo Goscinski and
Oktay Sinano\uglu Upper and lower bounds and the
generalized variation-perturbation
approach of many-electron theory . . . . 397--403
A. P. Jucys and
V. A. Kaminskas and
V. J. Kaveckis Application of the extended method of
calculation for atoms and ions having
the electronic configurations 1 s$^2$ 2
s$^2$ 2 p$^N$ . . . . . . . . . . . . . 405--411
H. D. Försterling and
H. Kuhn Projected electron density method of
$\pi$-electron systems II. Excited
states . . . . . . . . . . . . . . . . . 413--430
Anonymous Books received . . . . . . . . . . . . . 431--431
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Ilana Tamir and
Ruben Pauncz The spin degeneracy problem in the AMO
method . . . . . . . . . . . . . . . . . 433--444
C. George Note on the usual perturbation theory 445--451
Z. Silberman and
Z. Gershgorn and
R. Pauncz Application of the AMO method to
non-alternant systems . . . . . . . . . 453--462
Pill-Soon Song A theoretical consideration of the
spectral properties of flavin tautomers
and imino flavins . . . . . . . . . . . 463--470
W. Ko\los Recent developments in the theory of
one- and two-electron molecules . . . . 471--481
K.-F. Berggren and
B. Johansson A field theoretical description of
states with different orbitals for
different spins . . . . . . . . . . . . 483--508
D. E. Ramaker and
G. L. Hagnauer and
R. E. Carlson and
R. F. Gaetano and
H. Crain and
David M. Schrader Helium states II. Perturbation treatment
of the ground state using the
coordinates $r_<$ and $r_>$ . . . . . . . 509--520
O. Chalvet and
R. Daudel and
C. Ponce and
J. Rigaudy Mechanism of photooxidation:
Interpretation of the substituent
effects in the photooxidation of acenic
derivatives . . . . . . . . . . . . . . 521--530
Werner Kutzelnigg and
Vedene H. Smith, Jr. Open- and closed-shell states in
few-particle quantum mechanics. I.
Definitions . . . . . . . . . . . . . . 531--552
Vedene H. Smith, Jr. and
Werner Kutzelnigg Open- and closed-shell states in
few-particle quantum mechanics. II.
Classification of atomic states . . . . 553--562
Keith H. Johnson and
Marten J. Ten Hoor Errata . . . . . . . . . . . . . . . . . 563--563
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
J. B. Moffat and
H. E. Popkie Physical nature of the chemical bond II.
Valence atomic orbital and energy
partitioning studies of linear nitriles 565--597
P. Schnupp The calculation of atomic associations
using LISP . . . . . . . . . . . . . . . 599--605
C. A. Coulson and
R. B. Gerber Effects of complex-valued electronic
wave functions on nuclear motions . . . 607--640
H. Fröhlich Long-range coherence and energy storage
in biological systems . . . . . . . . . 641--649
H. Preuss Das SCF--MO--P (LCGO)-Verfahren und
seine Varianten. (German) [The
SCF--MO--P (LCGO)-method and variations] 651--662
Richard E. Brown and
Harrison Shull A configuration interaction study of the
four lowest $^1\Sigma^+$ states of the
LiH molecule . . . . . . . . . . . . . . 663--685
Purnendranath Sen and
Sadhan Basu Free-electron model for
hyperpolarizability of the
$\pi$-electron system in benzene . . . . 687--694
G. A. Gallup Factorization of the secular determinant
by constants of the motion . . . . . . . 695--706
R. Janoschek Wellenmechanische Absolutrechnung an
einer intramolekularen Radikalreaktion
an einem methyl- und
hydroxylsubstituierten ungesättigten
Kohlenwasserstoff. (German)
[Wave-mechanical ab initio calculation
in an intramolecular reaction on a
methyl- and hydroxyl-unsaturated
hydrocarbon] . . . . . . . . . . . . . . 707--713
Jean-Louis Calais Derivation of the Clebsch--Gordan
coefficients by means of projection
operators . . . . . . . . . . . . . . . 715--727
Michael T. Marron and
Johan H. Weare A Variation Principle For Energy
Differences Between States of Two
Different Hamiltonians . . . . . . . . . 729--734
William J. Taylor Uniqueness of Parseval's formula and
Born's hypothesis on probability
densities in quantum mechanics . . . . . 735--737
Anonymous Books received . . . . . . . . . . . . . 739--739
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
A. Pipano and
I. Shavitt Convergence Studies in Configuration
Interaction Calculations . . . . . . . . 741--749
Z. Gershgorn and
I. Shavitt An Application of Perturbation Theory
Ideas in Configuration Interaction
Calculations . . . . . . . . . . . . . . 751--759
Osvaldo Goscinski Upper and lower bounds to
polarizabilities and van der Waals
forces I. General theory . . . . . . . . 761--784
G. Heldmann On the formulation of spin-free quantum
chemistry . . . . . . . . . . . . . . . 785--792
Erkki Brändas Scaled AMO calculations on the hydrogen
molecule IV. General remarks . . . . . . 793--799
Arthur M. Lesk Computation of derivatives for parameter
optimization in least-squares fitting of
linear combinations of Slater-type
orbitals by Gaussians . . . . . . . . . 801--805
M. Carpentieri and
L. Porro and
G. Del Re Numerical studies for a theoretical
analysis of semiempirical LCAO--CI
methods . . . . . . . . . . . . . . . . 807--824
C. A. Coulson and
G. Doggett The electronic structure of tetrahedral
III--V compounds: The ground state of
boron nitride . . . . . . . . . . . . . 825--843
Osvaldo Goscinski and
Yngve Öhrn Coupling of Equivalent Particles in a
Field of Given Symmetry . . . . . . . . 845--856
P. Modrak Self-consistent-field method including
correlation effect for atomic systems.
Three- and four-electron atomic systems 857--866
Per-Olov O. Löwdin Studies in perturbation theory XIII.
Treatment of constants of motion in
resolvent method, partitioning
technique, and perturbation theory . . . 867--931
Anonymous Announcements . . . . . . . . . . . . . 933--933
Chr. Klixbüll Jòrgensen Book Review: \booktitleOptical
properties of ions in crystals. Edited
by: H. M. Crosswhite and H. W. Moos.
Published by: Interscience Publishers,
New York, 1967. Price: \$18.50. No. of
pages: 552} . . . . . . . . . . . . . . 935--935
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
B. Skutnik and
I. Öksüz and
O. Sinano\uglu Correlation effects in the excited
states of atoms the $1s^2 2s^n 2p^m$
configuration of carbon, nitrogen, and
oxygen . . . . . . . . . . . . . . . . . 1--11
Uzi Kaldor and
Henry F. Schaefer and
Frank E. Harris Spin-extended and
configuration-interaction studies of
first-row atoms . . . . . . . . . . . . 13--20
H. H. Michels and
F. E. Harris Valence Configuration Interaction
Calculations For Atomic Scattering . . . 21--27
Charles W. Scherr and
Frank C. Sanders Some transition moments via perturbation
methods for the helium isoelectronic
series . . . . . . . . . . . . . . . . . 29--34
D. E. Ellis Application of Diophantine integration
to Hartree--Fock and configuration
interaction calculations . . . . . . . . 35--42
Arthur A. Frost and
Robert A. Rouse and
Lee Vescelius A floating spherical Gaussian orbital
model of molecular structure V. computer
programs . . . . . . . . . . . . . . . . 43--66
Philippe Millie and
Gaston Berthier All-electron calculations of open-shell
polyatomic molecules I. SCF wave
function in Gaussians for methyl and
vinyl radicals . . . . . . . . . . . . . 67--73
Everett G. Larson An approximate wave function involving
geminals of mixed spin . . . . . . . . . 75--81
Everett G. Larson Stability of a restricted
Hartree--Fock-like wave function under
the removal of a symmetry restriction 83--87
S. B. Schneiderman Atom-molecule correlation tables for
linear (D$_{\infty h}$) and bent (C$_{2
v}$) molecular electronic states of
symmetric triatomic molecules . . . . . 89--100
Hans-Herbert Schmidtke Topological aspects of symmetric
molecules. II . . . . . . . . . . . . . 101--105
Josiane Serre Character tables of the Schrödinger
supergroups . . . . . . . . . . . . . . 107--123
Joseph O. Hirschfelder and
Phillip R. Certain Summary of exchange perturbation
calculations for H$_2$ at large
separations . . . . . . . . . . . . . . 125--135
Per-Olov Löwdin Some Comments on the Treatment of
Symmetry Properties in Perturbation
Theory . . . . . . . . . . . . . . . . . 137--150
Roy G. Gordon Error bounds for quantum-mechanical
perturbation theory . . . . . . . . . . 151--159
Peter Lindner and
Per-Olov Löwdin Upper and Lower Bounds in Second-Order
Perturbation Theory and The Unsöld
Approximation . . . . . . . . . . . . . 161--173
C. M. Rosenthal and
E. Bright Wilson, Jr. Calculation of upper and lower bounds
for eigenvalues by a boundary condition
method: The quartic oscillator, hydrogen
molecule ion, and helium atom . . . . . 175--185
Alberte Pullman A comparative study of different
all-valence-electrons calculations on
biological purines and pyrimidines . . . 187--205
Walter M. Macintyre and
Per-Olov Löwdin Electronic energy of the DNA replication
plane . . . . . . . . . . . . . . . . . 207--217
O. K. Rice On charge-transfer complexes in the
vapor phase . . . . . . . . . . . . . . 219--224
I. J. Zucker Intermolecular potentials of the inert
gases from their melting curves . . . . 225--232
K. H. Johnson Scattering model for the bound
electronic states of an impurity complex
in a crystal . . . . . . . . . . . . . . 233--242
James B. Conklin, Jr. and
Donald J. Silversmith Energy-band structure and binding
mechanism of TiC . . . . . . . . . . . . 243--255
John W. D. Connolly The energy band structure of magnetic
transition metals . . . . . . . . . . . 257--263
A. M. Boring Spin-polarized energy bands in sodium 265--268
Timothy M. Wilson Spin-polarized energy bands in
antiferromagnetic MnO . . . . . . . . . 269--276
Joseph Callaway Spin waves in metals . . . . . . . . . . 277--283
T. L. Loucks Fermi surfaces and periodic moment
arrangements . . . . . . . . . . . . . . 285--290
Sydney G. Davison Recent work in the molecular-orbital
theory of surface states . . . . . . . . 291--301
S. G. Davison and
Y. C. Cheng Surface and interface states of
composite crystals . . . . . . . . . . . 303--311
S. G. Davison and
Y. C. Cheng Two-electron theory of surface and
impurity states . . . . . . . . . . . . 313--322
Romas A. Shatas and
C. Alton Coulter Constants of motion in an interacting
electron-lattice system . . . . . . . . 323--332
G. Dresselhaus and
M. S. Dresselhaus Interpolation methods for phonon spectra
in crystals . . . . . . . . . . . . . . 333--345
A. Brooks Harris The effect of phonon interactions on the
orientational state of H$_2$ . . . . . . 347--357
Bernd T. Matthias Recent discoveries in superconductivity 359--361
Charles M. Bowden Boundedness of linear operators in the
space $l^2$ . . . . . . . . . . . . . . 363--371
Herbert Jehle The relationship of flux quantization to
charge quantization and the fine
structure constant . . . . . . . . . . . 373--375
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Purnendranath Sen and
Sadhan Basu Free-electron model for anisotropy of
$\pi$-electron polarizability in benzene 1--2
J.-M. Leclercq Exposé d'une méthode de détermination des
orbitales virtuelles pour les
interactions de configurations.
Application \`a l'etat fondamental de
l'atome de béryllium. (French)
[Description of a method for determining
virtual orbitals for configuration
interaction] . . . . . . . . . . . . . . 3--11
M. N. Adamov and
M. D. Balmakov and
T. K. Rebane Accurate variational calculation of
upper and lower bounds of dispersion
interaction constant of two hydrogen
atoms . . . . . . . . . . . . . . . . . 13--15
M. Asgar Ali and
Richard J. S. Crossley Transition probability and oscillator
strength by perturbation theory: 1s 3p
$^{1,3}$P -- 1s 3d$^{1,3}$D transition
in helium isoelectronic sequence . . . . 17--24
Rudolf Seiler A remark on the Born--Oppenheimer
approximation . . . . . . . . . . . . . 25--32
Robert A. Sallavanti and
Donald D. Fitts A semiempirical SCF--LCAO--MO treatment
of some oxygen- and nitrogen-containing
heterocyclic molecules . . . . . . . . . 33--43
E. Gianinetti and
G. F. Majorino and
E. Rusconi and
M. Simonetta Configuration interaction study of H$_2$
and H$_3$ systems . . . . . . . . . . . 45--56
P. S. C. Wang Error bounds for the overlap of
approximate wave functions . . . . . . . 57--66
Ian H. Hillier and
John F. Wyatt On partitioning the overlap charge
density in self-consistent charge
molecular-orbital calculations . . . . . 67--71
Joseph Levy Une théorie adiabatique de la relaxation
spin-réseau. (French) [An adiabatic
theory of spin-lattice relaxation] . . . 73--78
J. C. Packer and
J. S. Avery and
J. Ladik and
G. Biczó The first excited triplet states of the
nucleotide bases calculated with
different semiempirical SCF schemes . . 79--92
R. Lefebvre and
R. F. Prat Études en méthode de Hartree--Fock avec
projection. I. Fonctions propres de
S$^2$. Evaluation de l'énergie. (French)
[Studies of the projective Hartree--Fock
method. I. Eigenfunctions of S$^2$.
Energy evaluation] . . . . . . . . . . . 93--105
Norman Cressy and
K. R. Miller and
Klaus Ruedenberg Compact natural orbital expansions for
the helium ground state . . . . . . . . 107--113
P. Swanstròm and
R. Janoschek and
H. Preuss Wellenmechanische absolutrechnung am
HeHHe$^+$. (German) [Wave-mechanical ab
initio calculation of HeHHe$^+$] . . . . 115--121
H. Preuss Zur Eindeutigkeit der Darstellungen von
Energiehyperflachen. (German) [On the
uniqueness of the representations of
energy surfaces] . . . . . . . . . . . . 123--130
H. Preuss Zur konstruktion von energiehyperflächen.
(German) [On the construction of energy
surfaces] . . . . . . . . . . . . . . . 131--139
W. A. Bingel and
R. Ahlrichs Best lower bounds for the convergence
radius of RS-perturbation theory . . . . 141--143
Anonymous Announcments . . . . . . . . . . . . . . 145--145
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
J. \vCí\vzek and
J. Paldus and
L. \vSroubková Cluster expansion analysis for
delocalized systems . . . . . . . . . . 149--167
M. H. Lloyd and
L. M. Delves On the least squares procedure for
atomic calculations . . . . . . . . . . 169--184
Marie-José Mantione Polarization contribution to the dipole
moment and infrared spectrum intensity
of the benzene--iodine complex . . . . . 185--194
G. G. Hall and
J. Hyslop and
D. Rees A minimum principle for atomic systems
allowing the use of discontinuous wave
functions . . . . . . . . . . . . . . . 195--204
G. Bessis and
P. Espagnet and
S. Brato\vz Theory of biorbitals. Study of
conjugated systems in their ground and
excited electronic states . . . . . . . 205--218
G. Shaw Some calculations on the hydrogen bond:
The system LiH $\cdot$ Li$^+$ . . . . . 219--224
M. K. Orloff and
J. S. Brinen Zero-field splitting in phosphorescent
triplet states of aromatic hydrocarbons
IV. Phenyl naphthalenes . . . . . . . . 225--230
L. L. Boyle The symmetry of molecular polarization
tensors . . . . . . . . . . . . . . . . 231--243
Paul G. Seybold Book Review: \booktitleReactivity of the
photoexcited organic molecule.
Proceedings of the Thirteenth Conference
on Chemistry at the University of
Brussels, October 1965. Published by:
Interscience Publishers, London, New
York, Sydney, 1967. Price: \$15} . . . . 245--246
Per-Olov Löwdin Book Review: \booktitleSelected
scientific papers of Egil A. Hylleraas.
Edited by: John Midtdal, Harald
Wergeland, and Knut Thalberg. Published
by: NTH Press, Trondheim, Norway, 1968.
Price: \$27 for both volumes} . . . . . 246--246
Jean-Louis Calais Book Review: \booktitleApplied group
theory. Author: G. G. Hall. Published
by: Longmans, Green and Co, London,
1967. Price: 25 s. (paperback). No. of
pages: 135 . . . . . . . . . . . . . . . 246--247
Bernard Levy and
Gaston Berthier Generalized Brillouin theorem for
multiconfigurational SCF theories . . . 247--247
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
M. Tomá\vsek and
J. Koutecký Nature of the chemisorption bond on
semiconductor surfaces . . . . . . . . . 249--267
Herbert Jehle The relationship of flux quantization to
charge quantization and the fine
structure constant . . . . . . . . . . . 269--287
Arthur M. Lesk Expansion of linear combinations of
Slater-type orbitals in eigenfunctions
of the three-dimensional isotropic
harmonic oscillator . . . . . . . . . . 289--295
G. B. Sochilin On the behaviour of the wave function
for the 2$^3$S state of the two-electron
atom in the region where both
electron--nuclear distances are small 297--301
Pill-Soon Song Theoretical considerations of the
electronic spectra of methyl flavins . . 303--316
U. Landman Long-range interactions between atoms
and charges by double-perturbation
treatment . . . . . . . . . . . . . . . 317--325
R. F. W. Bader and
H. J. T. Preston The kinetic energy of molecular charge
distributions and molecular stability 327--347
Pierre Claverie Study of the convergence radius of the
Rayleigh--Schrödinger perturbation series
for the delta-function model of H . . . 349--370
F. Weinhold Remark on lower bounds to eigenvalues 371--373
A. Litinskij and
R. Rakauskas and
J. Batar\=uas and
J. Glembockis An extended Wolfsberg--Helmholz
calculation on europium
tetraacetylacetonate . . . . . . . . . . 373--376
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
M. García Sucre Dim\`eres composés de molecules dont
l'excitation électronique entraine un
déplacement de la configuration nucléaire
d'équilibre accompagné d'un changement de
constante de force. (French) [Dimers
composed of molecules whose excitation
electronic results in a shift of
equilibrium nuclear configuration with a
change of force constant] . . . . . . . 377--396
Bhairav D. Joshi and
K. L. Kapoor Molecular correlation integrals. Two
center one electron integrals containing
a function of interparticle distance in
one center expansion approximation . . . 397--415
P. Smet Théorie quantique du pouvoir rotatoire
magnétique des molecules diamagnétiques.
I. Formalisme general. (French) [Quantum
theory of magnetic rotatory power of
diamagnetic molecules. I. General
formalism] . . . . . . . . . . . . . . . 417--444
Adarsh Deepak and
Victor Dulock and
Billy S. Thomas and
Harold V. McIntosh Symmetry adapted functions belonging to
the Dirac groups . . . . . . . . . . . . 445--483
A. A. Berezin Semiempirical approach to the problem of
the radiative lifetime of the excited
F-color center . . . . . . . . . . . . . 485--487
Bernard J. Laurenzi Note on two-center Fourier transforms 489--492
Norman Cressy and
Klaus Ruedenberg Expansion of $r_{12}$ and $r$ in terms
of analytical functions . . . . . . . . 493--501
R. F. Prat and
R. Lefebvre Etudes en méthode de Hartree--Fock avec
projection \ldots II. La fonction d'onde
exacte d'un syst\`eme de deux électrons
dans un état $^1$S comme projection d'un
déterminant de Slater. (French) [Studies
of the projective Hartree--Fock method.
II. The exact wavefunction for a
two-electron system in a $^1$S state as
a projection of a Slater determinant] 503--511
Joseph Kouba and
Yngve Öhrn On the Projection of Many-Electron Spin
Eigenstates . . . . . . . . . . . . . . 513--521
Harrison Shull The calculation of matrix elements for
valence bond functions . . . . . . . . . 523--534
Anonymous Announcement . . . . . . . . . . . . . . 535--535
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Pierre Claverie and
Robert Rein Theory of intermolecular interactions:
The long range terms in the
dipole--dipole, monopoles--dipole, and
monopoles--bond polarizabilities
approximations . . . . . . . . . . . . . 537--551
Augusto Rastelli and
Giuseppe Del Re On the choice and definition of atomic
orbital-bases. II. Promoted Slater
orbitals and best-atom hydrogen-like
orbitals . . . . . . . . . . . . . . . . 553--568
Andrzej J. Sadlej Vibronic absorption spectrum of the
ethylene dimer . . . . . . . . . . . . . 569--580
Norman W. Bazley and
David W. Fox Bounds for eigenfunctions of
one-electron molecular systems . . . . . 581--586
Norman Bazley and
David W. Fox Lower bounds to eigenvalues of quantum
mechanical systems . . . . . . . . . . . 587--592
P. Smet Théorie quantique du pouvoir rotatoire
magnétique des molécules diamagnétiques.
II. Applications. (French) [Quantum
theory of magnetic rotatory power of
diamagnetic molecules. II. Applications] 593--610
Purnendranath Sen and
Sadhan Basu Free-electron model for electronic
spectra of benzene . . . . . . . . . . . 611--619
L. Seprödi and
G. Biczó and
J. Ladik The effect of electric field on the
electronic structure of DNA. I.
Calculation of the polarizability and of
the permanent dipole moment for the
nucleotide bases and base pairs . . . . 621--634
E. Weltin Convergent iterative solutions for the
lowest state of a system with large
perturbations . . . . . . . . . . . . . 635--650
Joe Loter and
Ralph E. Christoffersen Quadratically convergent iteration
procedure for geminal determinations . . 651--661
Esko Blokker The hydrogen atom in a cubic field of
electric dipoles . . . . . . . . . . . . 663--681
F. Peradejordi and
R. Domingo and
J. I. Fer\'nndez-Alonso Theoretical study of the derivative
hydrocarbons of biphenylene. I.
Electronic spectrum of the biphenylene 683--698
C. J. Bradley and
D. E. Hughes Off-Diagonal hypervirial relations . . . 699--710
A. Wallis and
D. L. S. McElwain and
H. O. Pritchard The Variation Method and the Algebraic
Eigenvalue Problem . . . . . . . . . . . 711--722
R. Gáspár Many-Electron problems. II. Energy
expansions and internal fields . . . . . 723--730
Joseph O. Hirschfelder Formal Rayleigh--Schrödinger Perturbation
Theory For Both Degenerate and
Non-Degenerate Energy States . . . . . . 731--748
Anonymous Announcement . . . . . . . . . . . . . . 749--749
Anonymous Announcement . . . . . . . . . . . . . . 750--750
H. H. Michels and
F. E. Harris Valence configuration interaction
calculations for atomic scattering . . . 751--751
F. Weinhold Remark on lower bounds to eigenvalues 751--751
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
G. Doggett The distribution of electronic charge in
the ground state of cubic boron nitride 753--762
S. Malinowski On uncoupled approximation with
approximate form of the Hartree--Fock
operator . . . . . . . . . . . . . . . . 763--766
Manuel Berrondo and
Per-Olov Löwdin The projection operator for a space
spanned by a linearly dependent set . . 767--780
Lawrence N. Craft Symmetry effects in the radiation
damping of degenerate states . . . . . . 781--793
Maurice Kibler Energy levels of paramagnetic ions:
Algebra. II . . . . . . . . . . . . . . 795--822
A. Schweig Long range intermolecular forces between
conjugated systems . . . . . . . . . . . 823--849
Peter Schuster LCAO--MO studies on hydrogen bonding:
The interaction between carbonyl and
hydroxyl groups . . . . . . . . . . . . 851--871
F. Fratev and
R. Janoschek and
H. Preuss Wellenmechanische Behandlung der
Protonisierung des Äthylens unter
Berücksichtigung aller Elektronen.
(German) [Wave-mechanical treatment of
protonation of ethylene considering all
electrons] . . . . . . . . . . . . . . . 873--879
P. Swanstròm and
R. Janoschek and
H. Preuss Wellenmechanische Absolutberechnung
Schwingungsspektroskopischer Daten am
Äthylen. (German) [Wave-mechanical ab
initio calculation: Vibrational data for
ethylene] . . . . . . . . . . . . . . . 881--887
R. Janoschek and
H. Preuss Wellenmechanische untersuchungen am
2-Buten unter Berücksichtigung aller
Elektronen. (German) [Wave-mechanical
investigations of 2-butene including all
electrons] . . . . . . . . . . . . . . . 889--891
S. I. Kubarev and
M. I. Shedrin A model calculation of protonic mobility
in ice . . . . . . . . . . . . . . . . . 893--901
D. P. Craig and
E. A. Power The asymptotic Casimir--Polder potential
from second-order perturbation theory
and its generalization for anisotropic
polarizabilities . . . . . . . . . . . . 903--911
A. P. Jucys and
A. A. Bandzaitis and
J. J. Grudzinskas Theory of two shells of atomic electrons
using non-orthogonal radial orbitals . . 913--930
A. P. Jucys and
E. P. Na\vslenas Extended method of calculation for two
shells of atomic electrons having the
same orbital quantum number . . . . . . 931--943
Lucjan Piela Long-range interactions in the ground
and two excited states of the HeH$^+$
molecule . . . . . . . . . . . . . . . . 945--968
Howard J. Foster Fermi surfaces and electron--impurity
interactions in simple metals . . . . . 969--981
J.-M. André and
G. Leroy Electronic structure of graphite . . . . 983--999
A. P. Jucys and
Z. B. Rudzikas and
A. J. Savukynas Mirror reflection symmetry and the phase
relations for partially and almost
filled shells of equivalent atomic
electrons . . . . . . . . . . . . . . . 1001--1012
J.-M. André and
M. Cl. André and
G. Leroy and
J. Weiler Theoretical study of isoelectronic
systems: Diazomethane, ketene and allene 1013--1025
Christine M. Farmer Laplace transform wave functions . . . . 1027--1043
K. M. S. Saxena and
Gulzari Malli Spin-other-orbit and spin-orbit
interactions in $f^2$ and $f^3$ electron
configurations . . . . . . . . . . . . . 1045--1054
E. Kochanski and
A. Pullman Zero-field splitting parameters in
heterocyclic molecules II. Calculations
using SCF, SCF CM and UHF wave functions 1055--1058
P. A. Braun and
T. K. Rebane Improved variational bound for the
overlap . . . . . . . . . . . . . . . . 1058--1061
T. K. Rebane and
P. A. Braun Variational lower bound for the
polarizability of the ground state . . . 1061--1064
Osvaldo Goscinski Bounds to the overlap . . . . . . . . . 1064--1066
Gail Wilson and
Harris J. Silverstone Rational function approximation for
atomic and molecular wave functions . . 1067--1068
Erkki Brändas Book Review: \booktitleFoundations of
quantum chemistry. Author: T. E.
Peacock. Published by: John Wiley & Sons
Ltd., London, New York, Sydney, Toronto,
1968. Price: \$6.50. No. of pages: 162} 1069--1070
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Torgny Segerstedt Opening Address at the Henry Eyring
Symposium . . . . . . . . . . . . . . . 1--2
Robert S. Mulliken Introduction of the Honorary President
of the Symposium . . . . . . . . . . . . 3--3
Henry Eyring Models in research . . . . . . . . . . . 5--15
Joseph O. Hirschfelder Coordinates Which Diagonalize the
Kinetic Energy of Relative Motion . . . 17--31
G. Ludwig Hofacker Later developments of Eyring's ideas of
the activated complex . . . . . . . . . 33--37
Herbert Jehle Comments in relation to the discussion
on transition rates . . . . . . . . . . 39--39
R. B. Bernstein New experimental challenges for the
theorist in reaction kinetics . . . . . 41--45
Philip Empedocles Range relaxation 2. Determination of a
reaction coordinate over an energy
surface of several dimensions . . . . . 47--62
William A. Goddard III and
Robert C. Ladner The optimum orbitals for the H$_2$ $+$ D
$\leftrightarrow$ H $+$ HD exchange
reaction . . . . . . . . . . . . . . . . 63--66
L. C. Cusachs and
M. Krieger and
C. W. Mccurdy Conservation of molecular orbital
configuration in chemical reactions . . 67--74
Herbert Jehle Remarks on the problem of morphogenetic
movements in the development of embryos 75--82
Bernard Pullman Conjugated systems in biology . . . . . 83--102
Bernard Pullman and
Ernst D. Bergmann and
Hannah Weiler-Feilchenfeld and
Zohar Neiman Tautomeric forms of purines resulting
from proton shifts between nitrogens
N$_7$ and N$_9$ . . . . . . . . . . . . 103--111
Jose R. De La Vega and
Yeong Fang and
Edward F. Hayes Rotational barriers: Comparison of
semiempirical and ab initio quantum
mechanical calculations . . . . . . . . 113--117
Yoh-Han Pao and
J. R. Onstott Reflection circular dichroism of
naturally optically active substances 119--128
Daniel W. Miles and
Warren H. Inskeep and
Morris J. Robins and
Michael W. Winkley and
Roland K. Robins and
H. Eyring Circular dichroism of nucleoside
derivatives. VII. The electronic
structure and spectra of some simple
nucleoside derivatives . . . . . . . . . 129--145
F. M. Loxsom Optical rotation of helical polymers:
End effects . . . . . . . . . . . . . . 147--152
Kunitsugu Soda and
Akiyoshi Wada Rayleigh-line broadening in the
scattered light from chemically reacting
media . . . . . . . . . . . . . . . . . 153--156
Albert Szent-Györgyi Energy transport and DA interactions . . 157--168
D. F. Bradley Quantum biology: Solution effects . . . 169--178
E. Clementi Study of the electronic structure of
molecules. XI. Comments on some present
aspects and tentative extrapolations . . 179--205
Joyce H. Corrington and
Louis Chopin Cusachs Charge separation in a heteronuclear
molecule: II, effects on calculated
molecular properties . . . . . . . . . . 207--222
Keith R. Roby and
Oktay Sinano\uglu On the performance and parameter
problems of approximate molecular
orbital theory, with comparative
calculations on the carbon monoxide
molecule . . . . . . . . . . . . . . . . 223--236
G. G. Hall and
W. Rodwell The electrostatic interaction between
TCQ and DNA . . . . . . . . . . . . . . 237--240
Karl Jug On invariant procedures in approximate
SCF MO theories . . . . . . . . . . . . 241--249
Marshall D. Newton Self-consistent molecular orbital
calculations by least-squares projection
of 2-center charge distributions . . . . 251--255
John R. Sabin and
Sighart Fischer and
G. L. Hofacker SCF Calculation for proton-phonon
coupling in a linear model of ice . . . 257--263
D. Henderson and
J. A. Barker and
S. Kim Theory of the liquid state . . . . . . . 265--292
A. A. Broyles and
A. A. Barker and
Tucson Dunn and
M. A. Pokrant Methods for computing distribution
functions for electrons and nuclei in
fluids . . . . . . . . . . . . . . . . . 293--305
C. O. Hill and
S. H. Lin Quenching of phosphorescence by
paramagnetic molecules in rigid media. I 307--314
S. H. Lin and
D. Tweed The heavy atom effect on the
phosphorescence of aromatic
hydrocarbons. I . . . . . . . . . . . . 315--324
J. I. Steinfeld Slow Vibrational Relaxation in Liquids 325--325
Gerald Farmer Comment on time-resolved spectra of
organic dye lasers . . . . . . . . . . . 327--327
Russell T. Pack and
John S. Dahler Asymptotic evaluation of WKB matrix
elements . . . . . . . . . . . . . . . . 329--329
Per-Olov Löwdin Some comments on the periodic system of
the elements . . . . . . . . . . . . . . 331--334
Harriman H. Dash A quantum table of the periodic system
of elements . . . . . . . . . . . . . . 335--340
Torgny Segerstedt Can biology, chemistry and physics be
reduced into moral and social
philosophy? or the duty of scholars to
cooperate . . . . . . . . . . . . . . . 341--345
Walter M. Elsasser Can biology be reduced into chemistry
and physics, and vice versa? . . . . . . 347--348
Per-Olov Lowdin Introduction . . . . . . . . . . . . . . iv--x
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Hugh P. Kelly Atomic properties calculated by
many-body theory . . . . . . . . . . . . 349--358
M. A. Ali Theoretical Hartree--Fock multiplet
strength for transitions between excited
quartet states of Ne$^+$ isoelectronic
sequence . . . . . . . . . . . . . . . . 359--366
N. C. Dutta and
T. Ishihara and
C. Matsubara and
T. P. Das Many-body approach to the properties of
interacting atoms . . . . . . . . . . . 367--380
William A. Cooney Note concerning conclusions from
integral Hellmann--Feynman theorem
calculations . . . . . . . . . . . . . . 381--382
E. Brändas and
O. Goscinski Is second-order perturbation theory
sufficient to treat second-order
properties? . . . . . . . . . . . . . . 383--390
P. Westhaus and
O. Sinano\uglu The structure and transformation
properties of correlation functions for
open shell states of molecules in
non-orthogonal AO as well as in MO bases 391--411
Robert Benesch and
Vedene H. Smith, Jr. Correlation effects in X-ray and
electron scattering . . . . . . . . . . 413--421
Ray Pepinsky Exchange scattering of slow electrons by
antiferromagnetic surface structures . . 423--445
R. A. Bonham and
M. Fink and
D. A. Kohl and
E. M. A. Peixoto The measurement of charge densities by
diffraction techniques . . . . . . . . . 447--459
Frank E. Harris and
H. H. Michels Comparison of configuration-interaction
methods for F$_2$ . . . . . . . . . . . 461--467
Sandra Z. Moody and
Charles L. Beckel Theoretical determination of
vibration-rotation properties for the
B\,$^1\Sigma^+_u$ state of H$_2$ . . . . 469--478
P. Sutton and
P. Bertoncini and
G. Das and
T. L. Gilbert and
Arnold C. Wahl and
O. Sinano\uglu Methods for correlating molecules and
some optimized valence configuration
results on the diatomic molecules
Li$_2$, Be$_2$, B$_2$, C$_2$, N$_2$,
F$_2$, BN, BeO, LiF, HeNe, CO, and BF 479--497
Arnold C. Wahl and
P. Bertoncini and
K. Kaiser and
R. Land Bison: A new instrument for the
experimentalist . . . . . . . . . . . . 499--512
Jess Thompson and
Michael Povich and
Boris Musulin Molecular screening and spectroscopic
constants . . . . . . . . . . . . . . . 513--518
James L. Gole and
Edward F. Hayes Molecular bonding in FO$_2$ and ClO$_2$ 519--525
Bòrge Bak Structure and vibrational frequencies of
lithium cyanide from calculations of
Hartree--Fock energies . . . . . . . . . 527--528
George S. Handler and
Hubert W. Joy The prediction of molecular geometry.
CH$_4$$^+$ . . . . . . . . . . . . . . . 529--531
Per-Olov Löwdin and
Osvaldo Goscinski The Exchange Phenomenon, the Symmetric
Group, and the Spin Degeneracy Problem 533--591
William A. Goddard III The symmetric group and the spin
generalized SCF method . . . . . . . . . 593--600
John J. Sullivan Some formal comments on spin projected
Hartree--Fock theory . . . . . . . . . . 601--606
John H. Young Nonadiabatic interactions . . . . . . . 607--613
J. I. Steinfeld Appearance of long-range interatomic
forces in molecular potential curves . . 615--616
C. M. Bowden and
H. C. Meyer and
P. L. Donoho Spin-1 formalism for transitions within
a non-Kramers doublet . . . . . . . . . 617--624
Richard C. Raffenetti and
Klaus Ruedenberg Parametrization of an orthogonal matrix
in terms of generalized Eulerian angles 625--634
John D. Stettler and
Romas A. Shatas Bond stretch in diatomic vibrotors
induced by rotational-vibrational
interaction . . . . . . . . . . . . . . 635--640
Erik W. Thulstrup Assignment of the Lowest Electronic
Transitions in Benzene, C$_6$H$_6$ . . . 641--649
Sighart Fischer On the sigma--pi separability problem 651--657
G. G. Hall The one-particle Green's function and
the evaluation of ionization potentials 659--660
D. J. Klein and
R. W. Kramling The symmetry of reduced density
matrices. I. General algebraic approach
and permutational symmetry . . . . . . . 661--674
D. J. Klein The symmetry of reduced density
matrices. II. Spin-free quantum
chemistry and point group symmetry . . . 675--688
Darwin W. Smith and
Everett G. Larson and
Robert C. Morrison On the interpretative aspects of
second-order reduced density matrices 689--696
Per-Olov Löwdin and
Tiong-Koon Lim Calculation of lower bounds to energy
eigenvalues by reduced density matrices
and the representability problem . . . . 697--702
George S. Handler On the energy of a Thomas--Fermi system 703--706
Everett G. Larson Specification of an orbital Hilbert
space using a minimal number of
parameters . . . . . . . . . . . . . . . 707--714
Stephen Rothenberg and
With Peter Kollman and
Maurice E. Schwartz and
Edward F. Hayes and
Leland C. Allen Mole. A system for quantum chemistry I.
General description . . . . . . . . . . 715--725
J. C. Slater The self-consistent field for crystals 727--746
J. H. Wood Atomic SCF calculations for the first
transition series . . . . . . . . . . . 747--755
Timothy M. Wilson A Study of the Electronic Structure of
the First-Row Transition-Metal Compounds 757--774
David J. Mcnaughton and
Vedene H. Smith, Jr. An investigation of the Kohn--Sham and
Slater approximations to the
Hartree--Fock exchange potential . . . . 775--788
D. J. Stukel and
R. N. Euwema and
T. C. Collins Comparison of various exchange
potentials in self-consistent OPW energy
band calculations for cubic ZnS and ZnSe 789--796
P. M. Raccah and
V. E. Henrich Experimental comparison of Hartree--Fock
and Slater exchange potentials in
aluminum from the charge density point
of view . . . . . . . . . . . . . . . . 797--800
G. S. Painter and
D. E. Ellis A direct numerical method for the energy
band problem: Preliminary results for Li 801--805
John W. D. Connolly Excited states in metallic Al . . . . . 807--812
K. H. Johnson and
J. W. D. Connolly The electronic structures of cesium
chloride type intermetallic compounds I.
Preliminary energy bands of $\beta'$AuZn
and $\beta'$NiAl . . . . . . . . . . . . 813--825
F. Herman and
I. B. Ortenburger and
J. P. Van Dyke A method for improving the physical
realism of first-principles band
structure calculations . . . . . . . . . 827--846
Mojmír Tomá\vsek Complex band structure and localized
states on solid surfaces . . . . . . . . 847--848
Mojmír Tomá\vsek Field Theoretical Approach to a
Correlation Model in Solids . . . . . . 849--850
T. A. Kaplan and
Petros N. Argyres Some applications of the thermal
single-determinant approximation . . . . 851--855
M. Pollak and
A. Sagar A note on the pressure dependence of the
ionization energies of some donor states 857--864
B. Johansson and
K.-F. Berggren Itinerant antiferromagnetism in an
infinite linear chain . . . . . . . . . 865--865
M. L. Glasser and
S. G. Davison Analytic solution of the Dirac equation
for the Kronig--Penney potential . . . . 867--877
L. A. Girifalco Some comments on Wannier functions in
metallic cohesion . . . . . . . . . . . 879--879
Hans R. Fankhauser On the dynamics of crystals with
molecular impurity centers. I.
Compatibility conditions . . . . . . . . 881--901
Bernd T. Matthias Recent results with new superconductors 903--904
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
O. Goscinski and
Y. Öhrn and
A. Norman Jette and
E. Lombardi and
R. Ritter and
L. Jansen Errata: Coupling of Equivalent Particles
in a Field of Given Symmetry . . . . . . 1039--1043
Anonymous Participants in the Sanibel Symposium
14--19 January 1963 . . . . . . . . . . 416--420
Per-Olov Löwdin International Symposium on Atomic and
Molecular Quantum Mechanics: Proceedings
in Honor of Professor Egil A. Hylleraas
and arranged by the University of
Florida at Sanibel Island, 14--19
January 1963: Introduction . . . . . . . 415--415