Last update:
Wed Nov 8 11:00:37 MST 2023
Osvaldo Goscinski and
Yngve Öhrn Coupling of Equivalent Particles in a
Field of Given Symmetry . . . . . . . . 845--856
A. C. Wahl and
P. Bertoncini and
K. Kaiser and
R. Land BISON: a New Instrument for the
Experimentalist . . . . . . . . . . . . 499
J. Thompson and
M. Povich and
B. Musulin Molecular Screening and Spectroscopic
Constants . . . . . . . . . . . . . . . 513
D. W. Smith and
E. G. Larson and
R. C. Morrison On the Interpretative Aspects of
Second-Order Reduced Density Matrices 689
P. O. Löwdin and
T. K. Lim Calculation of Lower Bounds to Energy
Eigenvalues by Reduced Density Matrices
and the Representability Problem . . . . 697
J. C. Slater The Self-Consistent Field For Crystals 727 (or 158--??)
Ronald J. White and
D. E. Ramaker and
David M. Schrader Comment on a perturbation treatment of
the ground state of two-electron atoms
using the coordinates $r_<$ and r$_>$ . . 1--3
G. G. Hall and
J. Hyslop and
D. Rees A minimum principle for molecular
systems allowing the use of
discontinuous wave functions . . . . . . 5--20
M. Nakayama and
Y. J. I'Haya A multi-configuration LCAO--MO study for
complex unsaturated molecules. I.
General theory and its application to
the benzene anion . . . . . . . . . . . 21--42
M. Nakayama and
Y. J. I'Haya A multi-configuration LCAO--MO study for
complex unsaturated molecules. II.
Application to the benzene cation . . . 43--55
Yuri A. Kruglyak and
I. I. Ukrainsky Study of the electronic structure of
alternant radicals by the DODS method 57--72
V. A. Kuprievich and
Yuri A. Kruglyak and
E. V. Mozdor Full configuration interaction for the
benzyl radical . . . . . . . . . . . . . 73--87
T. Vladimiroff Small, simultaneous adjustments of
orbital exponents in LCAO--MO--SCF
calculations using self-consistent
perturbation theory . . . . . . . . . . 89--95
N. G. Mukherjee and
R. McWeeny Multi-configuration SCF calculations on
LiH . . . . . . . . . . . . . . . . . . 97--107
A. N. Men and
V. I. Cherepanov and
D. S. Farberov and
V. Ja. Mitrofanov and
Gr. I. Chufarov Group-theoretical method for determining
permitted terms of the electronic states
of polyatomic molecules taking account
of spin-orbit interaction . . . . . . . 109--119
Anonymous Announcements . . . . . . . . . . . . . 121--121
Anonymous Books received . . . . . . . . . . . . . 123--124
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Göran Karlsson Self-consistent pseudo-eigenvalue
equations in parametric charge-dependent
MO methods . . . . . . . . . . . . . . . 127--138
P. K. Mukherjee and
S. Sengupta and
A. Mukherji Self-consistent calculation of excited
$^1$P state wave functions of atoms . . 139--147
Reinhart Ahlrichs Die Konvergenz der Brillouin--Wigner
Störungsrechnung. (German) [Convergence
of the Brillouin--Wigner perturbation
calculation] . . . . . . . . . . . . . . 149--172
R. D. Harcourt Valence structures for N$_2$O$_4$. III 173--189
Martin Klessinger Self-consistent group calculations on
polyatomic molecules V. Molecules with a
double or triple bond . . . . . . . . . 191--202
I. H. Hillier and
V. R. Saunders Ab initio calculations, using a small
Gaussian basis set, of the electronic
structure of the sulphate ion . . . . . 203--215
Peter Lindner Lower bounds for $\epsilon_2$ in the
$1/z$-expansion for heliumlike ions . . 217--218
Anonymous Books received . . . . . . . . . . . . . 219--221
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Albert K. Q. Siu and
Ernest R. Davidson A study of the ground state wave
function of carbon monoxide . . . . . . 223--243
M. T. Marron and
N. C. Handy and
R. G. Parr and
H. J. Silverstone Solution of the Hartree--Fock problem by
expansion onto nested bases . . . . . . 245--255
E. Weltin Brackets to the eigenvalues of the
Schrödinger equation, part 1. Tridiagonal
matrices . . . . . . . . . . . . . . . . 257--270
Rudolf Polák Optimum hybrid orbitals in localized
orbitals . . . . . . . . . . . . . . . . 271--287
Göran Karlsson Hartree--Fock MO--LCAO equations with
charge-dependent atomic integrals . . . 289--295
B. Levy Molecular MC--SCF calculations . . . . . 297--313
A. Michael Boring Self-consistent spin-polarized energy
bands of sodium . . . . . . . . . . . . 315--332
A. P. Jucys and
V. J. Stasiukaitis Inter-level differences in iron group
atomic systems in the extended method of
calculation . . . . . . . . . . . . . . 333--335
T. A. Claxton Ab initio UHF calculations on the vinyl
radical . . . . . . . . . . . . . . . . 337--339
A. P. Jucys and
A. A. Bandzaitis and
J. J. Grudzinskas Theory of Two Shells of Atomic Electrons
Using Non-Orthogonal Radial Orbitals . . 341--341
Göran Karlsson Self-consistent pseudo-eigenvalue
equations in parametric charge-dependent
MO methods . . . . . . . . . . . . . . . 341--342
Hans R. Fankhauser On the Dynamics of Crystals with
Molecular Impurity Centers. I.
Compatibility Conditions . . . . . . . . 342--345
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Kunal Ghosh and
Subirnath Bhattacharyya and
Purnendranath Sen Theoretical calculations on
$\sigma$-systems, part 1: Ethers and
chloro-substituted ethers . . . . . . . 347--353
P. Van Leuven Gaussian overlap approximation in the
projected Hartree--Fock method . . . . . 355--363
M. A. Robb and
I. G. Csizmadia The generalized separated electron pair
model. 1. An application to NH$_3$ . . . 365--387
L. L. Boyle Determination of the non-zero components
of property tensors in environments of
low symmetry . . . . . . . . . . . . . . 389--395
A. Tallet and
M. Garcia-Sucre and
Et. R. Lefebvre Le couplage vibronique dans une chaine
linéaire de molecules etudié par une
méthode auto-cohérente. (French) [Vibronic
coupling in a linear chain of molecules
studied by a self-consistent field
method] . . . . . . . . . . . . . . . . 397--411
L. L. Boyle Fifth-rank molecular polarization
tensors . . . . . . . . . . . . . . . . 413--425
Andrzej Witkowski and
Marek Zgierski Decoupling conditions for the vibronic
equation in dimers . . . . . . . . . . . 427--429
K. E. Banyard and
C. C. Baker Molecular formation and electron
correlation in HeH$^+$ . . . . . . . . . 431--450
Anonymous Announcements . . . . . . . . . . . . . 451--452
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Peter D. Robinson and
Saul T. Epstein On energy bounds derived from the
conjugate eigenvalue problem . . . . . . 453--463
R. K. Moitra and
P. K. Mukherjee and
S. Sengupta A study of dynamic quadrupolar and
octupolar excitations and calculations
on excited $d$ and $f$ states of atom
and ions: He-sequence . . . . . . . . . 465--486
P. F. Franchini and
R. Moccia and
M. Zandomeneghi Extended group function calculations for
H$_2$O, NH$_3$ and CH$_4$ . . . . . . . 487--501
I. H. Hillier and
V. R. Saunders A new SCF procedure and its applications
to ab initio calculations of the states
of the fluorosulphate radical . . . . . 503--518
S. R. Singh and
V. H. Smith, Jr. Comparison of two perturbation methods 519--527
F. Fratev and
R. Janoschek and
H. Preuss Wellenmechanische Behandlung der
Protonisierung von F- und
CH$_3$-monosubstituierten Äthylenen.
(German) [Wave-mechanical treatment of
the protonation of F- and
CH$_3$-monosubstituted ethylene] . . . . 529--532
B. Ford and
G. G. Hall and
J. C. Packer Molecular modelling with spherical
Gaussians . . . . . . . . . . . . . . . 533--539
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 . . . . . . . . . . . . . . . . 541--543
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
O. Goscinski and
N. Stepanov Successive partitioning technique and
Feenberg perturbation theory . . . . . . 545--559
John C. Slater Note on the space part of anti-symmetric
wave functions in the many-electron
problem . . . . . . . . . . . . . . . . 561--570
E. Brändas and
O. Goscinski Critical Point, Singularities, and
Extrapolations in the Helium
Isoelectronic Sequence . . . . . . . . . 571--578
D. C. Jain A Study of Some Potential Energy
Functions For Diatomic Molecules . . . . 579--586
Poul Jòrgensen and
Jan Linderberg Time-dependent Hartree--Fock
calculations in the Pariser--Parr--Pople
model. Applications to aniline, azulene
and pyridine . . . . . . . . . . . . . . 587--602
P. Gombás and
T. Szondy The theoretical treatment of the
Li$_2$-molecule . . . . . . . . . . . . 603--612
C. Laughlin and
A. T. Amos A perturbed generalized eigenvalue
equation for the helium atom . . . . . . 613--623
L. J. Massa and
S. Ehrenson and
M. Wolfsberg Gaussian molecular orbital calculations
of the barrier to internal rotation in
the ethyl cation . . . . . . . . . . . . 625--630
Anonymous Announcements . . . . . . . . . . . . . 631--631
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 . . 633--635
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Ragnar H. Edenman Opening address to the International
Symposium . . . . . . . . . . . . . . . 1--2
John C. Slater and
John H. Wood Statistical exchange and the total
energy of a crystal . . . . . . . . . . 3--34
J. C. Stoddart and
A. M. Beattie and
N. H. March One-body potentials including electron
interactions, and electron densities in
crystals . . . . . . . . . . . . . . . . 35--53
R. N. Euwema and
D. J. Stukel Relativistic exchange approximation
study for He, Ne, Ar, Kr and Xe . . . . 55--75
T. C. Collins and
R. N. Euwema and
D. J. Stukel and
G. G. Wepfer Valence electron density of states of
ZnSe obtained from an energy dependent
exchange approximation . . . . . . . . . 77--85
Everett G. Larson and
Darwin W. Smith A density matrix analysis of Slater's
hyper-Hartree--Fock method . . . . . . . 87--94
Charlotte Froese Fischer Configuration interaction in the
spin-polarized Hartree--Fock
approximation . . . . . . . . . . . . . 95--102
M. J. Jamieson Time-Dependent Hartree--Fock theory for
atoms . . . . . . . . . . . . . . . . . 103--115
R. K. Nesbet Electronic pair correlation in atoms and
molecules . . . . . . . . . . . . . . . 117--125
Gunnar Sperber Electron correlation in S states of the
helium atom . . . . . . . . . . . . . . 127--130
Robert Benesch and
Vedene H. Smith, Jr. Natural orbitals in momentum space and
correlated radial momentum
distributions: I. The $^1$S ground state
of Li$^+$ . . . . . . . . . . . . . . . 131--138
Joyce J. Kaufman The building up of molecular correlation
energies from the molecular correlation
energies of their fragments . . . . . . 139--140
D. J. Klein and
R. D. Poshusta and
B. R. Junker and
F. A. Matsen Computation in the spin-free formulation
of the polyelectronic problem . . . . . 141--146
R. D. Poshusta Comment: Discussion on small molecules,
session Al . . . . . . . . . . . . . . . 147--147
H. H. Michels and
F. E. Harris and
J. B. Addison Molecular orbital studies of the
stability of CH$^+_5$ and BH$_5$ . . . . 149--151
K. H. Johnson Generalized scattered-wave approach to
molecular-orbital theory . . . . . . . . 153--164
Jerry M. Cantril and
Herbert A. Pohl Simplified SCF calculations for
sigma-bonded systems IV: Hydrogen
bonding among second row atoms . . . . . 165--178
Fabienne Maeder and
Philippe Millie and
Gaston Berthier All-electron calculations of open-shell
polyatomic molecules: II. Construction
of quasi-localized molecular orbitals in
vinyl and formaldiminoxyl radicals . . . 179--186
Philippe Millie and
Lionel Praud and
Josiane Serre The nature of the ``triple bond'' of
1,2-benzyne . . . . . . . . . . . . . . 187--193
Carl Trindle and
Francis S. Collins Energy-based formalism for the mapping
analysis of concerted reactions . . . . 195--204
Joyce J. Kaufman Mulliken population analysis in CNDO and
INDO LCAO--MO--SCF methods . . . . . . . 205--208
Kenneth S. Wheelock and
Hans B. Jonassen and
L. C. Cusachs Semi-empirical molecular orbital
calculations: The neighbor atom
potential term in the effective
Hamiltonian . . . . . . . . . . . . . . 209--219
Donald H. Phillips and
John C. Schug Unrestricted Hartree--Fock SCF
calculations on some hypothetical
molecules with triplet ground states . . 221--229
Per-Olov Löwdin Some properties of inner projections . . 231--237
Tery L. Barr Several perturbation theory methods for
accurate calculations on complex systems 239--250
P. Lindner and
O. Goscinski Generalized polarizabilities and energy
expressions . . . . . . . . . . . . . . 251--255
Joseph O. Hirschfelder Primitive exchange perturbation theory,
IV . . . . . . . . . . . . . . . . . . . 257--269
Douglas J. Klein Symmetry adapted perturbation theory for
interatomic and intermolecular exchange
interactions . . . . . . . . . . . . . . 271--283
Erkki Brändas A remark on perturbation theory for
intermolecular forces . . . . . . . . . 285--287
O. Tapia and
G. Bessis and
Et. S. Brato\vz Interactions moleculaires \`a courte
portée dans le syst\`eme
H$_2$\dottedbondH$_2$: Leur dépendance de
l'orientation et de la géométrie interne
des deux partenaires. (French)
[Short-distance molecular interactions
in the H$_2$\dottedbondH$_2$ system:
their orientatiion dependence and the
internal geometry of the two partners] 289--297
N. C. Dutta and
C. M. Dutta and
T. P. Das Many-body approach to the properties of
interacting atoms: II . . . . . . . . . 299--305
J. Ladik Energy bands in DNA . . . . . . . . . . 307--317
B. Pullman Molecular orbital calculations on the
conformation of biomolecules . . . . . . 319--340
Robert Rein Remarks on elementary processes in
quantum biology . . . . . . . . . . . . 341--352
Harvey J. Gold Specific enhancement of proton
tunneling: A possible factor in enzyme
catalysis . . . . . . . . . . . . . . . 353--354
A. J. Coleman Recent results on fermion
$N$-representability . . . . . . . . . . 355--358
George S. Handler $2$-matrices from Thomas--Fermi theory 359--361
John E. Harriman A density matrix approach to
multiconfiguration calculations . . . . 363--370
Harris J. Silverstone and
H. David Todd Analytical evaluation of three-center
one-electron integrals of $r^N
Y^M_L(\theta,\varphi)$ with Slater-type
atomic orbitals . . . . . . . . . . . . 371--383
John Gruninger Radial auxiliary functions for many
electron integrals . . . . . . . . . . . 385--389
Joyce J. Kaufman and
Ellen Kerman and
Walter S. Koski Implications of photoelectron
spectroscopic measurements for compounds
which produce no parent ion:
Contribution to the session on
photoelectron spectroscopy . . . . . . . 391--394
C. M. Bowden and
H. C. Meyer and
P. L. Donoho Theory of the intrinsically strain
broadened line shape for magnetic
resonance absorption within the
non-Kramers doublet of
Al$_2$O$_3$:Fe$^{2+}$ . . . . . . . . . 395--406
H. Eugene Stanley and
M. Howard Lee Diagrammatic representation of the
two-spin correlation function for the
generalized Heisenberg model . . . . . . 407--418
John W. D. Connolly The comparison between theoretical and
``experimental'' band structures . . . . 419--424
J. Callaway and
H. M. Zhang and
T. E. Norwood and
J. Langlinais Tight binding calculation of energy
bands in nickel . . . . . . . . . . . . 425--429
K.-F. Berggren and
P. Lindner A `nearly free electron' model for
crystalline MgH$_2$ . . . . . . . . . . 431--436
P. D. Decicco Compton scattering of X-rays from solids
in the one-electron model . . . . . . . 437--444
S. G. Davison and
M. St\ke\'slicka Relativistic treatment of localized
states. A review . . . . . . . . . . . . 445--453
S. G. Davison and
M. St\ke\'slicka Present status of Tamm states in surface
reconstructed crystals . . . . . . . . . 455--462
Esko Blokker and
Stig Flodmark The arbitrary finite group and its
irreducible representations . . . . . . 463--472
Aage E. Hansen Alternative time-dependent Hamiltonians
by infinitesimal transformations . . . . 473--478
Anonymous Masthead . . . . . . . . . . . . . . . . i--i
J. C. Slater and
J. H. Wood Statistical Exchange and the Total
Energy of a Crystal . . . . . . . . . . 3
E. G. Larson and
D. W. Smith A Density Matrix Analysis of Slater's
Hyper-Hartree--Fock Method . . . . . . . 87
R. K. Nesbet Electronic Pair Correlation in Atoms and
Molecules . . . . . . . . . . . . . . . 117
P. O. Löwdin Some Properties of Inner Projections . . 231--237
A. J. Coleman Recent Results on Fermion
$N$-Representability . . . . . . . . . . 355
J. E. Harriman A Density Matrix Approach to
Multiconfiguration Calculations . . . . 363
Osamu Matsuoka Gaussian expansion method for molecular
integrals of molecular properties . . . 1--11
J. M. Schurr Time-dependent quantum theory I. An
absorber in an intense radiation field 13--34
J. M. Schurr Time-dependent quantum theory II.
Absorption of light by dimers: Quantum
theory and classical analogy . . . . . . 35--65
J. M. Andre and
J. Delhalle and
J. G. Fripiat and
G. Leroy Computation of LCAO wave functions for
ground states of polymers and solids . . 67--84
Lucjan Piela Perturbational calculation of the
exchange forces in the two lowest states
of the hydrogen molecule . . . . . . . . 85--99
K. Sundaram and
William P. Purcell Theoretical study of a $1 \colon 1$
complex between quinone and hydroquinone 101--110
K. J. Duff A computational form for Löwdin's alpha
function . . . . . . . . . . . . . . . . 111--113
Anonymous Announcement . . . . . . . . . . . . . . 115--115
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Keith R. Roby On the theory of electron correlation in
atoms and molecules: Relation between
cluster expansion theory and the
correlated wave functions method . . . . 119--130
O. Goscinski and
E. Brändas Padé Approximants to Physical Properties
Via Inner Projections . . . . . . . . . 131--156
Kiyoshi Tanaka and
Fukashi Sasaki Configuration interaction study of X-ray
and fast electron scattering factors for
light atomic systems . . . . . . . . . . 157--175
Gunnar Sperber Analysis of reduced density matrices in
the coordinate representation. I.
Definitions and basic formulas . . . . . 177--187
Gunnar Sperber Analysis of reduced density matrices in
the coordinate representation. II. The
structure of closed-shell atoms in the
restricted Hartree--Fock approximation 189--214
F. Weinhold and
P. S. C. Wang On a formula of Braun and Rebane for
variational bounds to overlap . . . . . 215--220
J. Michael Schurr Time-Dependent quantum theory. IV.
Effect of lattice relaxation on the
optical spectra . . . . . . . . . . . . 221--234
B. Laskowski and
P. Van Leuven Theta-Function overlap approximation
applied to the energy of cyclic polyenes 235--238
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
J. Michael Schurr Time-dependent quantum theory III. Model
for vibrational relaxation in crystals 239--263
A. B. Sannigrahi Effect of semi-empirical parameters on
the triplet energy levels and
triplet--triplet transition in benzene 265--272
Pierre Claverie Theory of intermolecular forces. I. On
the inadequacy of the usual
Rayleigh--Schrödinger perturbation method
for the treatment of intermolecular
forces . . . . . . . . . . . . . . . . . 273--296
A. A. Cantu and
A. Hart-Davis The optimum projection technique in
many-electron treatments . . . . . . . . 297--309
R. Gáspár Many-electron problems III scaling of
the density distributions and the
potential fields . . . . . . . . . . . . 311--317
C. E. Solomon Optimized linear combinations of simple
exponentials for atomic systems . . . . 319--333
Hiroshi Tatewaki and
Hirosiji Taketa and
Fukashi Sasaki On the energy difference between the
$^1$P and $^3$P states of the beryllium
isoelectronic sequence . . . . . . . . . 335--357
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
J. \vCi\vzek and
J. Paldus Correlation problems in atomic and
molecular systems III. Rederivation of
the coupled-pair many-electron theory
using the traditional quantum chemical
methods . . . . . . . . . . . . . . . . 359--379
L. L. Boyle and
P. S. C. Matthews The isotropic invariants of fifth-rank
Cartesian tensors . . . . . . . . . . . 381--386
M. R. Woodward and
A. T. Amos and
C. Laughlin A perturbed generalized eigenvalue
equation for the helium atom. II . . . . 387--394
E. V. Ludeña The electronic correlation problem and
loge localization . . . . . . . . . . . 395--409
C. A. Coulson and
B. M. Deb On the theoretical foundation of Walsh's
rules of molecular geometry in terms of
the Hellmann--Feynman theorem . . . . . 411--434
J. P. Malrieu High orders corrections to the van der
Waals--London forces. I. A model
problem: Two interacting hydrogen
molecules is the minimal basis set . . . 435--453
J. P. Malrieu High orders corrections to the van der
Waals--London forces. II. Interaction of
two molecules with isotropic
polarizabilities . . . . . . . . . . . . 455--467
Tai Yup Chang On the Mavroyannis--Stephen relativistic
long-range interaction energy term
between optically active molecules . . . 469--473
Anonymous Announcements . . . . . . . . . . . . . 475--475
Göran Karlsson and
Kenichi Fukui and
Tokio Yamabe Self-consistent pseudo-eigenvalue
equations in parametric charge-dependent
MO methods . . . . . . . . . . . . . . . 477--478
Kenichi Fukui and
Tokio Yamabe A note on the theory of interatomic
long-range forces . . . . . . . . . . . 478--478
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
R. D. Harcourt Increased-valence formulae and the
bonding of oxygen to haemoglobin . . . . 479--495
G. L. Bendazzoli and
F. Bernardi and
P. Palmieri Self consistent molecular orbital
calculations on polyatomic molecules:
Gaussian approximation for two-electron
integrals . . . . . . . . . . . . . . . 497--503
David M. Silver Poisson equation for molecular exchange,
hybrid and Coulomb electron repulsion
integrals . . . . . . . . . . . . . . . 505--512
V. A. Gubanov and
L. A. Pereliaeva and
A. K. Chirkov and
G. N. Yastchenko and
R. O. Matevosian Electronic absorption spectra for free
hydrazyl radicals, their ionic forms and
initial hydrazines . . . . . . . . . . . 513--524
Suheil F. Abdulnur Bounds to second-order perturbation
energies (particularly dispersion) for
excited states . . . . . . . . . . . . . 525--537
Joseph E. Kouba and
Yngve Öhrn Natural orbital iterations for the
ground state of nitric oxide . . . . . . 539--548
William J. Meath and
Edwin A. Power Angular dependence of the retarded
dispersion energy . . . . . . . . . . . 549--556
Jean-Marie André and
Georges Leroy All-electrons band structure of Polyene 557--563
Dwight D. Hearn Frequency distribution of radiation
emitted from excited atomic systems . . 565--574
Robert S. Umans and
Bernard Pullman The mechanism of binding of polycyclic
aromatic hydrocarbons to nucleic acids:
A theoretical investigation . . . . . . 575--582
Gudmund Lyslo and
Kjell Aashamar and
John Midtdal A theoretical investigation of the
singly excited two-electron atomic
states $1s 2s^3$ S and $1s 3s^3$ S . . . 583--598
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
A. Sureau Origin of the irrational part contained
in the angular numerical factors of
matrix elements of the Coulomb operator 599--603
M. A. Robb and
I. G. Csizmadia The generalized separated electron pair
model. II. An application to NH, NH$_3$,
NH, NH$^{2-}$ and N$^{3-}$ . . . . . . . 605--635
P. K. Mukherjee and
R. K. Moitra and
A. Mukherji A self-consistent variation-perturbation
theory for open shell atomic systems:
Calculation of polarizabilities and
shielding factors . . . . . . . . . . . 637--646
P. K. Mukherjee and
A. K. Bhattacharya and
A. Mukherji Self-consistent calculation of excited
$^3$P state wave functions of atoms . . 647--655
D. F. Brailsford and
G. G. Hall Symmetry Properties of One- and
Two-Electron Molecular Integrals . . . . 657--668
I. G. Kaplan and
O. B. Rodimova Ab initio calculation of electronic
states of the ions H$_4^+$ and H$_5^+$ 669--682
Walter England Continuous degeneracy and
energy-localization of molecular
orbitals . . . . . . . . . . . . . . . . 683--697
A. T. Amos A comment on the super-secular-equation
in a symmetry adapted basis . . . . . . 699--702
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
John C. Slater Introduction of Professor J. H. Van
Vleck, Sanibel Symposium, Monday,
January 18, 1971 . . . . . . . . . . . . 1--2
John H. Van Vleck Reminiscences of the first decade of
quantum mechanics . . . . . . . . . . . 3--20
Fukashi Sasaki and
Yasuyo Horino and
Kimio Ohno The effect of removal of ``equivalence''
restrictions on the electronic energies
of atoms . . . . . . . . . . . . . . . . 21--33
Robert Benesch and
Vedene H. Smith, Jr. Exact and asymptotic X-ray intensity
values from 20-parameter Hylleraas-type
wave functions. He and He-like ions . . 35--45
V. Sahni and
J. B. Krieger Calculation of expectation values
correct to second order applied to the
ground state of the helium isoelectronic
sequence . . . . . . . . . . . . . . . . 47--58
C. M. Dutta and
N. C. Dutta Dipole properties of the metastable
2\,$^3$S state of helium . . . . . . . . 59--66
L. J. Kijewski and
J. K. Percus Numerical calculations for C$^{2+}$
using reduced density matrices . . . . . 67--69
Kenneth J. Miller Electron scattering off atoms for
excitations to valence and Rydberg
states . . . . . . . . . . . . . . . . . 71--81
Robert S. Mulliken The lowest excited states of BH . . . . 83--94
Robert S. Mulliken The ground state of BeH . . . . . . . . 95--101
H. P. D. Liu and
G. Verhaegen Electronic states of NH and OH$^+$ . . . 103--118
S. Huzinaga and
D. Mcwilliams and
A. A. Cantu A comment on the V state of ethylene . . 119--121
B. Liu Potential curve for linear symmetric
H$_3$ . . . . . . . . . . . . . . . . . 123--131
John R. Sabin A comment concerning S\bondH\bondS type
hydrogen bonds . . . . . . . . . . . . . 133--136
Vlasta Bona\vci\'c and
Jaroslav Koutecký Convergence difficulties in the
Hartree--Fock procedure for the PPP
model of alternant hydrocarbons . . . . 137--142
Ralph E. Christoffersen and
Lester L. Shipman and
Gerald M. Macgiora Transferability of molecular fragments
to large molecules . . . . . . . . . . . 143--149
Rodney J. Bartlett and
Erkki J. Brändas Geometric sumrule and the reduced
partitioning procedure . . . . . . . . . 151--159
Mark Ratner Single particle-hole approximation to
two-particle Green function for ethylene 161--163
Friedrich Grein All single excitations in
multiconfigurational wave functions . . 165--167
Suheil F. Abdulnur Bounds to excitation energies of H in
the presence of long range dispersion
forces . . . . . . . . . . . . . . . . . 169--174
J. A. Pople Electronic states and wave functions
associated with orbital energy crossing 175--182
Jeremy I. Musher and
Jerome M. Schulman On the calculation of Raman intensities 183--190
Frank S. Ham The Jahn--Teller effect . . . . . . . . 191--199
Jesús Ortega-Campos and
Isidro Romero-Medina and
Evodio Lopez-Rojas and
Leonel Torres-Hernández and
Harold V. Mcintosh Lattice dynamics with second neighbor
interactions . . . . . . . . . . . . . . 201--225
Y. J. I'Haya and
M. Nakayama and
T. Iwabuchi Static Jahn--Teller distortion in the
tri-phenylene mono-negative ion . . . . 227--232
A. Pipano and
Joyce J. Kaufman Ab initio calculation of potential
energy curves for the ion-molecule
reaction O$^+$ $+$ N$_2$ $\rightarrow$
NO$^+$ $+$ N . . . . . . . . . . . . . . 233--234
Joyce J. Kaufman and
R. Predney Non-applicability for the Li$^+$H$_2$
ion molecule system of an INDO potential
energy surface or of the approximate
monopole-transition moment long range
force expressions . . . . . . . . . . . 235--258
J. H. Weiner and
A. Askar Particle method for the numerical
solution of the time-dependent
Schrödinger equation . . . . . . . . . . 259--259
G. Robinson and
N. H. March and
R. C. Perrin Interatomic forces over a wide range of
nuclear separations . . . . . . . . . . 261--276
John D. Stettler and
Romas A. Shatas Bond stretch in diatomic vibrotors with
Fues potential . . . . . . . . . . . . . 277--284
James F. Harrison The calculation of the zero field
splitting parameters in carbenes . . . . 285--293
T. J. Menne Phonon contribution to the hyperfine
coupling constant . . . . . . . . . . . 295--299
Z. B. Maksi\'c Calculations of J$_{\rm C13-C13}$ and
J$_{\rm C13-H1}$ coupling constants in
hydrocarbons by the maximum overlap
method . . . . . . . . . . . . . . . . . 301--306
Joyce H. Corrington and
H. S. Aldrich and
C. W. Mccurdy and
L. C. Cusachs Dipole moments and orbital energies from
ARCANA: A semi-empirical molecular
orbital calculation program . . . . . . 307--316
Frank P. Billingsley II and
Carl Trindle Optimization of atomic orbital charges
by least squares representation of the
molecular charge distribution . . . . . 317--327
Carl Trindle and
Peter W. Lert Floating spherical Gaussian calculations
on systems of protons and electrons . . 329--340
Wilfried Meyer Ionization energies of water from PNO-CI
calculations . . . . . . . . . . . . . . 341--348
M.-J. Mantione and
B. Pullman A quantum mechanical investigation of
the bathochromic shift in visual
pigments . . . . . . . . . . . . . . . . 349--360
Y. J. I'Haya and
T. Nakamura and
Y. Yagi and
T. Sano and
H. Ito Remark on quantum chemical
interpretation of the induced optical
activity of DNA-dye complexes . . . . . 361--365
E. A. Halevi Polarization differences between
isotopic molecules . . . . . . . . . . . 367--370
T. W. Martin and
L. L. Swift, Jr. Discovery and ESR spectra of matrix
stabilized hydronium radicals H$_3$O and
D$_3$O . . . . . . . . . . . . . . . . . 371--371
C. J. Ballhausen Crystal and ligand field theory . . . . 373--377
Claus E. Schäffer Energy operators as idempotents in the
angular overlap model of the ligand
field . . . . . . . . . . . . . . . . . 379--390
A. J. H. Wachters and
W. C. Nieuwpoort Crystal field splitting and Born
repulsion in KNiF$_3$. Contribution to
the panel discussion on ligand field
theory . . . . . . . . . . . . . . . . . 391--396
W. P. Wolf On the use of parameters in crystal
field theory and related calculations 397--401
J. C. Slater Treatment of exchange in atomic,
molecular, and solid-state theory . . . 403--409
Ingvar Lindgren A statistical exchange approximation for
localized electrons . . . . . . . . . . 411--420
S. R. Singh and
V. H. Smith, Jr. Perturbation treatment of the
Hartree--Fock--Slater (X$\alpha$)
equations for the three-electron ions 421--428
K. H. Johnson and
F. C. Smith, Jr. SCF molecular-orbital studies of the
sulphate ion by the scattered-wave model 429--441
D. E. Ellis and
T. Parameswaran Electronic structure of TiCl$_4$ . . . . 443--449
T. C. Collins and
G. G. Wepfer and
R. N. Euwema Self-consistent relativistic
orthogonalized plane-wave calculation of
ZnSe . . . . . . . . . . . . . . . . . . 451--458
A. C. Switendick Metal hydrides --- structure and band
structure . . . . . . . . . . . . . . . 459--470
R. N. Euwema Rapid convergence of crystalline energy
bands by use of a plane-wave-Gaussian
mixed basis set . . . . . . . . . . . . 471--487
D. F. Scofield Aluminum SCOPW energy band dependence
upon the local exchange approximation 489--495
D. G. Shankland Fourier transformation by smooth
interpolation . . . . . . . . . . . . . 497--500
G. S. Painter Application of the discrete variational
method to the electronic structure of
LiF . . . . . . . . . . . . . . . . . . 501--513
Dimitrios A. Papaconstantopoulos and
David J. Nagel Band structure and Fermi surfaces of
ordered intermetallic compounds TiFe,
TiCo and TiNi . . . . . . . . . . . . . 515--526
Frank E. Harris and
Lalit Kumar and
Hendrik J. Monkhorst ``Exact'' Hartree--Fock results for
atomic hydrogen crystals . . . . . . . . 527--531
G. M. Stocks Electronic states in some disordered
noble metal--transition metal alloys . . 533--541
J. S. Faulkner Electronic states in disordered alloys:
Comparison of methods . . . . . . . . . 543--553
N. Bloembergen and
W. K. Burns and
C. L. Tang Symmetry of non-linear optical
susceptibilities in absorbing media and
conservation of angular momentum . . . . 555--562
E. W. Prohofsky and
R. C. Purdom Simple quantum mechanics and complicated
ultrasonic attenuation . . . . . . . . . 563--567
Esko Blokker and
Stig Flodmark A computer program for symmetry
adaptation of electronic states in
crystals . . . . . . . . . . . . . . . . 569--578
L. L. Boyle and
P. S. C. Matthews On the nature of axial tensors . . . . . 579--590
Gudmund Borelius Internal pressure in solids . . . . . . 591--591
Alex Hankey and
H. Eugene Stanley An alternate formulation of the static
scaling hypothesis . . . . . . . . . . . 593--604
Gulzari Malli and
K. M. S. Saxena Spin-spin splitting factors for $f^6$
electron configurations . . . . . . . . 605--612
K. M. S. Saxena and
Gulzari Malli Spin-spin splitting factors for $f^7$
electron configurations . . . . . . . . 613--618
K. M. S. Saxena and
Gulzari Malli Spin-other-orbit and spin-orbit
splitting factors for $f^6$ electron
configurations . . . . . . . . . . . . . 619--630
K. M. S. Saxena and
Gulzari Malli Spin-other-orbit splitting factors for
$f^7$ electron configurations . . . . . 631--642
K. Jankowski and
Gulzari Malli and
J. H. Maysilles Effect of electron correlation on the
spin--spin interaction in many-electron
atomic systems . . . . . . . . . . . . . 643--652
Mario E. Foglio Concentration dependence of the
macroscopic magnetic anisotropy and of
the ferrimagnetic line width in the
gallium substituted europium iron garnet 653--659
N. L. Huang Liu Magnon dispersion relation in europium
iron garnet . . . . . . . . . . . . . . 661--665
D. L. Huber Critical dynamics of the staggered
magnetization in uniaxial
antiferromagnets . . . . . . . . . . . . 667--671
Charles M. Bowden Dependence of the integrated magnetic
resonance absorption on resonance
frequency and crystal field
perturbations for non-Kramers doublets 673--683
P.-O. Löwdin and
O. Goscinski Studies in perturbation theory. XIV.
Treatment of constants of motion,
degeneracies and symmetry properties by
means of multidimensional partitioning 685--705
B. Laskowski and
P. Van Leuven Parametrization of the orbital mixing
coefficients in the AMO method . . . . . 707--714
E. Weltin Brackets to the eigenvalues of the
Schrödinger equation, Part 2. Partial
tridiagonalization of bandmatrices . . . 715--719
Frank Weinhold Remarks on the calculation of upper and
lower limits to quantum-mechanical
properties . . . . . . . . . . . . . . . 721--728
Everett G. Larson and
Orville W. Day The particle-hole component of the
2-particle Green function --- its
relation to the canonical particle-hole
states and its $N$-representability . . 729--744
J. C. Stoddart and
N. H. March and
D. Wiid Local moments, electron correlation and
density functional theory . . . . . . . 745--762
Norman J. Morgenstern Horing Nondegenerate plasma modes in quantizing
magnetic field . . . . . . . . . . . . . 763--763
Norman J. Morgenstern Horing and
R. W. Danz and
M. L. Glasser Coupled longitudinal phonon-plasmon
spectrum in quantizing magnetic field 765--769
Bernd T. Matthias Superconductivity in 1970 . . . . . . . 771--772
Edwin K. Gora On formulas in closed form for Van Vleck
expansions . . . . . . . . . . . . . . . 773--773
Tien Chi Chen Evaluation techniques for quantum
mechanical integrals . . . . . . . . . . 775--775
Jack J. Bulloff Quantum reunification of the sciences 777--786
Per-Olov Löwdin Introduction . . . . . . . . . . . . . . xv--xvi
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Nelson H. F. Beebe and
Sten Lunell A Projection Operator Technique for
Orbital Basis Variation . . . . . . . . 1149--1155
R. Locqueneux Théorie quantique des phénom\`enes de
biréfringence électrique et magnétique des
molécules. (French) [Quantum theory of
the phenomena of molecular electric and
magnetic birefrigence] . . . . . . . . . 1--21
M. V. Basilevsky and
M. M. Berenfeld Intermolecular interactions in the
region of small overlap . . . . . . . . 23--45
P. C. Mishra and
D. K. Rai Variable electronegativity SCF-MO
calculations on the electronic structure
and spectra of some substituted benzenes
I. Monosubstitutions . . . . . . . . . . 47--55
S. C. Mathur and
Jai Singh Molecular electronic structure of metal
phthalocyanines . . . . . . . . . . . . 57--81
V. I. Cherepanov and
A. A. Shchetkov and
D. S. Farberov and
A. N. Men Group-theoretical methods for
determining permitted terms of the
electronic states of polyatomic
molecules and complexes in MO and HL
schemes of calculation. II . . . . . . . 83--91
I. V. Abarenkov On the complete set of functions in the
Heitler--London method for two-electron
problem . . . . . . . . . . . . . . . . 93--100
Keith R. Roby On the theory of electron correlation in
atoms and molecules. II. General cluster
expansion theory and the general
correlated wave functions method . . . . 101--123
A. T. Amos A change of variable for the
perturbation parameter in
Rayleigh--Schrödinger perturbation theory 125--130
P. R. Certain and
W. Byers Brown Branch point singularities in the energy
of the delta-function model of
one-electron diatoms . . . . . . . . . . 131--142
S. I. Vetchinkin and
V. L. Bachrach The Green's functions of the Schrödinger
equation for the simplest systems . . . 143--153
Philippe Millié and
Bernard Lévy and
Gaston Berthier All electron calculations of open-shell
polyatomic molecules. III. Perturbation
treatment of the spin polarization in
vinyl and methyl radicals . . . . . . . 155--166
R. H. Partridge Bond exciton model of alkenes and diene
polymers . . . . . . . . . . . . . . . . 167--179
Robert Benesch On the determination of radial
electron--electron distribution
functions . . . . . . . . . . . . . . . 181--192
B. Laskowski and
P. Van Leuven Theta-function overlap approximation
applied to the energy of cyclic polyenes 193--196
Anonymous Announcements . . . . . . . . . . . . . 197--198
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
T. R. Singh and
J. F. Bukta and
W. J. Meath Long range interaction energies using
Gaussian basis sets and a one center
method . . . . . . . . . . . . . . . . . 201--209
R. K. Moitra and
P. K. Mukherjee Self consistent calculation of dynamic
multipole polarizabilities and excited
state wave functions of open shell ions:
Li sequence . . . . . . . . . . . . . . 211--224
J.-M. F. Gilles and
J. Philippot Internal symmetry groups of non-rigid
molecules . . . . . . . . . . . . . . . 225--261
A. A. Berlin and
G. A. Vinogradov and
A. A. Ovchinnikov On the nature of paramagnetism in
macromolecules with conjugated C\bondC
bonds . . . . . . . . . . . . . . . . . 263--269
K. Razi Naqvi and
W. Byers Brown The non-crossing rule in molecular
quantum mechanics . . . . . . . . . . . 271--279
A. B. Sannigrahi Some remarks on the core resonance
integral as used in the semi-empirical
$\pi$-electron calculations . . . . . . 281--287
P. L. Corio On the representations of the rotation
group . . . . . . . . . . . . . . . . . 289--296
Teng Ke Lin and
Darrell D. Ebbing A separated-electron pair study of the
electronic structure of the Li$_2$O
molecule . . . . . . . . . . . . . . . . 297--311
L. L. Boyle The group theoretical approach to
nuclear quadrupole resonance . . . . . . 313--325
V. A. Kuprievich and
O. V. Shramko The MC SCF theory: Method of
one-electron Hamiltonian . . . . . . . . 327--336
A. K. Bhattacharya and
S. Sengupta and
A. Mukherji Coupled Hartree--Fock calculation of the
electric dipole hyper-polarizabilities:
He sequence . . . . . . . . . . . . . . 337--345
Lydia S. Salmon and
Klaus Ruedenberg A quadrupolar expansion for
$r_{12}^{-1}$ . . . . . . . . . . . . . 347--352
Lydia S. Salmons and
Klaus Ruedenberg An expansion for four-center integrals
over Slater-type orbitals . . . . . . . 353--366
M. A. Robb and
I. G. Csizmadia The generalized separated electron pair
model. III. An application to three
localization schemes for CO . . . . . . 367--382
Charles E. Reid A simplified proof of a theorem about
group representations . . . . . . . . . 383--386
R. P. Mitra and
K. L. Kapoor Effect of methyl and hydroxyl
substituents on the $\pi$-electronic
spectra and ionization potential of
p-benzoquinone . . . . . . . . . . . . . 387--399
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
R. E. Kari and
I. G. Csizmadia Gaussian wave functions for CH$_3$ and
NH . . . . . . . . . . . . . . . . . . . 401--406
P. Matzke and
O. Chacon and
E. Sanhueza and
M. Trsic Comparison of several expansions in the
calculation of static electric dipole
$\pi$ polarizability of conjugated
molecules by perturbation theory. The
ground and the first excited singlet
states . . . . . . . . . . . . . . . . . 407--412
E. Otto Steinborn and
Klaus Ruedenberg Molecular one-electron integrals over
Slater-type atomic orbitals and
irregular solid spherical harmonics . . 413--438
Jack Simons The use of explicitly correlated,
partially antisymmetric wave functions
in atomic and molecular calculations . . 439--448
W. J. Taylor and
R. D. Levine On the validity of Hamilton--Jacobi
mechanics in the mean in quantum
mechanics . . . . . . . . . . . . . . . 449--453
A. P. Jucys and
J. J. Grudzinskas The general scheme of using
non-orthogonal radial orbitals in a
complex electronic configuration of the
atom . . . . . . . . . . . . . . . . . . 455--464
A. P. Jucys and
E. P. Na\vsl\.enas and
P. S. \vZvirblis The general theory of the extended
method of calculation of atomic
structures . . . . . . . . . . . . . . . 465--472
I. I. Ukrainsky Electronic structure of long cumulene
chains . . . . . . . . . . . . . . . . . 473--489
Jan Almlöf and
Olle Mårtensson The valence electron density
distribution of hydrogen bonded systems
in the iterative extended Hückel
approach. III. The pyrrole--pyridine
system . . . . . . . . . . . . . . . . . 491--500
A. Riera and
W. J. Meath Gaussian representations of charge
overlap effects in intermolecular forces 501--508
Walter England One-Center Coulomb, two-center hybrid,
and two-center Coulomb integrals over
STP functions . . . . . . . . . . . . . 509--518
W. L. Clinton and
L. J. Massa The cusp condition: Constraint on the
electron density matrix . . . . . . . . 519--523
Enrico Clementi and
Anne Routh Study of the electronic structure of
molecules. XV. Comments on the molecular
orbital valency state and on the
molecular orbital energies . . . . . . . 525--539
J. Katriel The spherical limit of H: a symmetry
dilemma . . . . . . . . . . . . . . . . 541--548
S. G. Davison and
W. K. Tan Two-electron theory of non-interacting
surface and impurity states . . . . . . 549--554
M. V. Basilevsky and
M. M. Berenfeld SCF perturbation theory and
intermolecular interactions . . . . . . 555--574
J. P. Daudey and
S. Diner PCILON. Perturbative configuration
interaction using localized orbitals and
numerical integration. I. Numerical
integration techniques for the
calculation of Hamiltonian matrix
elements between localized orbitals . . 575--591
Walter J. Deal The long-range interaction between two
hydrogen atoms . . . . . . . . . . . . . 593--596
Ralph H. Young New proof of the minimum principle for
excited states . . . . . . . . . . . . . 596--597
R. L. Hudson Announcement . . . . . . . . . . . . . . 599--599
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Hendrik J. Monkhorst and
Frank E. Harris Accurate calculation of Fourier
transform of two-center Slater orbital
products . . . . . . . . . . . . . . . . 601--607
Ramón Carbó Generalized Rayleigh--Schrödinger
perturbation theory . . . . . . . . . . 609--611
D. S. Farberov and
A. N. Men On the translation between MO and HL
descriptions of co-ordination compounds 613--616
Frank P. Billingsley II An economic storage and processing
method for two-electron integrals in
LCAO--MO calculations . . . . . . . . . 617--623
J.-F. Labarre and
C. Leibovici Structure électronique des complexes
acide-base de Lewis. I. Structure
électronique et conformation moléculaire
des molécules F$_3$ P$\cdot$BH$_3$ et
F$_2$HP$\cdot$BH$_3$. (French)
[Electronic structure of Lewis acid-base
complexes. I. Electronic structure and
molecular conformation of the molecules
F$_3$P$\cdot$BH$_3$ and
F$_2$HP$\cdot$BH$_3$] . . . . . . . . . 625--637
P. A. Braun and
T. K. Rebane Variational bounds for imaginary
frequency polarizability and dispersion
interaction constant . . . . . . . . . . 639--646
F. R. Burden An extended Hartree--Fock method using
corresponding orbitals: Application to
lithium hydride . . . . . . . . . . . . 647--650
Thomas B. Garrett and
Daniel Zeroka Theoretical studies of diamagnetic
properties of the hydrogen molecule ion.
I. Approximate variation-perturbation
calculation . . . . . . . . . . . . . . 651--661
Thomas B. Garrett and
Daniel Zeroka Theoretical studies of diamagnetic
properties of the hydrogen molecule ion
II. Effect of varying internuclear
separation . . . . . . . . . . . . . . . 663--668
James R. Rabinowitz and
Robert Rein Calculation of molecular quadrupole
moments and a demonstration of the
importance of overlap densities in the
theory of polyatomic molecules . . . . . 669--680
Edwin K. Gora On formulas in closed form for Van Vleck
expansions . . . . . . . . . . . . . . . 681--700
A. N. Petelin and
A. A. Kiselev The Renner effect in four-atomic
molecules . . . . . . . . . . . . . . . 701--716
Eleanor W. Tung and
William A. Sanders Simple perturbation and
perturbation-variation treatments of the
$1s \sigma_g$ and $2p \sigma_u$ states
of H . . . . . . . . . . . . . . . . . . 717--723
L. L. Boyle The symmetrized powers of group
representations . . . . . . . . . . . . 725--746
S. C. Mathur and
Jai Singh Molecular orbitals of zinc
phthalocyanine . . . . . . . . . . . . . 747--759
G. A. Gallup The $N$-Electron Problem and Matrices
Representing the Symmetric Groups . . . 761--778
G. Náray-Szabó Decoupled Hartree--Fock methods. I.
Calculations for atoms with
orthogonalized orbitals . . . . . . . . 779--785
Anthony J. Duben Examination of the semi-classical theory
of circular dichroism . . . . . . . . . 787--791
C. E. Reid Intermediate Hamiltonians for the
lithium atom . . . . . . . . . . . . . . 793--795
Gunnar R. Sperber The Computation of Density Matrix Values
in Configuration Space . . . . . . . . . 795--797
Anonymous Announcements . . . . . . . . . . . . . 799--799
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Haruo Hosoya Studies on Rydberg orbitals. IV. Basic
formulas for the one-electron
perturbation calculation of molecular
Rydberg excited states . . . . . . . . . 801--817
D. N. Nanda and
P. T. Narasimhan Unrestricted Hartree--Fock calculations
of spin densities with orthogonalized
atomic orbitals: Proton and $^{13}$C
hyperfine splittings in some pi
hydrocarbon radicals . . . . . . . . . . 819--841
Catalina Arnau and
Ramón Carbó and
Sigeru Huzinaga Eigenspace manipulation in SCF theory 843--847
I. B. Bersuker and
S. S. Budnikov and
B. A. Leizerov Quasi-relativistic approximation in the
SCF-MO-LCAO method . . . . . . . . . . . 849--858
W. Th. A. M. Van Der Lugt Molecular-orbital calculations on
transition metal complexes,
charge-transfer spectra and the sequence
of metal and ligand orbitals . . . . . . 859--880
Gunnar Sperber Analysis of Reduced Density Matrices in
the Coordinate Representation. III.
Electron Density and Correlation in the
Ground States of H$_2$ and The H$_6$
Ring System Within Some Approximations
of the Simple LCAO Type . . . . . . . . 881--898
G. A. Gallup Valence-Bond Calculations and Matrix
Elements Between Two Tableau Functions
of Non-Orthogonal Orbitals . . . . . . . 899--910
M. R. Woodward A perturbed generalized eigenvalue
equation for the hydrogen molecular ion 911--917
L. L. Boyle The electronic states of icosahedral
molecules . . . . . . . . . . . . . . . 919--924
Esko Blokker A theory for the construction of the
irreducible representations of finite
groups . . . . . . . . . . . . . . . . . 925--933
Subirnath Bhattacharyya and
Amiyansu Bhaumik Theoretical calculations on
$\sigma$-systems. III. Alkyl halides and
alkanes . . . . . . . . . . . . . . . . 935--948
M. K. Ali and
W. J. Meath A floating one centre perturbation
treatment for H-like molecules . . . . . 949--966
M. F. Guest and
I. H. Hillier Localized orbital calculations of the
bonding in SO, SO$_2$F$^2$, ClO$_3$F and
SOCL$_2$ . . . . . . . . . . . . . . . . 967--973
Donald G. Truhlar Vibrational matrix elements of the
quadrupole moment functions of H$_2$,
N$_2$ and CO . . . . . . . . . . . . . . 975--988
R. A. Sack An alternative formalism for the method
of intermediate Hamiltonians . . . . . . 989--999
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
D. Beck and
C. Nicolaides and
W. Luken and
O. Sinano\uglu CI methods for the calculation of
hyperfine structures, lifetimes, and
molecular potential energy surfaces . . 1--7
D. F. Scofield and
N. C. Dutta and
C. M. Dutta The correlation energy of atomic
fluorine . . . . . . . . . . . . . . . . 9--17
T. E. Walker and
Hugh P. Kelly The correlation energy difference
between CH and the carbon atom . . . . . 19--24
Jean-Paul Desclaux Relativistic treatment of outer electron
orbitals . . . . . . . . . . . . . . . . 25--41
B. Fricke What can one learn with muons about
atomic physics? . . . . . . . . . . . . 43--46
John Gruninger and
Richard Bailo Hulthén transform functions for the $2s$
orbitals of atoms . . . . . . . . . . . 47--50
Charles W. Scherr A simple non-exponential function for
use in atomic and molecular wave
functions for use in atomic and
molecular wave functions . . . . . . . . 51--58
E. Brändas and
O. Goscinski Darboux functions and power series
expansions with examples from
isoelectronic sequences . . . . . . . . 59--72
L. J. Kijewski Test of the $g$-matrix condition on the
two-matrix satisfying the Pauli
restriction . . . . . . . . . . . . . . 73--78
Joseph Callaway and
John J. Matese Calculational procedure for
electron-atom scattering at arbitrary
energies . . . . . . . . . . . . . . . . 79--85
George V. Nazaroff A theory of autoionization lifetimes . . 87--102
V. Sahni and
J. B. Krieger Results of an analytic calculation for
the coherent atomic scattering factor
for the ground state of the helium
isoelectronic sequence . . . . . . . . . 103--109
Paul Mcguire and
David A. Micha Coupled-channel investigation of
rotationally and vibrationally inelastic
collisions between He and H$_2$ . . . . 111--132
Charles M. Bowden Coherent state representation for
fermions . . . . . . . . . . . . . . . . 133--143
Norman M. Witriol Canonical transformations and molecular
structure calculations . . . . . . . . . 145--152
S. Sengupta and
J. Paldus and
J. \vCi\vzek Geminal Localization in the
Separated-Pair Model II. Excited States
of the $\Phi$-Electronic Model of
Benzene . . . . . . . . . . . . . . . . 153--169
Jaroslav Koutecký and
Vlasta Bona\vci\'c-Koutecký Direct minimization of the Hartree--Fock
energy for alternant open shell
molecules in the PPP model . . . . . . . 171--179
Marie M. Heaton and
Aaron Pipano and
Joyce J. Kaufman Configuration interaction calculations
on O$_3$ and O$_3$$^-$ . . . . . . . . . 181--186
Donald D. Shillady and
Carl Trindle The shapes of three hypervalent systems
of first-row atoms FH$_3$, H$_4$O, and
F$_3$H . . . . . . . . . . . . . . . . . 187--200
John W. D. Connolly Calculation of molecular ionization
potentials: Comparison of MS X$\alpha$
and ESCA . . . . . . . . . . . . . . . . 201--208
J. Bryan Danese Methane calculations using the
multiple-scattering technique with
X$\alpha$ exchange . . . . . . . . . . . 209--215
R. W. Harrison and
L. C. Cusachs Alternate method of choosing $\alpha$ in
Herman--Skillman HFS program . . . . . . 217--219
Louis Chopin Cusachs and
Haven Scott Aldrich Invariant atomic orbitals by radial
moment analysis of accurate molecular
orbitals . . . . . . . . . . . . . . . . 221--229
Joyce J. Kaufman and
Robert Predney Extension of INDO formalism to $d$
orbitals and parameters for second-row
atoms . . . . . . . . . . . . . . . . . 231--242
K. H. Johnson and
U. Wahlgren Determination of the electronic
structures of metal complexes by the
SCF--X$\alpha$ scattered-wave method . . 243--255
M. B. Robin Experimental study of the Rydberg
orbitals of large molecules . . . . . . 257--266
Donald F. Heller and
Karl F. Freed Energy dependence of nonradiative decay
in polyatomic molecules . . . . . . . . 267--277
Mohyi-Eldin M. Abu-Zeid Solvent dependence of pyrene monomer and
excimer fluorescence quenching by heavy
atoms . . . . . . . . . . . . . . . . . 279--293
Shlomo Nir and
Steve Adams and
Robert Rein On polarizability calculations . . . . . 295--300
Peter Lindner and
John R. Sabin Electron distribution in a short
$A$-type hydrogen bond . . . . . . . . . 301--304
R. L. Flurry, Jr. and
D. L. Breen Molecular orbital calculations on
biopolymers. III. Conductivity in
nucleic-acid base homopolymers . . . . . 305--310
J. Downing and
J. Michl Polarization directions of electronic
transitions in large conjugated
molecules of low symmetry . . . . . . . 311--317
Joyce J. Kaufman and
Ellen Kerman Quantum chemical calculations on
antipsychotic drugs and narcotic agents 319--335
D. Perahia and
B. Pullman and
P. Claverie Molecular orbital calculations on the
conformation of polypeptides and
proteins X. The conformational energy
maps of the cysteinyl and methionyl
residues . . . . . . . . . . . . . . . . 337--351
James R. Rabinowitz and
T. J. Swissler and
Robert Rein Towards an interaction theory for large
molecules . . . . . . . . . . . . . . . 353--361
P. Lindner and
O. Mårtensson Electronic structure of some odorant
molecules of the benzaldehyde type . . . 363--366
J. M. Salhany The influence of protons and salts on
the reactivity of hemoglobin with oxygen 367--374
Joyce J. Kaufman and
Albert A. Manian Topological conformational similarities
among antipsychotic drugs, narcotics and
biogenic amines: a summary . . . . . . . 375--381
E. W. Grundke and
D. Henderson Pair distribution functions for
hard-sphere mixtures . . . . . . . . . . 383--385
Sydney G. Davison Energy bands of diatomic crystals in the
many-neighbor approximation . . . . . . 387--393
Jerry C. Shaw and
J. B. Ketterson and
L. R. Windmiller Phase shift inversion of Fermi surface
data for some of the transition metals 395--402
Nunzio O. Lipari First principle energy bands and optical
properties of insulating crystals . . . 403--410
F. A. Matsen Magnetism and spin-free quantum
chemistry . . . . . . . . . . . . . . . 411--417
C. Alton Coulter and
Romas A. Shatas A spectral function for an interacting
electron-lattice system . . . . . . . . 419--427
Bernd T. Matthias Superconductivity in 1971 . . . . . . . 429--429
Edwin J. Callan Analytic ground state energies of
two-electron atoms . . . . . . . . . . . 431--434
J. \vCi\vzek and
J. Paldus A direct calculation of the excitation
energies of closed-shell systems using
the Green function technique . . . . . . 435--438
Nelson H. F. Beebe A note on space spanning . . . . . . . . 439--441
I. Adawi Perturbation expansion of the
single-electron density matrix for the
impurity problem . . . . . . . . . . . . 443--444
Ilyas Absar Mutually consistent integrals for
approximate SCF--LCAO--MO calculations 445--450
J. H. Letcher and
I. Absar and
J. R. Van Wazer Use of localized orbitals to circumvent
convergence difficulties in
LCAO--MO--SCF calculations . . . . . . . 451--452
I. Adawi Scattering of waves in one dimension . . 453--454
R. L. Flurry, Jr. Site symmetry in molecular point groups 455--458
T. C. Collins and
R. N. Euwema and
A. B. Kunz A study of energy-dependent operators
which simulate exchange-correlation
operators . . . . . . . . . . . . . . . 459--461
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Dirk Stigter and
John A. Schellman Electrostatic representations of
molecular groups . . . . . . . . . . . . 1--13
G. G. Hall Gauge invariant Gaussian orbitals and
the ab initio calculation of diamagnetic
susceptibility for molecules . . . . . . 15--25
K. L. Kapoor The site of protonation in
amino-substituted pteridines . . . . . . 27--34
Göran Karlsson and
Michael C. Zerner Determination of one-centre core
integrals from the average energies of
atomic configurations . . . . . . . . . 35--49
M. Afzal and
A. A. Frost A floating spherical Gaussian orbital
model of molecular structure. XII.
Analysis of energy terms affecting the
geometry of the water molecule . . . . . 51--62
G. Cha\lasi\'nski and
B. Jeziorski Exact calculation of exchange
polarization energy for H ion . . . . . 63--73
M. Elder Use of Molecular Symmetry in SCF
Calculations . . . . . . . . . . . . . . 75--85
W. G. Laidlaw Stability conditions for the solutions
of the Hartree--Fock equations. VII.
Stability of some closed-shell
nonalternant systems . . . . . . . . . . 87--108
Francis Marinelli Theorie des orbitals moléculaires:
recherche d'une base STO homog\`ene pour
les atomes alcalins et leur série
isoélectronique. (French) [Molecular
orbital theory: search for a homogeneous
STO basis for the alkali atoms and their
isoelectronic series] . . . . . . . . . 109--125
Hans-Herbert Schmidtke Über die Topologie und Orbitalstruktur
Symmetrischer Moleküle. (German) [On the
topology and orbital structure of
symmetric molecules] . . . . . . . . . . 127--130
A. Norman Jette A convenient method for evaluating two
center integrals . . . . . . . . . . . . 131--132
O. Goscinski and
E. Brändas and
B. Laskowski and
P. Van Leuven and
W. Th. A. M. Van Der Lugt Padé approximants to physical properties
via inner projections . . . . . . . . . 133--134
Anonymous Announcement . . . . . . . . . . . . . . 135--135
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Per-Olov Löwdin Obituary . . . . . . . . . . . . . . . . i--i
J. F. Gouyet Le champ autocoherent non hermitien.
(French) [The non-Hermitian self
consistent field] . . . . . . . . . . . 139--153
E. Lombardi and
R. Ritter and
L. Jansen Effect of many-body interactions on the
stability of rare-gas halides . . . . . 155--171
Toshitaka Terasaka and
Youko Nedachi Equation for the screened potential . . 173--186
E. L. Mehler Product of group-function expansions for
correlated wave functions . . . . . . . 187--193
E. Blaisten-Barojas and
M. Allavena An application of Green's functions to
the study of the vibration-translation
coupling of trapped oscillators in a
linear chain . . . . . . . . . . . . . . 195--213
Usha Kumari and
N. K. Ray Spin density distributions in some
fluorinated radical cations . . . . . . 215--222
G. L. Bendazzoli and
M. Dixon and
P. Palmieri One-electron properties from approximate
LCAO--SCF wave functions . . . . . . . . 223--232
Ante Graovac and
Hendrik J. Monkhorst and
Tomislav Zivkovic Slater Orbital Molecular Integrals with
Numerical Fourier Transform Methods. I.
(Coplanar) Multicenter Exchange
Integrals over 1s Orbitals . . . . . . . 233--251
M. L. Ellzey, Jr. Sequence-adapted molecular tensors:
Algebraic methods and application to
crystal field theory . . . . . . . . . . 253--284
W. D. Moseley, Jr. Integrals of quantum chemical interest
in bases of Laguerre functions. I.
Functions of order $2 l + 2$ . . . . . . 285--300
Pancracio Palting and
William A. Sanders Simple test of the utility of modified
Hartree--Fock orbitals: The He atom . . 301--307
Clyde Edmiston and
Peter Lindner On the dimerization of BH$_3$ and the
associated delocalization (resonance)
energy . . . . . . . . . . . . . . . . . 309--318
R. G. Carbonell and
M. D. Kostin Tunneling phenomena in three-dimensional
double-well potentials . . . . . . . . . 319--332
E. Beretta and
F. Vetrano A double perturbation theory for
molecular complexes . . . . . . . . . . 333--344
B. L. Burrows Bounds for Hartree--Fock perturbation
theory . . . . . . . . . . . . . . . . . 345--355
L. Bouscasse and
R. Phan-Tan-Luu and
E. J. Vincent and
Et. J. Metzger Technique d'optimisation de l'énergie SCF
en fonction des exposants de Slater.
(French) [Optimization technique for the
SCF energy as a function of Slater
exponents] . . . . . . . . . . . . . . . 357--364
Osamu Matsuoka Molecular integrals of relativistic
effects with Gaussian-type orbitals . . 365--381
L. L. Boyle and
Z. O\.zgo Icosahedral irreducible tensors and
their applications . . . . . . . . . . . 383--404
Syed Sajjad Zaheer Adnan and
Sadhan Basu Cotton--Mouton constant of benzene
calculated by free electron wave
functions . . . . . . . . . . . . . . . 405--406
P. Da R. Andrade and
A. Holz Molecular orbital admixture coefficient
by Raman scattering . . . . . . . . . . 407--409
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Lydia S. Salmon Convergence of the completely separated
bipolar expansion of $r_{12}^{-1}$ . . . 411--424
M. M. Mestechkin Some developments in the spin-extended
Hartree--Fock method . . . . . . . . . . 425--457
R. Kari and
B. T. Sutcliffe Direct minimization of the energy
functional in LCAO--MO calculations . . 459--473
Luis M. Tel and
Saul Wolfe and
Imre G. Csizmadia A comparative quantum chemical study of
ethylcarbonium ion and
hydroxymethylcarbonium ion . . . . . . . 475--490
A. K. Bhattacharya and
P. K. Mukherjee Coupled Hartree--Fock calculation of the
uniform field quadrupole
polarizabilities and shielding factors
of S-state ions . . . . . . . . . . . . 491--499
Jean-Louis Calais and
Gunnar Sperber A study of the AMO method as applied to
the lithium metal. I. Review, results,
and discussion . . . . . . . . . . . . . 501--520
Gunnar Sperber and
Jean-Louis Calais A study of the AMO method as applied to
the lithium metal. II. The first-order
density matrix and the shape of the
Fermi surface . . . . . . . . . . . . . 521--536
Gunnar Sperber A study of the AMO method as applied to
the lithium metal. III. A method for
calculating the total electronic energy
of crystals in the LCAO approximation 537--546
S. Suhai and
J. Ladik CNDO/2 and MINDO/2 energy band
structures of some homopolynucleotides 547--560
D. F. Scofield A note on Löwdin orthogonalization and
the square root of a positive
self-adjoint matrix . . . . . . . . . . 561--568
G. Náray-Szabó Decoupled Hartree--Fock methods. II.
Calculation of the potential curves of
diatomic molecules . . . . . . . . . . . 569--581
I. Mayer and
J. Ladik and
G. Biczó Spin projected extended Hartree--Fock
equations . . . . . . . . . . . . . . . 583--608
Tae-Kyu Ha and
Chester T. O'Konski Properties of pyridine and pyrazine from
ab initio molecular orbital wave
functions . . . . . . . . . . . . . . . 609--622
A. Go\l\kebiewski and
J. Mrozek Modified Gaussian functions and their
use in quantum chemistry. I. Integrals 623--634
Thomas B. Garrett and
Daniel Zeroka and
Paul McGuire and
David A. Micha Errata . . . . . . . . . . . . . . . . . 635--636
Anonymous Announcements . . . . . . . . . . . . . 637--637
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
I. Ts. Lyast and
A. Ya. Biktimirov Application of Local Energy Method to
the Estimation of the Correlation in
Geminals . . . . . . . . . . . . . . . . 641--646
W. A. Seitz and
D. J. Klein Computations on Heisenberg Spin Models 647--665
P. Lindner and
K-F. Berggren A nearly free electron model for the
dihydrides of the Alkaline-Earth metals 667--674
G. F. Majorino and
C. Rubino On the accuracy of the many-points local
procedures . . . . . . . . . . . . . . . 675--686
Yves G. Smeyers and
L. Doreste-Suarez Half-Projected and Projected
Hartree--Fock Calculations for Singlet
Ground States. i. four-Electron Atomic
Systems . . . . . . . . . . . . . . . . 687--698
V. R. Saunders and
I. H. Hillier A ``Level--Shifting'' method for
converging closed shell Hartree--Fock
wave functions . . . . . . . . . . . . . 699--705
Earl C. Cook, Jr. and
Darrell Ebbing Core model calculation of the electric
field gradient: Projection operator
formalism with application to NH$_3$ . . 707--715
Pancracio Palting Direct determination of pseudonatural
orbitals . . . . . . . . . . . . . . . . 717--723
Albert P. Mortola and
Harold Basch and
Jules W. Moskowitz An Ab Initio study of the permanganate
ion . . . . . . . . . . . . . . . . . . 725--737
B. A. Men and
V. L. Cherepanov and
A. N. Men Group theoretical methods for
determining permitted terms of the
electronic states of complexes in
crystals. III. The use of plethysm for
classification of the permitted terms of
impurity complexes in crystal . . . . . 739--743
G. Cha\lasi\'nski and
B. Jeziorski Multipole structure of exchange
polarization energy for H$_2^+$ Ion . . 745--757
Stephen R. Langhoff and
Ernest R. Davidson An Ab Initio calculation of the spin
dipole-dipole parameters for methylene 759--777
R. Moccia Time-dependent variational principle . . 779--783
P. Pyykkö and
E. Pajanne and
Mitio Inokuti Hydrogen-like relativistic corrections
for electric and magnetic hyperfine
integrals . . . . . . . . . . . . . . . 785--806
Donald G. Truhlar Application of the
configuration-interaction method and the
random phase approximation to the Ab
Initio calculation of electronic
excitation energies of H$_2$O . . . . . 807--817
Claro T. Llaguno and
Shiv K. Gupta and
Stuart M. Rothstein Molecular orbital studies on small
molecules using H$_2^+$-type elliptical
basis orbitals. Application to H$_2^+$,
H$_2$, He$_2^{++}$ and H$_3^+$ . . . . . 819--834
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Robert C. Morrison and
Darwin W. Smith and
Everett G. Larson Partitioning schemes for the 2-matrix
and the pair density . . . . . . . . . . 837--852
Everett G. Larson Representable reference density matrices
induced by information theory . . . . . 853--867
Ermanno Gianinetti Optimization of molecular orbitals: Easy
parametrizations of little rotations
suitable for functional iteration . . . 869--876
Walter J. Deal and
Ralph H. Young Long-range dispersion interactions
involving excited atoms: The
H(1s)--H(2s) interaction . . . . . . . . 877--892
Gian Franco Tantardini and
Mario Raimondi and
Massimo Simonetta Ab initio valence bond calculations. I.
Methylene . . . . . . . . . . . . . . . 893--903
Ulf Wahlgren and
Björn Roos and
Erik Forslind A MO--SCF study of hydroxyl binding and
hydroxyl diffusion in pure and
fluorine-containing hydroxyapatite . . . 905--925
Carlos F. Bunge and
Annik Bunge Symmetry eigenfunctions suitable for
many-electron theories and calculations.
I. Mainly atoms . . . . . . . . . . . . 927--944
Marc Benard and
André Julg Détermination des orbitales moléculaires
par minimisation directe de l'énergie de
l'état fondamental et des états excités des
molécules. (French) [Determination of
molecular orbitals by direct
minimization of the ground state and
excited state energies of molecules] . . 945--950
J. W. Johnson and
R. D. Poshusta Gaussian orbitals optimized for lower
bounds of hydrogenic atoms . . . . . . . 951--958
A. Riera and
William J. Meath Nondiagonal second order intermolecular
forces for interactions involving
molecules . . . . . . . . . . . . . . . 959--970
Hiroshi Tatewaki Effect of the exchange integral
$K_{2s2p}$ on the $2p$-orbitals of the
$^1$P and $^3$P states of the beryllium
isoelectronic sequence arising from the
configuration $(1s)^2(2s)(2p)$ . . . . . 971--984
L. N. Labzowsky and
Yu. E. Lozovik Conjugated molecules in strong magnetic
fields . . . . . . . . . . . . . . . . . 985--989
John E. Krizan and
Brian F. Lloyd Interactions between molecules in the
neighborhood of a long linear molecule 991--998
Stephen R. Langhoff and
Stephen T. Elbert and
Ernest R. Davidson A configuration interaction study of the
spin dipole-dipole parameters for
formaldehyde and methylene . . . . . . . 999--1019
A. Go\l\kebiewski and
J. Mrozek Modified Cartesian Gaussian functions
and their use in quantum chemistry . . . 1021--1028
K. Kapur and
K. V. Sane and
P. K. Srivastava Some remarks on Linderberg's relation 1029--1031
A. Rosengren and
B. Johansson DODS and the electron gas . . . . . . . 1033--1035
Peter Lindner Book Review: \booktitleThe quantum
theory of atoms, molecules and photons.
Author: John Avery. Published by:
McGraw-Hill, London, 1972. Price \pounds
$5\cdot50$. No. of pages: 378 . . . . . 1037--1037
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 Masthead . . . . . . . . . . . . . . . . fmi--fmii
William H. Fink Projection between basis sets: A means
of defining the electronic structure of
functional subunits . . . . . . . . . . 1045--1050
F. A. Matsen and
A. L. Ford Spin-free quantum chemistry. XII. Coarse
structure magnetic theory . . . . . . . 1051--1061
F. A. Matsen and
J. E. Suger and
J. M. Picone Spin-free quantum chemistry. XIII. Spin
waves . . . . . . . . . . . . . . . . . 1063--1075
F. A. Matsen and
J. G. Cosgrove and
J. M. Picone Spin-free quantum chemistry. XIV. The
infinite interaction range model for
ferromagnetism . . . . . . . . . . . . . 1077--1090
Esko Blokker A theory for the construction of the
irreducible representations of finite
groups. II . . . . . . . . . . . . . . . 1091--1097
S. Ehrenson and
G. D. Harp Importance sampling in local energy
calculations on H$_2$ . . . . . . . . . 1099--1116
B. G. Wybourne Lie algebras in quantum chemistry:
Symmetrized orbitals . . . . . . . . . . 1117--1137
Carlos E. Soliverez The use of irreducible operators for
determining the complete set of linearly
independent crystal field parameters . . 1139--1144
Tai-Ichi Shibuya and
Oktay Sinano\uglu Spin-free wave functions in
many-electron perturbation theory. I.
Closed-shell systems . . . . . . . . . . 1145--1158
Tai-Ichi Shibuya and
Oktay Sinano\uglu Spin-free wave functions in
many-electron perturbation theory. II.
Systems with one nonclosed shell . . . . 1159--1174
Donald G. Truhlar Ab initio Hartree--Fock calculations of
electronic wave functions for the
c\,$^3\Pi_u$ state of H$_2$ . . . . . . 1175--1182
A. B. Sannigrahi and
S. Noor Mohammad Selected valence electron split-shell
molecular orbital calculations on the
diatomic interhalogen molecules . . . . 1183--1192
I. Ròeggen Applications of Padé approximants of type
II in partitioning technique . . . . . . 1193--1201
I. G. Kaplan and
O. B. Rodimova Matrix elements of general configuration
of nonorthogonalized orbitals in state
with definite spin . . . . . . . . . . . 1203--1220
Jean-Louis Calais Book Review: \booktitleAnwendung der
Gruppentheorie in der Quantenmechanik.
Authors: M. J. Petraschen and E. D.
Trifonow. Published by: Akademie-Verlag,
Berlin, 1969. No. of pages: 240 . . . . 1221--1221
Dennis Caldwell Book Review: \booktitleThe Jerusalem
Symposia on Quantum Chemistry and
Biochemistry. Edited by E. D. Bergmann
and B. Pullman. Published by: The
Jerusalem Academy of Sciences and
Humanities. Jerusalem 1970, 1971, and
1972 . . . . . . . . . . . . . . . . . . 1221--1225
Anonymous Announcements . . . . . . . . . . . . . 1227--1228
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
G. Lonneaus Opening address at the Edward U. Condon
symposium . . . . . . . . . . . . . . . 1--1
J. C. Slater Introduction of E. U. Condon, Sanibel
Symposium January 22, 1973 . . . . . . . 3--5
E. U. Condon Reminiscences of a life in and out of
quantum mechanics . . . . . . . . . . . 7--22
Halis Odabasi Some evidence about the dynamical group
${\rm SO}(4, 2)$ symmetries of the
periodic table of elements . . . . . . . 23--33
Brian G. Wybourne The ``gruppen pest'' yesterday, today,
and tomorrow . . . . . . . . . . . . . . 35--43
Oktay Sinano\uglu Remarks on dynamical and noncompact
groups in physics and chemistry . . . . 45--52
O. Novaro Comment on the group theoretical
justification of the aufbau scheme . . . 53--56
Oktay Sinano\uglu Recent CI methods for the calculation of
pair correlations and more-electron
clusters in ground-state atoms . . . . . 57--63
Oktay Sinano\uglu On the agreement between dipole length
and dipole velocity calculated
oscillator strengths . . . . . . . . . . 65--67
S. Corvilain and
G. Verhaegen K-shell binding energies in C and O . . 69--81
P. S. Bagus and
A. J. Freeman and
F. Sasaki Correlation and multiplet hole theory of
core-electron energy splittings in
transition-metal ions . . . . . . . . . 83--92
Y. Yafet and
R. E. Watson Configuration interaction and screening
in the $s^2 p^4 d$ and $sp^6$
configurations . . . . . . . . . . . . . 93--101
John Gruninger and
William Clements and
Steven Jaworowicz Effective principal quantum numbers and
integral transform functions . . . . . . 103--109
Edwin J. Callan On the energies of two-electron atoms
and ions . . . . . . . . . . . . . . . . 111--115
Clarence M. Josefson and
Boris Musulin An accurate method for solution of
one-electron perturbation equations . . 117--122
Robert G. Parr The scientific contributions of S. F.
Boys . . . . . . . . . . . . . . . . . . 123--126
William H. Adams On the solution of the Schrödinger
equation for H$_2$ in terms of a wave
function least distorted from a product
of atomic wave functions . . . . . . . . 127--133
Fun-Min Wu and
Charles L. Beckel Theoretical determination of H$_2$
ground-state spectroscopic properties 135--141
Arnold Karo and
Morris Krauss and
Arnold C. Wahl Recent applications of the
multiconfiguration self-consistent field
method to polarizabilities, excited
states, van der Waals forces, and
triatomic surfaces . . . . . . . . . . . 143--159
J. M. Norbeck and
G. A. Gallup The first-row hydrides and influences of
orbital scaling on formally charged
valence bond structures . . . . . . . . 161--168
Ralph E. Christoffersen Ab initio calculations on large
molecules using molecular fragments
characterization of anthracene and
phenanthrene . . . . . . . . . . . . . . 169--179
Y. J. I'Haya and
F. Matsukawa Magneto-optical rotation in molecules.
V. The Verdet constant for the oxygen
molecule . . . . . . . . . . . . . . . . 181--184
Lionel Praud and
Bernard Levy and
Philippe Millie and
Gaston Berthier Ab initio second-order perturbation
calculations for excited and ionized
states of benzene isomers . . . . . . . 185--191
Giuseppe Del Re Bond properties from a localized
MO--LCAO approach . . . . . . . . . . . 193--206
Harry J. T. Preston and
Joyce J. Kaufman Ab-initio SCF calculations on pyrrole
and pyrazole . . . . . . . . . . . . . . 207--215
Y. Ellinger and
J. Serre An application of the nonrigid molecule
group theory to a problem of chemical
reactivity . . . . . . . . . . . . . . . 217--221
D. E. Ellis and
A. Seth Electron states and bonding in titanium
sulfide . . . . . . . . . . . . . . . . 223--229
Louis Chopin Cusachs and
Haven Scott Aldrich The shape of atomic orbitals . . . . . . 231--237
H. S. Aldrich and
J. T. Mague and
L. C. Cusachs Conformation and bonding of five- and
six-coordinate rhodium complexes from
ARCANA . . . . . . . . . . . . . . . . . 239--247
Joyce J. Kaufman and
Harry J. T. Preston and
Ellen Kerman and
L. Chopin Cusachs Comparison for pyrrole and pyrazole of
orbital energies and population analyses
from ab-initio SCF, CNDO/2, INDO,
extended Hückel, and ARCANA calculations 249--260
Peter Lindner and
Yngve Öhrn and
John R. Sabin A semi-empirical investigation of the
electronic structure and stability of
the oxycumulenes . . . . . . . . . . . . 261--267
Donald D. Shillady and
Carl Trindle Effects of chemical environment on the
carbonyl group . . . . . . . . . . . . . 269--278
J. B. Danese and
J. W. D. Connolly Non-muffin-tin charge density
corrections to
multiple-scattering-X$\alpha$-method . . 279--287
Robert A. Rouse Conformational analysis of saturated
heterocycles substituted final ozonides 289--294
C. Giessner-Prettre and
B. Pullman Molecular orbital calculations of the
long-range proton-proton coupling
constants in purine and pyrimidine
nucleosides . . . . . . . . . . . . . . 295--305
R. W. Harrison and
H. J. Lader and
L. P. Gary and
L. C. Cusachs Semiempirical molecular orbital
calculations: The ionization potentials
of HgI$_2$, the orbitals of the heavier
elements, and the approximation of
electron repulsion integrals . . . . . . 307--310
J. Alster Electric dipole moment calculations of
polyatomic molecules via iterative
extended Hückel wave functions . . . . . 311--318
Sungzong Kang and
Moon-Hae Cho Molecular orbital aspects of substituent
effects II . . . . . . . . . . . . . . . 319--327
Carl Trindle and
Thomas D. Bouman Nuclear spin statistics in fluxional
molecules . . . . . . . . . . . . . . . 329--335
Kazuyoshi Sakamoto and
Taisen Hayashi and
Y. J. I'Haya Core integrals of $2p \pi$-electron
evaluated from Heisenberg's equation of
motion . . . . . . . . . . . . . . . . . 337--345
K. H. Johnson Recent applications of the
SCF--X$\alpha$ scattered-wave method to
complex molecules and solids . . . . . . 347--351
Peter Weinberger and
Daniel D. Konowalow A study of the ground states of N$_2$,
O$_2$, and F$_2$ and their ESCA spectra
by the multiple scattering X$\alpha$
method . . . . . . . . . . . . . . . . . 353--367
Joyce J. Kaufman Proposed use of charge--density contour
maps from ab initio SCF calculations to
calibrate sphere sizes for the
MS--X$\alpha$ method . . . . . . . . . . 369--370
R. P. Messmer A calculation of the optical and X-ray
photoemission transitions of
K$_2$PtCl$_4$ . . . . . . . . . . . . . 371--376
R. A. Bonham and
H. F. Wellenstein Measurement of quantities related to the
charge and momentum densities of atoms
and molecules by use of keV electron
scattering . . . . . . . . . . . . . . . 377--394
Lawrence B. Mendelsohn and
Frank Biggs and
Joseph B. Mann Relativistic Hartree--Fock Compton
profiles . . . . . . . . . . . . . . . . 395--407
S. Sheen and
R. Marchessault and
C. R. Mueller and
T. Anderson The practical inversion problem in
molecular beam scattering . . . . . . . 409--419
Pierre C. Sabatier Ambiguities in the construction of
potentials from phase shifts . . . . . . 421--425
J. Brickmann Variational calculations of eigenstates
for intramolecular nuclear motions using
nontensor product bases . . . . . . . . 427--436
E. L. Mehler Independent pair-potential correlated
wave functions . . . . . . . . . . . . . 437--442
P. W. Langhoff Separation theorem for first-order
pair-correlation equations . . . . . . . 443--448
Rodney J. Bartlett and
John C. Bellum and
Erkki J. Brändas The treatment of correlation effects in
second-order properties . . . . . . . . 449--462
Paul Westhaus Cluster expansions of canonically
transformed Hamiltonians and effective
interactions . . . . . . . . . . . . . . 463--477
William L. Clinton A density-matrix formulation of the
Hartree--Fock--Bogoliubov equations for
space-dependent superconductivity . . . 479--489
K. D. Jordan Use of Unrestricted Hartree--Fock wave
functions in RPA calculations . . . . . 491--504
W. L. Clinton and
C. A. Frishberg and
L. J. Massa and
P. A. Oldfield Methods for obtaining an
electron-density matrix from X-ray
diffraction data . . . . . . . . . . . . 505--514
Hiroshi Kashiwagi and
Fukashi Sasaki A Generalization of the Löwdin
Orthogonalization . . . . . . . . . . . 515--520
Yutze Chow and
C. J. Liu A unified analysis of some different
approaches to spin-wave theory . . . . . 521--525
Michael Schlüter Pseudopotential charge densities of
trigonal Se and Te . . . . . . . . . . . 527--532
J. C. Slater Future prospects for the X$_\alpha$
method . . . . . . . . . . . . . . . . . 533--544
G. S. Painter Recent developments for treating
non-muffin-tin potentials and charge
densities in band structure and cluster
calculations . . . . . . . . . . . . . . 545--549
T. C. Collins and
A. B. Kunz and
J. T. Devreese An excited state of alkali halides . . . 551--557
N. E. Brener Wave-vector- and frequency-dependent
dielectric functions in the
Hartree--Fock--Slater approximation . . 559--567
P. Stoney and
N. H. March Wavenumber dependent orbital
diamagnetism of nearly free electrons 569--576
Sidney Golden Time-dependent quantum statistical
inequalities . . . . . . . . . . . . . . 577--584
Herbert Jehle A program concerning intermolecular
forces and tissue-specific cell contacts 585--596
K. F. Berggren Metal-to-nonmetal transitions in
expanded states of sodium . . . . . . . 597--603
A. W. Overhauser Nonlocal properties of exchange and
correlation potentials in band-structure
calculations . . . . . . . . . . . . . . 605--605
G. T. Surratt and
R. N. Euwema and
D. L. Wilhite Hartree--Fock lattice constant and bulk
modulus of diamond . . . . . . . . . . . 607--611
G. G. Wepfer and
R. N. Euwema and
G. T. Surratt and
D. L. Wilhite Electron momentum distribution in
diamond . . . . . . . . . . . . . . . . 613--618
G. C. Fletcher and
B. A. Nudel Dependence of transition metal energy
bands on Hubbard parameters . . . . . . 619--627
A. Claesson and
W. Jones and
G. G. Chell and
N. H. March Many-electron and many-body force
effects in the lattice dynamics of
metals and semiconductors . . . . . . . 629--652
Charles P. Enz Lattice dynamics above structural phase
transitions . . . . . . . . . . . . . . 653--657
Bernd T. Matthias Superconductivity in 1972 . . . . . . . 659--659
Anonymous Masthead . . . . . . . . . . . . . . . . i--ii
J. P. Daudey and
P. Claverie and
J. P. Malrieu Perturbative ab initio calculations of
intermolecular energies. I. Method . . . 1--15
J. P. Daudey and
J. P. Malrieu and
Olivia Rojas Perturbative ab initio calculations of
intermolecular energies. II. The
He\dottedbondHe problem . . . . . . . . 17--28
J. P. Daudey Perturbative ab initio calculations of
intermolecular energies. III. The water
dimer . . . . . . . . . . . . . . . . . 29--43
M. M. Mestechkin and
G. E. Whyman Matrix formulation of the generalized
Hartree--Fock methods . . . . . . . . . 45--60
Stephen R. Langhoff and
Ernest R. Davidson Configuration interaction calculations
on the nitrogen molecule . . . . . . . . 61--72
A. Damommio and
M. Synek Accurate analytical self-consistent
field wave functions for Tm$^{2+}$ and
Tm$^{3+}$ . . . . . . . . . . . . . . . 73--78
S. C. Mathur and
Jai Singh More on molecular electronic structure
of metal phthalocyanines . . . . . . . . 79--82
Ernest R. Davidson Matrix elements for spin-adapted
configurations . . . . . . . . . . . . . 83--89
Daniel Zeroka Variation of the polarizability of the
hydrogen molecule ion and the hydrogen
molecule with internuclear separation 91--95
A. Gupta and
A. K. Bhattacharya and
P. K. Mukherjee Coupled Hartree Fock calculation of
static dipole polarizabilities and
shielding factors of open shell systems 97--105
A. I. Dement'ev and
N. F. Stepanov and
S. S. Yarovoi Convergence problems in the solution of
SCF equations . . . . . . . . . . . . . 107--117
M. K. Ali and
William J. Meath Floating one-center perturbation
treatments for H-like molecules based on
screened hydrogen atom or molecular puff
unperturbed problems . . . . . . . . . . 119--136
Delano P. Chong and
William R. Scott and
Chee P. Yue and
Pearl S. C. Wang and
Margaret L. Benston and
William E. Palke Application of the distinguishable
electron method . . . . . . . . . . . . 137--150
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
L. L. Boyle and
C. E. Schäuffer Alternative equivalent icosahedral
irreducible tensors . . . . . . . . . . 153--161
E. M. Ledovskaya and
M. I. Petrashen Symmetry in the Heitler-London method.
I. The connection of the molecular point
group with its electron permutation
group in the Heitler-London method . . . 163--169
E. M. Ledovskaya and
M. I. Petrashen Symmetry in the Heitler-London method.
II. The determination of the allowed
molecular multiplets . . . . . . . . . . 171--177
P. Th. Van Duijnen Molecular integrals over generalized
Gaussian basis sets . . . . . . . . . . 179--191
Claude Leibovici Structure de l'ion fluoronium FH et
chemin de la protonation du fluorure
d'hydrog\`ene. (French) [Structure of
the fluoronium ion FH and the
protonation path of hydrogen fluoride] 193--200
J. Delhalle On the need of precision in the
calculation of the LCAO density matrix
of polymers . . . . . . . . . . . . . . 201--208
A. D. Bandrauk Integral transform functions and
separable potentials . . . . . . . . . . 209--221
D. J. Klein and
A. A. Cantu Symmetry adaptation and the relation
between the spin-free and space-spin
formulations of electronic structure . . 223--233
D. J. Klein Comments on kets not strongly symmetry
adapted . . . . . . . . . . . . . . . . 235--245
Debashis Mukherjee A comparative calculation on excited
state energies of some conjugated
hydrocarbons . . . . . . . . . . . . . . 247--253
R. J. Boyd and
J. Katriel The Coulomb hole in the 2$^3$ S state of
the helium isoelectronic sequence . . . 255--261
Patrick Coffey Potential energy integrals in
semiempirical MO methods . . . . . . . . 263--266
G. A. Gallup Symmetries of $n$-electron wave
functions under various spatial groups 267--291
R. Moccia Static and dynamic first- and
second-order properties by variational
wave functions . . . . . . . . . . . . . 293--314
Anonymous Announcement . . . . . . . . . . . . . . 315--316
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Felicia A. Corsaro and
Françoise R. Solenberger and
Hendrik F. Hameka A variational perturbation treatment of
the hydrogen molecular ion using the
green function method on the united atom 319--333
E. Lombardi and
L. Pirola and
G. Tarantini and
L. Jansen and
R. Ritter Validity of the three-center,
four-electron model for stability of
rare gas halides on the basis of
exchange perturbation theory . . . . . . 335--345
E. König and
S. Kremer Irreducible tensor operator methods in
intermediate-field coupling . . . . . . 347--362
I. Mayer Spin projected EHF method: Calculations
for a four-electron model system . . . . 363--372
Rosa Caballol and
Ramóan Gallifa and
Josep M. Riera and
Ramóan Carbóa Generalized Open Shell SCF Theory . . . 373--394
Juhani Von Boehm and
Peter Krusius The self-consistent symmetrized OPW
method with an application to
crystalline selenium . . . . . . . . . . 395--422
Ramóan Carbóa Eigenspace manipulation in SCF theory:
General formalism . . . . . . . . . . . 423--426
A. I. Kiss and
A. Martin Molecules-in-molecules calculations with
fixed resonance integrals . . . . . . . 427--433
Herbert A. Pohl and
Donald R. Fowler An improved Hellmann-type
pseudopotential for atoms and molecules 435--450
D. N. Nanda and
P. T. Narasimhan Approximate valence-shell electron
unrestricted Hartree--Fock calculations
with orthogonalized atomic orbitals:
Proton hyperfine splittings in benzyl
and related radicals . . . . . . . . . . 451--465
M. V. Basilevsky and
M. M. Berenfeld Interaction of two H$_2$ molecules:
Comparative study of various
perturbation procedures . . . . . . . . 467--489
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
C. Laughlin and
M. R. Woodward and
A. T. Amos Brillouin--Wigner perturbation theory
and the generalized eigenvalue equation 491--498
C. Aslangul and
R. Constanciel and
R. Daudel and
L. Esnault and
E. V. Ludeña The loge theory as a starting point for
variational calculations. I. General
formalism . . . . . . . . . . . . . . . 499--522
T. K. Lim Waller--Hartree spin-free method . . . . 523--537
T. K. Lim SCF equations for pure spin states with
many-particle interactions . . . . . . . 539--546
G. M. Loubriel and
R. G. Selsby A technique for orbital exponent
optimization in ab initio HF SCF LCAO MO
calculations . . . . . . . . . . . . . . 547--557
J. Katriel and
E. Domany A study of the symmetry dilemma:
Second-order transitions . . . . . . . . 559--564
K. Sundaram Nonbonded interactions in membrane
active cyclic biopolymers. I.
Valinomycin--potassium ion complex . . . 565--583
W. Witschel and
B. Grosswendt Oscillator and hydrogenic matrix
elements by operator algebra . . . . . . 585--604
Fukashi Sasaki Matrix Elements in Configuration
Interaction Calculations . . . . . . . . 605--617
D. Garton Gradient of the general energy
expression . . . . . . . . . . . . . . . 619--621
William Stenger Intermediate problems for eigenvalues 623--625
D. Létoquart Simplification of Kronecker products for
the representations of point groups
having only one $n$-fold axis with $n
\geq 3$ . . . . . . . . . . . . . . . . 627--632
Anonymous Announcement . . . . . . . . . . . . . . 633--633
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Robert L. Matcha and
Mac B. Milleur Unified treatment of two-electron
integrals. II. One-center, electron
repulsion, spin-spin and spin-orbit
integrals containing r$_{ij}$ . . . . . 635--642
Milan Randi\'c Hybridization by the maximum overlap
method . . . . . . . . . . . . . . . . . 643--676
J. D. Pulfer and
M. A. Whitehead Hammerstein integral equivalent of
Riccati's equation . . . . . . . . . . . 677--692
J. D. Pulfer and
M. A. Whitehead The Hammerstein integral equation: a
general technique for constructing a
rapidly convergent Padé-type
approximation to the logarithmic
derivative . . . . . . . . . . . . . . . 693--706
Charles F. Jackels and
Ernest R. Davidson Equivalence-restricted open-shell SCF
theory . . . . . . . . . . . . . . . . . 707--714
P. E. S. Wormer and
A. Van der Avoird Transformation properties of
many-electron wave functions with
special attention to the relation
between pair-correlated DODS and
configuration interaction . . . . . . . 715--732
Yves G. Smeyers and
G. Delgado-Barrio Half-projected and projected
Hartree--Fock calculations for singlet
ground states. II. Lithium hydride . . . 733--743
R. V. Emanuel An investigation into the use of
expansion methods in the calculation of
chemical shifts and diamagnetic
susceptibilities . . . . . . . . . . . . 745--754
Takashi Kagawa and
Tomokazu Murai Electron correlation study for
two-electron atoms by a simple
correlated wave function . . . . . . . . 755--764
Susumu Narita and
Y. J. I'haya Dual-basis orthonormality-constrained
variation method . . . . . . . . . . . . 765--775
Patrick Coffey Virtual orbital transformation prior to
configuration interaction with localized
orbitals . . . . . . . . . . . . . . . . 777--782
M. Hackmeyer A general ab initio molecular
multi-configuration self-consistent
field algorithm . . . . . . . . . . . . 783--788
E. Nòrby Svendsen and
Hendrik F. Hameka Calculation of the magneto--optical
activity of the hydrogen molecule . . . 789--797
J. Hendekovi\'c Method of complex molecular orbitals . . 799--816
Robert S. Mulliken Molecular orbitals of nitrogen at small
internuclear distances . . . . . . . . . 817--821
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
C. R. Guerillot and
R. Lissillour Electronic correlation studies. II.
Self-correlated field method.
Application to ground state and first
$^1$P, $^3$P excited states of
two-electron atomic systems . . . . . . 825--838
A. P. Jucys and
V. M. Lazauskas Extended Hartree--Fock self-consistent
field with some results for
berylliumlike atomic systems . . . . . . 839--855
Stephen T. Elbert and
Ernest R. Davidson Ab initio calculations on urea . . . . . 857--892
I. Mayer Spin-Projected extended Hartree--Fock
equations. II. Odd-electron systems . . 893--899
Jan Linderberg and
Domingo Prato Dynamic Polarizability of Helium: a
Random Phase Approximation Calculation 901--913
Jan Almlöf Ab initio calculations on porphin . . . 915--924
Jan Linderberg and
Lloyd Seamans Matrix elements in all valence electron
models . . . . . . . . . . . . . . . . . 925--940
G. L. Bendazzoli and
P. Palmieri Spin-orbit interaction in polyatomic
molecules: Ab initio computations with
Gaussian orbitals . . . . . . . . . . . 941--950
J. \vCí\vzek and
J. Paldus and
I. Huba\vc Correlation effects in the low--lying
excited states of the PPP models of
alternant hydrocarbons. I. Qualitative
rules for the effect of limited
configuration interaction . . . . . . . 951--970
Barbara E. Ley and
Tony Thorpe and
Stuart M. Rothstein Error analysis of variationally
optimized upper- and lower-bound wave
functions for H . . . . . . . . . . . . 971--980
Kiyoshi Tanaka Basis dependence of wave functions of
the ground state and low-lying excited
states of planar formaldehyde . . . . . 981--993
Anonymous Book Reviews . . . . . . . . . . . . . . 995--995
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Executive Vice President Gunnar Wijkman Welcoming remarks . . . . . . . . . . . 1--1
Harry H. Sisler Remarks of welcome . . . . . . . . . . . 3--4
János Ladik All valence electron band structures of
simple periodic protein models . . . . . 5--11
Donald B. Boyd Structural and spectral properties of
the disulfide linkage in proteins and
other molecules . . . . . . . . . . . . 13--19
G. N. J. Port and
A. Pullman Quantum-mechanical studies of
environmental effects on biomolecules.
III. Ab initio model studies of the
hydration of peptides and proteins . . . 21--32
Alberte Pullman Ab initio studies on the binding of
Na$^+$ and K$^+$ to the fundamental
components of depsipeptides . . . . . . 33--42
John Cornelius and
John R. Sabin A CNDO estimate of the relative
affinities of taurine and isethionic
acid for alkali metal ions . . . . . . . 43--48
N. Colin Baird Simulation of hydrogen bonding in
biological systems: Ab initio
calculations for NH$_3$\bondNH$_3$ and
NH$_3$\bondNH$_4^+$ . . . . . . . . . . 49--54
Haven S. Aldrich and
L. Chopin Cusachs and
L. P. Gary Hydrogen bonding in mixed dimer systems
with water . . . . . . . . . . . . . . . 55--64
János Ladik The energy band structure and conduction
properties of DNA . . . . . . . . . . . 65--69
John T. Egan and
Thomas J. Swissler and
Robert Rein Some improvements in DNA interaction
calculations . . . . . . . . . . . . . . 71--79
M. Sundaralingam Evolution of conformational principles
in nucleic acids . . . . . . . . . . . . 81--91
B. Pullman and
H. Berthod and
P. H. Courriere The exploration of the conformational
properties of biological phenethylamines
by molecular orbital techniques . . . . 93--108
Sungzong Kang Conformation and electronic structures
of pilocarpine, a muscarinic agonist . . 109--117
Joyce J. Kaufman Discussion remarks on a possible
commonality in the etiology of chemical
carcinogenesis and allergy . . . . . . . 119--122
William C. Herndon Quantum theory of aromatic hydrocarbon
carcinogenesis . . . . . . . . . . . . . 123--134
W. Grant Cooper Theory of mutations. I. Wave mechanical
model for replication independent
mutations . . . . . . . . . . . . . . . 135--148
M. F. Murphy and
V. B. Haarstad and
F. B. Hahn Molecular orbital studies of the mast
cell zinc-histamine storage complex . . 149--157
Carl Lynn Johnson and
Jack Peter Green Molecular orbital studies on tryptamines
active on the LSD receptor of the rat
fundus strip . . . . . . . . . . . . . . 159--167
Yoshiya Shinagawa and
Yasuko Shinagawa Hückel MO studies on diuretics and
carbonic anhydrase inhibitors . . . . . 169--178
Gerald M. Maggiora and
Ludwik J. Weimann Electronic structure of porphyrins. III.
All-valence-electron SCF--MO--CI
calculations of the excited singlet
states of dianion and free base reduced
porphins . . . . . . . . . . . . . . . . 179--195
Joyce J. Kaufman A suggested procedure to improve the
description of lone pairs in the PCILO
or more general ab initio perturbative
configuration interaction schemes based
on localized orbitals . . . . . . . . . 197--199
R. H. Davies and
R. D. Bagnall and
W. G. M. Jones A quantitative interpretation of phase
effects in anaesthesia . . . . . . . . . 201--212
F. David Peat The emergence of structure and
organization from physical systems . . . 213--219
Sorin Comorosan The measurement problem in biology . . . 221--228
Robert Rosen The role of quantum theory in biology 229--232
Marcus C. Goodall and
William O. Romine and
Ronald J. Bradley Ion channels and neurotransmitters . . . 233--243
Sydney J. Webb Nutrition and in vivo rotational motion:
A microwave study . . . . . . . . . . . 245--251
C. F. Walter and
H. M. Eberspaecher and
J. P. Hughes An on-line method for the collection of
continuous data for enzyme-catalyzed
reactions . . . . . . . . . . . . . . . 253--258
Joyce J. Kaufman and
Ellen Kerman The structure of psychotropic drugs
(including theoretical prediction of a
new class of effective neuroleptics) . . 259--287
Joyce J. Kaufman and
Ellen Kerman and
Walter S. Koski Quantum chemical, other theoretical and
physicochemical studies on narcotics and
narcotic antagonists to understand their
mechanism of action . . . . . . . . . . 289--313
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Gunnar Lonaeus Opening address . . . . . . . . . . . . 1--1
Robert A. Bryan Welcoming remarks . . . . . . . . . . . 3--3
Charlotte Froese Fischer A multiconfiguration Hartree--Fock
approach to atomic structure
calculations . . . . . . . . . . . . . . 5--15
Donald R. Beck and
Cleanthis A. Nicolaides The effect of electron correlation on
atomic properties . . . . . . . . . . . 17--28
Edwin J. Callan On the ground state energies of
first-row atoms and ions . . . . . . . . 29--36
P. Csavinszky and
R. Hucek First-principles pseudo potential
calculation for obtaining the $(ns)$
energy levels of the K atom . . . . . . 37--47
Everett G. Larson and
Andreas F. Hall Concepts useful in the graphical
representation of the Coulomb hole:
Application to the description of the
ground state of the four-electron boron
ion B$^+$ . . . . . . . . . . . . . . . 49--57
Hans Kleinpoppen Spin, polarization, and coherence
effects in electron atom collision
processes . . . . . . . . . . . . . . . 59--72
J. H. Henkel and
C. A. Uzes Level-dependent new Tamm--Dancoff
calculations . . . . . . . . . . . . . . 73--79
J. C. Slater Recent improvements in the muffin-tin
method . . . . . . . . . . . . . . . . . 81--88
Arthur R. Williams Multiple scattering theory beyond the
muffin-tin approximation . . . . . . . . 89--108
L. Scheire and
P. Phariseau On the electronic structure of
spheroidal molecules . . . . . . . . . . 109--116
Jerry L. Ivey Local density exchange approximations
versus Hartree--Fock for ground-state
calculations . . . . . . . . . . . . . . 117--122
Harel Weinstein On the possible use of analytic
potentials in the scattered-wave method 123--125
A. Rosén and
J. T. Waber Relativistic crystal-field radial
integrals for rare-earth ions . . . . . 127--136
Helge Johansen and
Björn Roos Ab initio calculation of the electronic
structure and geometry of Ni(CH$_3$)$_2$ 137--143
Sven Larsson and
Eeva-Kaarina Viinikka and
Manoel L. De Siqueira and
John W. D. Connolly The electronic structure of octahedral
transition metal halides as calculated
by the multiple scattering method . . . 145--160
Albert P. Mortola and
Jules W. Moskowitz and
Notker Rösch Application of the multiple scattering
X$\alpha$ method to the
dirheniumoctachloride anion
Re$_2$Cl$_8$$^{2-}$ . . . . . . . . . . 161--167
A. Pullman and
A. M. Armbruster An ab initio study of the hydration and
ammoniation of ammonium ions . . . . . . 169--176
Germund Höjer and
Jaime Keller A short note on the possible
stabilization of the local water
structure in the liquid due to an oxygen
or a nitrogen molecule . . . . . . . . . 177--178
Kenneth J. Miller Partitioning of molecular systems and
subsystem replacement by single-centered
perturbations: I. A partitioning theorem
and the pseudo substituent technique . . 179--186
Douglas Franklyn Sherman and
Daniel Dilella and
Kenneth J. Miller Partitioning of molecular systems and
subsystem replacement by single-centered
perturbations: II. Applications of the
pseudo substituent technique within
Hückel molecular orbital theory . . . . . 187--199
Robert A. Rouse Conformational analysis of saturated
heterocycles ab initio studies of
ethylene ozonides . . . . . . . . . . . 201--207
Sandra Z. Engelke and
Charles L. Beckel Extended Hückel $\beta$ parameters
applied to diatomic molecules . . . . . 209--217
Elise Kochanski Description of the dispersion term
between two molecules and two atoms from
an ab initio perturbative procedure:
H$_2$ $+$ H$_2$ and Ne $+$ Ne . . . . . 219--227
John C. Bellum and
David A. Micha A study of single-electron and total
energies for some pairs of noble gas
atoms . . . . . . . . . . . . . . . . . 229--240
W. Ko\los Long- and intermediate-range interaction
between two ground state hydrogen atoms 241--252
Michael J. Redmon and
David A. Micha Interaction potentials and dynamics for
Li $+$ F collisions . . . . . . . . . . 253--262
David A. Micha Recent developments in the theory of
reactive molecular collisions . . . . . 263--269
Rodney J. Bartlett and
David M. Silver Correlation energy in LiH, BH, and HF
with many-body perturbation theory using
Slater-type atomic orbitals . . . . . . 271--276
Colin Thomson and
Douglas A. Brotchie An ab initio study of the electronic
structure and isotropic hyperfine
coupling constants of HCO, FCO, and HBF
using different Gaussian basis sets . . 277--284
M. Raimondi and
G. F. Tantardini and
M. Simonetta Ab initio valence bond treatment of
simple molecules . . . . . . . . . . . . 285--291
J. Paldus and
J. \vCi\vzek and
I. Huba\vC Correlation effects in the low-lying
excited states of the PPP models of
alternant hydrocarbons. II. State
correlation diagrams . . . . . . . . . . 293--303
Jian-Min Yuan and
John C. Light Direct calculation of the electron
density via the Milne equation . . . . . 305--311
F. David Peat Suggested applications of the density
matrix . . . . . . . . . . . . . . . . . 313--321
Ren Imai and
Tsung-Tai Chen and
Jack Simons Direct calculation of density matrices:
Natural orbitals and occupation numbers
of model conjugated molecules . . . . . 323--333
C. George and
I. Prigogine Quantum mechanics of dissipative systems
and noncanonical formalism . . . . . . . 335--346
P. W. Langhoff Stieltjes-integral approximations to
elementary dispersion relations . . . . 347--361
R. Ahlberg Dispersion coefficients and
frequency-dependent polarizabilities . . 363--377
F. A. Matsen The unitary group formulation of the
$N$-particle problem . . . . . . . . . . 379--388
Edmond Weislinger and
Gabriel Olivier The classical and quantum mechanical
virial theorem . . . . . . . . . . . . . 389--401
M. A. Pokrant and
A. A. Broyles and
R. L. Coldwell Nonzero temperature variational
principle . . . . . . . . . . . . . . . 403--412
Geoffrey Hunter Conditional probability amplitude
analysis of coupled harmonic oscillators 413--420
D. F. Scofield Approximate self-consistent Green's
functions for solids . . . . . . . . . . 421--436
T. C. Collins and
A. B. Kunz Excitation Hamiltonian of electronic
systems using $\hat{O}\hat{A}\hat{O}$ 437--445
Jens Oddershede and
Lalit Kumar and
Hendrik J. Monkhorst On the Hartree--Fock limit for metallic
hydrogen with plane wave basis . . . . . 447--450
Michael Boring Computed energy gap in krypton . . . . . 451--455
Lothar Fritsche and
Mohammad Rafat-Mehr Band structure calculation for realistic
(non-muffin-tin) potentials based on the
rigorous cellular method . . . . . . . . 457--463
Roy C. Chaney and
Franklin Dorman Application of the method of tight
binding for determining the excited
bands of sodium and potassium . . . . . 465--472
D. D. Koelling On the efficient solution of the
relativistic APW secular equation for
both eigenvalues and eigenvectors . . . 473--481
Wolfgang Brunn and
Lothar Fritsche and
Klaus Hermann Calculation of the adsorption energy of
hydrogen on CR and Mo (001) surfaces by
the MS X$_\alpha$ method . . . . . . . . 483--490
Morrel H. Cohen and
John A. Hertz and
Paul M. Horn and
Vinod K. S. Shante The metal-ferroelectric transition in
TTF--TCNQ . . . . . . . . . . . . . . . 491--498
Bernd T. Matthias Superconductivity in 1973 . . . . . . . 499--500
Orville W. Day and
Darwin W. Smith and
Claude Garrod A generalization of the Hartree--Fock
one-particle potential . . . . . . . . . 501--509
Darwin W. Smith and
Orville W. Day Natural transition orbitals and Rowe's
equations of motion . . . . . . . . . . 511--513
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
A. Gupta and
H. P. Roy and
P. K. Mukherjee Coupled Hartree--Fock calculation of
static and shielding factors for open
shell atomic systems . . . . . . . . . . 1--8
G. Náray-Szabó All-pair wave function and reduced
variational equation for electronic
systems . . . . . . . . . . . . . . . . 9--21
P. E. H. Minchin and
B. G. Wybourne Effective operators and the
$Z$-expansion method . . . . . . . . . . 23--34
M. A. Kamel and
L. N. Labzowsky Density matrix expansions and their
application in the theory of the
many-electron systems . . . . . . . . . 35--46
Ralph H. Young Divergence of the R$^{-1}$ expansion for
the second-order H--H interaction . . . 47--50
Tosinobu Anno and
Hirohide Teruya Some remarks on the semiempirical
one-center electron repulsion integrals 51--65
David M. Bishop and
Barbara E. Schneider A new integral transform basis function 67--74
H. P. Roy and
A. Gupta and
P. K. Mukherjee Frequency-dependent polarizability of
open-shell atomic systems . . . . . . . 75--81
R. G. Selsby Variable $\zeta$ calculation for
self-consistent screening parameters in
ab initio molecular theory . . . . . . . 83--102
Erkki Brändas and
Michael Hehenberger and
Harold V. McIntosh Dispersion Relations and Spectral
Densities . . . . . . . . . . . . . . . 103--117
M. Berrondo and
D. H. Rojas Potential surface crossings for diatomic
molecules . . . . . . . . . . . . . . . 119--131
W. Ko\los Long- and intermediate-range interaction
between hydrogen atoms in the
B\,$^1\Sigma$ state . . . . . . . . . . 133--142
P. S. Bagus and
B. I. Bennett Singlet--triplet splittings as obtained
from the X $\alpha$-scattered wave
method: A theoretical analysis . . . . . 143--148
James S. Sims and
Stanley A. Hagstrom Combined CI--HY studies of atomic
states. II. Compact wave functions for
the be ground state . . . . . . . . . . 149--156
F. A. Matsen and
J. M. Picone and
T. L. Welsher Spin-free quantum chemistry. XV
Spin-only neutron diffraction . . . . . 157--169
F. A. Matsen and
T. L. Welsher Spin-free quantum chemistry. XVI. Spin
correlation . . . . . . . . . . . . . . 171--188
Charles E. Reid and
Erkki J. Brändas Integrals of harmonic oscillator
eigenfunctions over powers of $x$ . . . 189--191
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Ramón Carbó and
Miguel Martin Electrostatic molecular potentials:
Mulliken approximation . . . . . . . . . 193--214
P. Csavinszky and
R. Hucek A first-principle pseudopotential
calculation of the ($ns$) energy levels
of the K atom. II . . . . . . . . . . . 215--227
J. S. Binkley and
J. A. Pople Mòller--Plesset theory for atomic ground
state energies . . . . . . . . . . . . . 229--236
Geoffrey Hunter Conditional probability amplitudes in
wave mechanics . . . . . . . . . . . . . 237--242
Ante Graovac and
Hendrik J. Monkhorst and
M. L. Glasser Computation of Fourier transform
quantities in Hartree--Fock calculations
for simple crystals . . . . . . . . . . 243--259
A. I. Kiss and
F. Joó Theoretical investigation of the
$\pi$-electronic structure and spectra
of protonated aromatic carbonyl
compounds . . . . . . . . . . . . . . . 261--271
Charlotte Froese Fischer A correlation study of Li ground state
by the MCHF procedure . . . . . . . . . 273--285
Yasuyo Horino and
Hiroshi Tatewaki The electronic structure of the excited
states for B, C$^+$, and C arising from
the configuration $1s^2 2s 2p^n$ --- the
effect of removal of the ``equivalence''
restriction . . . . . . . . . . . . . . 287--299
W. R. Fimple and
S. P. White A finite-difference solution of the
Hartree--Fock equations for diatomic
molecules . . . . . . . . . . . . . . . 301--324
Bryan J. Dalton and
Philip D. Nicholson Nonrigid molecule effects in molecules
with linear or nongeometrically
equivalent equilibrium configurations 325--377
V. Raina and
P. K. Srivastava and
K. V. Sane Square well model and the functional
form for the resonance integral . . . . 379--381
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
A. K. Bhattacharya and
R. K. Moitra and
A. Mukherji Corrections to coupled Hartree--Fock
theory: the rearrangement effect . . . . 385--392
K. Sundaram Applications of an optimization
technique in submolecular biology . . . 393--402
Maurice R. Kibler Comparison between the point-charge
electrostatic model and the angular
overlap model: The general case . . . . 403--420
Maurice R. Kibler An alternative parametrization for the
theory of complex spectra . . . . . . . 421--429
I. Ròeggen Resolvent technique and Padé approximants
in configuration interaction
calculations . . . . . . . . . . . . . . 431--443
John S. Avery Enhanced probability for the
photoelectric effect in a Faraday cage 445--457
Helge Johansen Ab initio calculation of the electronic
structure of TCNQ and its ions . . . . . 459--471
Philip Rosen Ultraviolet carcinogenesis . . . . . . . 473--478
Michael F. Barnsley and
Peter D. Robinson Variational bounds on transition
probabilities . . . . . . . . . . . . . 479--487
T. K. Lim Spin densities in the Waller--Hartree
spin-free method . . . . . . . . . . . . 489--493
H. P. Roy and
A. K. Bhattacharya Rearrangement correction to higher
polarizabilities of two-electron systems 495--504
Tai-Ichi Shibuya and
Yasumasa J. I'haya and
Vincent McKoy Dynamical screening by
$\Sigma$-electrons in $\pi$-electron
transitions: Treatment in the
equations-of-motion method . . . . . . . 505--516
I. Mayer and
J. Kondász Spin-projected EHF method. II. The
equations for successive optimization of
the orbitals in the many-electron case 517--526
I. Mayer and
M. Kertész Spin-projected EHF method. III.
Applications to $\pi$-electron systems 527--536
G. L. Bendazzoli and
P. Palmieri Ab initio computations of spin-orbit
interactions in polyatomic molecules.
Splitting of sulfur L$_{II}, {III}$
states and singlet--triplet transitions
in SO$_2$ . . . . . . . . . . . . . . . 537--544
Atri Mukhopadhyay and
Raj Kumar Moitra and
Debashis Mukherjee On a new partitioning of the Hamiltonian
in many-body calculation of
pair-correlation energies in
closed-shell systems . . . . . . . . . . 545--554
I. Mayer Erratum . . . . . . . . . . . . . . . . 555--555
Anonymous Announcements . . . . . . . . . . . . . 557--557
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
J. O. Nordling Effect of approximate linear dependence
on the solution of the eigenvalue
problem: A study by means of the
super-secular equation . . . . . . . . . 561--581
Jaime Keller SC Cellular multiple scattering in
molecular electronic structure
calculations . . . . . . . . . . . . . . 583--604
I. A. Misurkin and
A. A. Ovchinnikov and
G. A. Vinogradov Electronic structure and collective
excitations of long molecules with
conjugation in the main chain . . . . . 605--625
R. Lissillour and
C. R. Guerillot Electronic correlation studies. III.
Self-correlated field method.
Application to $^2$S ground state and
$^2$P excited state of three-electron
atomic systems . . . . . . . . . . . . . 627--634
R. D. Poshusta and
V. P. Agrawal and
W. D. Moseley On the use of Gaussian shell type basis
orbitals for single-center expansions.
I. Evaluation of integrals . . . . . . . 635--647
Dorian M. Hatch Selected stable states in large quantum
systems . . . . . . . . . . . . . . . . 649--655
B. A. Men and
P. T. Varshavsky and
A. N. Men Many-centered and one-centered plethysms
in the problem of many centers . . . . . 657--668
B. A. Men and
M. L. Leschinsky and
A. N. Men The ``seniority'' classification of spin
Hamiltonian and states of complexes and
molecules in approximation of
one-centered plethysms . . . . . . . . . 669--681
N. N. Tyutyulkov A generalized formula for the energies
of alternant molecular orbitals. I.
Homonuclear molecules . . . . . . . . . 683--689
N. I. Lazukova and
V. A. Gubanov and
R. N. Pletnev Electric field gradient calculation in
V$_2$O$_5$ . . . . . . . . . . . . . . . 691--700
Steven Adams and
Shlomo Nir and
Robert Rein Perturbation theories and wave functions
for calculation of electronic
polarizabilities application to DNA
bases . . . . . . . . . . . . . . . . . 701--710
L. N. Ivanov and
U. I. Safronova Perturbation theory for degenerate
states of atomic and molecular systems 711--719
A. P. Jucys and
K. V. Sabas and
Z. J. Kupliauskis Nonorthogonal radial orbitals for the
configuration $l^n l$ . . . . . . . . . 721--741
A. P. Jucys and
K. V. Sabas and
Z. J. Kupliauskis The spin-orbit interaction in the
configuration nl$^N$n'l using
nonorthogonal radial orbitals . . . . . 743--754
Dennis Caldwell Book Review: \booktitleAdvances in
radiation chemistry. Vol. 4. Edited by:
M. Burton and J. L. Magee. Published by:
Wiley-Interscience, John Wiley & Sons,
Inc. New York, 1974 . . . . . . . . . . 755--757
John R. Sabin Book Review: \booktitleBibliography of
ab initio molecular wave functions.
Supplement for 1970--1973. Authors: W.
G. Richards, T. E. H. Walker, L.
Farnell, and P. R. Scott. Published by:
Oxford University Press, London, 1974.
Price: \$29.95 (\pounds 9.50) No. of
Pages: 358} . . . . . . . . . . . . . . 757--758
K. Sundaram Nonbonded interactions in membrane
active cyclic biopolymers. I.
valinomycin-potassium ion complex . . . 759--759
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
M. M. Mestechkin and
G. E. Whyman Density matrix in the open shell theory 761--773
H. Stoll and
H. Preuss Hartree--Fock calculation of cohesive
energies and equilibrium lattice
constants for solid Li and Be . . . . . 775--787
Poul W. Thulstrup Smooth Interpolation, Fourier
Transformation, and Two-Center Overlap
Integrals For Numerical Atomic Orbitals 789--795
E. Nòrby Svendsen and
Hendrik F. Hameka Effect of the rotational motion of
molecules on their optical and
magneto-optical activity . . . . . . . . 797--815
S. H. Sheen and
J. G. Skofronick and
C. R. Mueller Effect of orbiting resonance on the
elastic differential cross sections . . 817--824
Yuri Dmitriev and
Björn Roos A variational principle for transition
and density matrices and approximations
to the equations-of-motion . . . . . . . 825--834
Ralph H. Young and
Walter J. Deal Nonadiabatic core polarization and
penetration correction in alkali-like
atoms: Model computations on excited
states of helium . . . . . . . . . . . . 835--853
H. Primas and
M. Schleicher A density functional representation of
quantum chemistry. II. Local quantum
field theories of molecular matter in
terms of the charge density operator do
not work . . . . . . . . . . . . . . . . 855--870
M. Schleicher and
H. Primas A density functional representation of
quantum chemistry. III. Rigorous
realization of the program in lattice
space . . . . . . . . . . . . . . . . . 871--886
L. Scheire and
P. Phariseau The electronic structure of molecules
having arbitrary boundaries . . . . . . 887--900
Per-Olof Nerbrant Application of many-body Green's
functions to the calculation of
molecular ionization potentials . . . . 901--916
P. Birner and
H.-J. Köhler and
C. Weiss Wechselwirkungen gerichteter
Ladungsverteilungen. I. IRDO
(intermediate retention of differential
overlap)-Berechnungen zum Einfluß des
einsamen Elektronenpaars am Stickstoff
auf die relative Acidität des $ \beta
$-Picolins. (German) [Interactions of
directed charge distributions. I. IRDO
(intermediate retention of differential
overlap) calculations on the influence
of the lone pair of electrons on
nitrogen on the relative acidity of the
$ \beta $ picoline] . . . . . . . . . . 917--922
D. Heidrich and
M. Grimmer Quantenchemische Untersuchungen zum
Mechanismus der elektrophilen
Substitution. I. Zur Potentialhyperfläche
des systems Benzol/H$^+$. (German)
[Quantum chemical studies on the
mechanism of electrophilic substitution.
I. Potential hypersurface of the
benzene/H$^+$ system] . . . . . . . . . 923--940
Jean-Louis Calais Studies in honour of Väinö Toivo Hovi on
the occasion of his sixtieth birthday.
Annales Universitatis Turkuensis, Series
A No. 162, 1973 . . . . . . . . . . . . 941--941
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Debashis Mukherjee Orbital optimisation in single
open-shell configurations: A sequential
unconstrained minimisation technique . . 943--949
E. V. Doktorov and
I. A. Malkin and
V. I. Man'ko Coherent states and asymptotic behavior
of the symmetric top wave functions . . 951--968
Tetsuo Morikawa Operator formalism for forming ket
vectors under some constraints . . . . . 969--973
D. K. Harriss and
I. G. Solev On the solution of the least-squares
local energy variance minimization
equations . . . . . . . . . . . . . . . 975--980
T. K. Lim Young operators and the Waller--Hartree
spinfree method . . . . . . . . . . . . 981--985
J. \vCí\vzek and
A. Pellégatti and
J. Paldus Correlation effects in the PPP model of
alternant $\pi$-electronic systems:
two-point Padé approximant approach . . . 987--1007
V. A. Kuprievich and
O. V. Shramko Improved convergence of self-consistence
procedures in the MC SCF theory . . . . 1009--1020
J. M. Barriel and
J. M. Riera and
F. Sanz and
R. Caballol and
M. Vidal and
R. Carbó Extended Hückel theory of
hydrogen-molecule interactions . . . . . 1021--1031
Yuri Dmitriev Adiabatic perturbation theory for the
degenerate case. I. Perturbation of
isolated degenerate or quasidegenerate
levels . . . . . . . . . . . . . . . . . 1033--1045
Yuri Dmitriev Adiabatic perturbation theory for the
degenerate case. II. Perturbation of
degenerate bound states embedded in the
continuum . . . . . . . . . . . . . . . 1047--1053
B. W. N. Lo Orbit-orbit molecular integrals over
Gaussian orbitals . . . . . . . . . . . 1055--1067
Eduardo V. Ludeña Variational principles for discontinuous
wave functions and the independent
particle model of electronic structure 1069--1085
M. Dugay and
J. Thomas Alternant molecular orbitals (AMO's) for
some organic semiconductors: Ion radical
salts from 7, 7, 8,
8-tetracyanoquinodimethane (TCNQ) and
chloranil/para-phenylenediamine (PDC)
charge transfer complex . . . . . . . . 1087--1095
J. S. Murty and
C. R. Sarma A method for the construction of
orthogonal spin eigenfunctions . . . . . 1097--1107
C. R. Sarma Spin projections for even electron
systems . . . . . . . . . . . . . . . . 1109--1112
Mark L. Olson and
Daniel D. Konowalow Energy of interaction of two hydrogen
atoms using contracted Gaussian type
valence-bond wavefunctions . . . . . . . 1113--1129
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
B. H. Brandow Formal Theory of Effective
$\pi$-Electron Hamiltonians . . . . . . ??
Pill-Soon Song and
Chen-An Chin and
Iwao Yamazaki and
Hiroaki Baba Electronic structure and photoreactivity
of the triplet states of
skin-sensitizing psoralens . . . . . . . 1--8
Ludwik J. Weimann and
Gerald M. Maggiora and
Paul E. Blatz Excited states of all-trans and
11-cis retinal: All valence-electron
SCF-MO-CI calculations . . . . . . . . . 9--24
Gilda H. Loew and
J. Randal Jester and
Donald Berkowitz and
Richard C. Newth Quantum chemical calculations of
flexible opiate narcotics: Methadone,
meperidine, and prodines . . . . . . . . 25--34
Joyce J. Kaufman and
Walter S. Koski Physicochemical, quantum chemical, and
other theoretical studies of the
mechanism of action of CNS agents:
Anesthetics, narcotics and narcotic
antagonists, and psychotropic drugs . . 35--57
Harel Weinstein Some new quantum chemical procedures for
the analysis of drug--receptor
interactions . . . . . . . . . . . . . . 59--69
Bernard Pullman and
Anil Saran Quantum-mechanical studies on the
conformation of phospholipids . . . . . 71--97
Robert Rein and
V. Renugopalakrishnan and
S. Nir and
T. J. Swissler Theoretical studies on the conformation
of peptides in solution I. Conformation
of N-acetyl glycine N-methyl amide in
solution . . . . . . . . . . . . . . . . 99--107
V. Renugopalakrishnan and
M. Renugopalakrishnan and
Bibudhendra Sarkar Conformational analysis of
$\beta$-glycine, l-alanine, and
bisglycinato-Cu(II) complex . . . . . . 109--116
Charles R. Harmison Biophysical studies on two conformations
of a human plasma lipoprotein . . . . . 117--128
James E. McMahon and
James M. Pipas Predicting RNA secondary interactions
from primary sequence . . . . . . . . . 129--131
János J. Ladik Toward the electronic structure of real
DNA . . . . . . . . . . . . . . . . . . 133--143
Robert Rein and
Yves Coeckelenbergh and
John T. Egan Elaboration of the principle of base
complementarity and the elements of a
theory of point mutations . . . . . . . 145--153
Brian J. Duke and
Deidre R. Eilers and
James E. Eilers and
Sungzong Kang and
A. Liberles and
Brian O'Leary Simulated ab initio molecular orbital
calculations of large polynuclear
aromatic hydrocarbons . . . . . . . . . 155--170
W. Brock Neely The use of molecular orbital
calculations as an aid in screening
aromatic amines as potential carcinogens 171--177
J. D. Memory Electrophilic superdelocalizability and
the Pullman theory of carcinogenesis . . 179--180
Carlo Petrongolo and
Jacopo Tomasi The use of the electrostatic molecular
potential in quantum pharmacology. I. Ab
initio results . . . . . . . . . . . . . 181--190
William Paul Purcell Quantitative structure--activity
relationships of psychotropic agents . . 191--196
Arthur McB. Block and
Richard G. Clements Structure--activity correlations for
phenoxyacetic acids and indoleacetic
acids used for plant growth regulation 197--202
H. J. R. Weintraub and
A. J. Hopfinger The CAMSEQ software system in drug
design calculations . . . . . . . . . . 203--208
Garret Vanderkooi Thermodynamics of membrane structure:
Implications for pharmacology . . . . . 209--219
Dan W. Urry Molecular mechanisms of ion permeation
of membranes . . . . . . . . . . . . . . 221--235
Sidney Born and
Kazuo Kitahara Hydrogen bonds in the sodium
conductivity of nerve membranes . . . . 237--257
Gregory Born and
John R. Sabin Ab Initio calculation of some
electronically excited states of a
hydrogen-bonded system: A preliminary
report . . . . . . . . . . . . . . . . . 259--262
Shlomo Nir Application of continuum field approach
to calculation of hydrogen bonding
energies in liquid water . . . . . . . . 263--270
Haven Scott Aldrich Molecular orbital studies involving
sulfur and selenium . . . . . . . . . . 271--278
Herbert E. Popkie and
Joyce J. Kaufman Test of charge-conserving integral
approximations for a variable retention
of diatomic differential overlap (VRDDO)
procedure for semi-ab initio molecular
orbital calculations on large molecules 279--288
H. S. Green and
T. Triffet Quantum mechanics and the brain . . . . 289--296
Koloman Laki Actin as an ancient nucleotide-binding
protein . . . . . . . . . . . . . . . . 297--305
Sidney W. Fox The matrix for the protobiological
quantum: Cosmic casino or shapes of
molecules? . . . . . . . . . . . . . . . 307--320
George E. Bass The comorosan effect: Toward a
perspective . . . . . . . . . . . . . . 321--324
Federico A. Vilallonga and
Johanna S. Hunt The effect of the injection of alkanols
and alkanediols beneath dipalmitoyl
phosphatidylethanol amine monolayers . . 325--329
S. Georghiou and
Jorge E. Churchich Nanosecond spectroscopy of retinol bound
to proteins . . . . . . . . . . . . . . 331--337
S. J. Webb and
M. E. Stoneham The display of in vivo energy states by
laser-Raman spectroscopy . . . . . . . . 339--343
John R. Sabin Editorial note . . . . . . . . . . . . . 345--345
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Gunnar Lonaeus Opening statement . . . . . . . . . . . 1--1
L. H. Thomas Reminiscences . . . . . . . . . . . . . 3--4
L. H. Thomas A new look at some old ideas about
quantum theory . . . . . . . . . . . . . 5--6
J. C. Slater Comparison of TFD and X$\alpha$ methods
for molecules and solids . . . . . . . . 7--21
S. Lundqvist Dynamical extensions of the
Thomas--Fermi theory . . . . . . . . . . 23--30
L. C. Biedenharn A remark on the Thomas--Fermi equation 31--33
George S. Handler Hermitian symmetry and low-order
statistical density matrices . . . . . . 35--42
A. E. S. Green and
R. H. Garvey and
C. H. Jackman A Thomas--Fermi-like analytic
independent particle model for atoms and
ions . . . . . . . . . . . . . . . . . . 43--50
J. T. Waber and
J. M. Canfield Relativistic effects in the
Thomas--Fermi atom . . . . . . . . . . . 51--58
J. Goodisman and
K. Yonei Minimum principles for the
Thomas--Fermi--Dirac density . . . . . . 59--66
M. Berrondo and
O. Goscinski Energy as a functional of the density
matrix . . . . . . . . . . . . . . . . . 67--73
L. C. Cusachs Remarks in tribute to Jeremy Musher
(1935-1974) . . . . . . . . . . . . . . 75--81
O. Gunnarsson and
P. Johansson and
S. Lundqvist and
B. I. Lundqvist Chemical binding in small molecules by
the spin-density-functional formalism 83--93
Hideo Sambe An approximate SCF MO theory of
molecules based on Slater's X$\alpha$
method . . . . . . . . . . . . . . . . . 95--104
L. Scheire and
P. Phariseau Calculation of the energy states in a
general molecular potential model a new
MSW approach . . . . . . . . . . . . . . 105--115
Bo G. Cartling On the use of a localized description of
the electronic structure of solids . . . 117--121
P. Csavinszky Position dependence of the exchange hole
in atoms and ions . . . . . . . . . . . 123--128
J. Weber and
J. W. D. Connolly MS--X$\alpha$ calculation of the barrier
to internal rotation in ethylene . . . . 129--136
Harry J. T. Preston and
Joyce J. Kaufman and
Walter S. Koski MS--X$\alpha$ calculations of polyhedral
boron compounds . . . . . . . . . . . . 137--145
F. Grein and
A. Banerjee A multiconfiguration method for excited
states of atoms and molecules . . . . . 147--154
Oktay Sinano\uglu Charge densities and transition
densities from the theory of
non-closed-shell states and their
experimental tests . . . . . . . . . . . 155--164
Josef Paldus A pattern calculus for the unitary group
approach to the electronic correlation
problem . . . . . . . . . . . . . . . . 165--174
Bernard Laskowski and
Sten Lunell Angularly projected Hartree--Fock
calculation of the hyperfine interaction
in Li 2\,$^2$P . . . . . . . . . . . . . 175--182
Rodney J. Bartlett and
David M. Silver Some aspects of diagrammatic
perturbation theory . . . . . . . . . . 183--198
Everett G. Larson Particle-hole operators as state
generators defects in the random phase
approximation (as evidenced by
calculations on the frozen-K-shell model
of the B$^+$ ion) . . . . . . . . . . . 199--212
P. W. Deutsch and
T. C. Collins An excitation operator approach to
localized excited states . . . . . . . . 213--220
O. Goscinski On transition operators for describing
ionization and excitation . . . . . . . 221--227
Robert C. Morrison and
Orville W. Day and
Darwin W. Smith An extension of Koopmans' theorem III.
Ionization energies of the open-shell
atoms Li and B . . . . . . . . . . . . . 229--235
Michael B. Hall A semiquantitative model of spin-orbit
coupling in doublet states and its
application to the photoelectron spectra
of diatomic halogens . . . . . . . . . . 237--243
E. L. Mehler and
G. A. Van Der Velde and
W. C. Nieuwpoort Orbital correlation effects II.
Potential curve and ionization potential
of boron hydride . . . . . . . . . . . . 245--254
Carl Trindle and
Thomas D. Bouman Group theory and reaction mechanisms: An
extension of the McIver--Stanton rules 255--264
L. C. Cusachs and
H. S. Aldrich and
J. G. Aiken and
H. B. Jonassen and
K. S. Wheelock Limitations of Roby's Theorem . . . . . 265--267
Esper Dalgård and
Jan Linderberg Energy weighted maximum overlap in
magnetic fields applications to electron
spin resonance problems . . . . . . . . 269--277
G. G. Hall Charges and bond energies in the
analysis of quantum chemistry
calculations . . . . . . . . . . . . . . 279--284
B. Bak and
P. A. Lund Hydrogen bonding in 1-fluoroacetic acid
rotamers . . . . . . . . . . . . . . . . 285--287
Richard C. Raffenetti Optimal even-tempered Gaussian atomic
orbital bases: First-row atoms . . . . . 289--295
V. A. Gubanov and
E. Z. Kurmaev X-ray emission spectra and electronic
structure of TiC, TiN, and TiO . . . . . 297--310
Geoffrey Hunter Ionization potentials and conditional
amplitudes . . . . . . . . . . . . . . . 311--315
G. D. Carney and
C. W. Kern Vibration--rotation analysis of some
nonlinear molecules by a variational
method . . . . . . . . . . . . . . . . . 317--323
K. D. Jordan Applications of analytic continuation in
the construction of potential energy
curves . . . . . . . . . . . . . . . . . 325--336
E. E. Weltin Direct optimization of nonlinear
parameters . . . . . . . . . . . . . . . 337--341
John Cullen and
Michael C. Zerner An approximate variational perturbation
model for molecular energy . . . . . . . 343--350
D. E. Ellis and
A. Rosén and
P. F. Walch Applications of the Dirac--Slater model
to molecules . . . . . . . . . . . . . . 351--358
O. Novaro and
F. Yáñez Four-body terms in multibody expansions
for noble gas clusters . . . . . . . . . 359--365
William H. Adams On the separability of electronic wave
functions . . . . . . . . . . . . . . . 367--373
S. Srebrenik Rayleigh principle for a subspace of a
quantum system . . . . . . . . . . . . . 375--383
R. B. Bernstein Branching ratios in reactive collisions:
Theory versus experiment . . . . . . . . 385--395
R. K. Nesbet Atom-molecule reactive collisions: A
combined experimental and theoretical
research project . . . . . . . . . . . . 397--401
Michael J. Redmon and
Robert E. Wyatt Three-dimensional quantum mechanical
studies of the H $+$ H$_2$ and F $+$
H$_2$ reactions . . . . . . . . . . . . 403--414
K. Blum and
H. Kleinpoppen Spin analysis of electron atom
collisions . . . . . . . . . . . . . . . 415--424
Edmond Weislinger and
Gabriel Olivier The virial theorem with boundary
conditions applications to the harmonic
oscillator and to sine-shaped potentials 425--433
E. O. Steinborn and
E. Filter Laplace-type, bipolar, and polypolar
expansions of $r^N Y^M_L(\theta,
\varphi)$ and Helmholtz harmonics
$j_L(kr) Y^M_L(\theta, \varphi)$ for
molecular calculations . . . . . . . . . 435--442
I. Prigogine Dissipative structures, dynamics and
entropy . . . . . . . . . . . . . . . . 443--456
Erkki Brändas and
Piotr Froelich A remark on time evolution and spectral
concentration . . . . . . . . . . . . . 457--459
P. W. Langhoff and
W. R. Heffner Quantum theory of radiative transition
phenomena . . . . . . . . . . . . . . . 461--470
W. C. Schieve and
Adi R. Bulsara The higher time derivatives of the
generalized Liapunov function . . . . . 471--475
I. Adawi Semiclassical derivation of the
tunneling probability in magnetic
breakdown . . . . . . . . . . . . . . . 477--480
S. Cusack and
N. H. March Charge and momentum density in metals
and alloys . . . . . . . . . . . . . . . 481--496
Jean-Louis Calais Cohesive properties of ionic crystals 497--509
L. L. Boyer and
B. M. Klein A self-consistent relativistic APW
method with the spin-orbit interaction
treated as a perturbation . . . . . . . 511--518
T. C. Collins and
A. B. Kunz and
J. L. Ivey Local excitations in crystalline systems 519--527
J. H. Henkel and
T. C. Collins and
J. L. Iveyt and
R. N. Euwema Polarization calculations for
ferroelectric sodium nitrite . . . . . . 529--533
A. J. Freeman and
H. W. Myron and
J. Rath and
R. P. Gupta Electronically driven instabilities in
metals . . . . . . . . . . . . . . . . . 535--550
Sang Boo Nam A new method for calculating the g
factor in a solid . . . . . . . . . . . 551--553
N. E. Brener RPA dielectric function for real solids 555--561
János Ladik A note on the band structure of the
TCNQ-TTF system . . . . . . . . . . . . 563--567
A. J. Arko and
G. Crabtree and
J. B. Ketterson and
F. M. Mueller and
P. F. Walch and
L. R. Windmiller and
Z. Fisk and
R. F. Hoyt and
A. C. Mota and
R. Viswanathan and
D. E. Ellis and
A. J. Freeman and
J. Rath Large electron--phonon interaction but
low-temperature superconductivity in
LaB$_6$ . . . . . . . . . . . . . . . . 569--578
Bernd T. Matthias Superconductivity in 1974 . . . . . . . 579--580
Anonymous Masthead . . . . . . . . . . . . . . . . i--i
Anonymous Reflections on the scientific career of
Jeremy Musher . . . . . . . . . . . . . 1--3
Òystein Ra Orthogonalization of overlapping
orbitals by optimal polynomials. I.
Polynomials constructed from spectral
radii . . . . . . . . . . . . . . . . . 5--20
Carl Trindle and
John K. George Integral Hellmann--Feynman computations
on H$_3$ ABH$_n$ \bond H$_2$ABH$_{n +
1}$ rearrangements . . . . . . . . . . . 21--35
F. A. Gianturco On the scattering of slow protons by
diatomic targets . . . . . . . . . . . . 37--56
Òystein Ra Asymptotic properties of inverses of
cyclic overlap matrices in the large
separation limit . . . . . . . . . . . . 57--69
W. N. Whitton and
W. Byers Brown The relationship between the
Rayleigh--Schrödinger and asymptotic
perturbation theories of intermolecular
forces . . . . . . . . . . . . . . . . . 71--86
M. R. Kibler and
P. A. M. Guichon Clebsch--Gordan coefficients for chains
of groups of interest in quantum
chemistry . . . . . . . . . . . . . . . 87--111
Alain Pellegatti et André Julg Influence de la structure de diverses
fonctions sur l'evaluation de l'énergie
de correlation. (French) [Influence of
the structure of various functions on
the evaluation of correlation energy] 113--121
A. Banerjee and
F. Grein Convergence behavior of some
multiconfiguration methods . . . . . . . 123--134
Hiroshi Kashiwagi Integral Approximations on the Basis of
Semiorthogonalized Orbitals . . . . . . 135--141
J. E. Grabenstetter and
T. J. Tseng and
F. Grein Generation of genealogical spin
eigenfunctions . . . . . . . . . . . . . 143--149
M. A. Besson and
M. Suard Analysis of the space correlation
factors in a MCSCF representation of LiH
and Li$_2$ molecules . . . . . . . . . . 151--162
E. E. Weltin Direct minimization of the energy by
simultaneous variation of parameters in
nonorthogonal basis functions. I. Method 163--174
E. Bertetta and
F. Vetrano and
F. Solimano Some remarks on a double perturbation
theory for molecular complexes . . . . . 175--179
A. B. Sannigrahi and
S. Noor Mohammad On the applicability of the selected
valence electron split-shell model to
ionic molecules . . . . . . . . . . . . 181--184
Rodney J. Bartlett and
David M. Silver Correlation energy in LiH, BH, and HF
with many-body perturbation theory using
Slater-type atomic orbitals . . . . . . 185--186
Anonymous Announcements . . . . . . . . . . . . . 187--189
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Harold V. McIntosh and
Michael Hehenberger and
Rodolfo Reyes-Sanchez Lattice dynamics with second neighbor
interactions. II. Green's formula . . . 191--216
W. Ko\los Long- and intermediate-range interaction
in three lowest sigma states of the
HeH$^+$ ion . . . . . . . . . . . . . . 217--224
Edmond Weislinger and
Gabriel Olivier Applications of a quantum virial theorem
to Kronig and Penney's model and to a
diatomic molecule in static
approximation . . . . . . . . . . . . . 225--231
Per-Olof Nerbrant The use of partitioning technique in the
solution of operator equations for
ionizations and excitations . . . . . . 233--247
Hendrik F. Hameka and
E. Nòrby Svendsen Errors in the calculations of
first-order and second-order energy
perturbations . . . . . . . . . . . . . 249--259
E. B. Kennard and
J. T. Waber Calculated anisotropies in the Fermi
surface of alkali metals . . . . . . . . 261--280
Bogumi\l Jeziorski and
Marek Bulski and
Lucjan Piela First-Order perturbation treatment of
the short-range repulsion in a system of
many closed-shell atoms or molecules . . 281--297
T. K. Lim Exclusion principle and the symmetry
adapted wave-functions . . . . . . . . . 299--305
O. Gunnarsson and
P. Johansson The spin-density-functional formalism
for quantum mechanical calculations:
Test on diatomic molecules with an
efficient numerical method . . . . . . . 307--323
Kazuo Kitaura and
Keiji Morokuma A new energy decomposition scheme for
molecular interactions within the
Hartree--Fock approximation . . . . . . 325--340
Jerry Goodisman Valence-Electron theory using the
Thomas--Fermi--Dirac model: Application
to the K atom and the K$^-$ ion . . . . 341--358
J. Michael Schurr Light absorption at high intensities.
Comparison of quantum theory and
semi-classical results . . . . . . . . . 359--377
Osamu Matsuoka Molecular integrals of relativistic
effects with Gaussian-type orbitals . . 379--379
Anonymous Announcements . . . . . . . . . . . . . 381--381
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
J. A. Jafri and
J. L. Whitten Iterative introduction of integral
approximations with error bounds in SCF
calculations . . . . . . . . . . . . . . 383--391
Bo G. Cartling and
Douglas M. Whitmore Relativistic molecular spinors by
generalized multiple scattering theory 393--412
Luc Lathouwers A new approach to canonical
orthonormalisation . . . . . . . . . . . 413--418
Walter J. Deal and
Ralph H. Young Perturbation theory with an approximate
perturbation: The effect of charge
overlap on interatomic interactions . . 419--428
M. Trsic and
J. E. Sanhueza and
Ll. Espinoza Singlet and triplet excited state
electric dipole polarizabilities of
conjugated hydrocarbons . . . . . . . . 429--437
Jean-Claude Leclerc Comparative study of unconventional $1s$
basis functions for the $^1\Sigma$
ground state of H$_2$ and He . . . . . . 439--454
L. L. Combs and
Carl P. Miller The use of single exponential orbitals
in one-center molecular orbital
calculations . . . . . . . . . . . . . . 455--460
Yves. G. Smeyers and
G. Delgado-Barrio Analysis of the half-projected
Hartree--Fock function: Density matrix,
natural orbitals, and configuration
interaction equivalence . . . . . . . . 461--472
Phillip W. Pilkington and
Stanley C. Neely Matrix elements for an approximate ab
initio $\pi$-electron theory . . . . . . 473--493
Claude Garrod and
Mario A. Fusco A density matrix variational calculation
for atomic Be . . . . . . . . . . . . . 495--510
F. A. Matsen Spin-free quantum chemistry. XVII. The
Hückel--Hubbard theory and the
Woodward--Hoffmann rules . . . . . . . . 511--524
F. A. Matsen Spin-Free quantum chemistry. XVIII. The
unitary group formulation of the
many-electron problem . . . . . . . . . 525--542
Joyce J. Kaufman and
H. E. Popkie Similarity in the pattern per atom-pair
in benzene of contributions to total
energy or total overlap populations . . 543--544
O. Novaro and
F. Yáñez Gaussian-type bases for the calculation
of the interaction energy between neon
atoms . . . . . . . . . . . . . . . . . 545--550
Dennis Caldwell Book Review: \booktitleFrom theoretical
physics to biology. Proceedings of the
Third International Conference `From
Theoretical Physics to Biology',
Versailles, June 1971. Edited by: M.
Marois, Paris. Published by: S. Karger
AG, Basel, 1973. Price: \$43.00} . . . . 551--552
Jean-Louis Calais Book Review: \booktitleMethods in
molecular orbital theory. Author: Almon
G. Turner. Published by: Prentice-Hall,
Englewood Cliffs, New Jersey, 1974.
Price: \pounds 9.45. No. of pages: xiii
+ 225 . . . . . . . . . . . . . . . . . 552--553
Sven Larsson Book Review: \booktitleQuantum theory of
the chemical bond. Author: H. F. Hameka.
Published by: Hafner Press, New York and
London, 1975 . . . . . . . . . . . . . . 553--553
Anonymous Drug-Receptor and Drug-Enzyme
Interactions: A Basic Approach . . . . . 555--557
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Joyce J. Kaufman and
Ellen Kerman Quantum chemical calculations on
thioridazine . . . . . . . . . . . . . . 559--567
Herbert E. Popkie and
Joyce J. Kaufman Ab initio LCAO--MO--SCF calculation of
chlorpromazine and promazine . . . . . . 569--580
P. H. Butler and
B. G. Wybourne Calculation of $j$ and $jm$ symbols for
arbitrary compact groups. I. Methodology 581--598
P. H. Butler Calculation of $j$ and $jm$ symbols for
arbitrary compact groups. II. An
alternate procedure for angular momentum 599--613
P. H. Butler and
B. G. Wybourne Calculation of $j$ and $jm$ symbols for
arbitrary compact groups. III.
Application to SO$_3$ $\supset T \supset
C_3 \supset C_1$ . . . . . . . . . . . . 615--628
Michael P. S. Collins and
Brian J. Duke and
James E. Eilers and
Brian O'Leary The simulated ab initio molecular
orbital technique. VI. Open-shell
radicals in the spin restricted
formalism . . . . . . . . . . . . . . . 629--642
W. R. Fimple and
M. J. Unwin A finite-difference approach to the
electron correlation problem . . . . . . 643--658
G. L. Bendazzoli and
G. Orlandi and
P. Palmieri Spin-Orbit coupling in aromatic
hydrocarbons: A semiempirical evaluation
of the radiative lifetimes of naphtalene
and anthracene . . . . . . . . . . . . . 659--668
J. Hyslop and
D. Rees An interative scheme for electronic
systems using one-electron Green's
functions . . . . . . . . . . . . . . . 669--681
K. Jankowski A characterization of pairs of subspaces
for quantum chemical applications of the
Galerkin--Petrov method . . . . . . . . 683--697
I. G. Kaplan and
O. B. Rodimova Group theoretical classification of
states of a molecular system at definite
states of its constituent parts . . . . 699--714
A. B. Sannigrahi and
S. Noor Mohammad On the applicability of the selected
valence electron split-shell method to
ionic molecules . . . . . . . . . . . . 715--715
Anonymous Announcements . . . . . . . . . . . . . 717--717
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
P. Jakubowski Best optimized one-electron wave
functions. I. The general procedure of
optimization . . . . . . . . . . . . . . 719--731
P. Jakubowski Best optimized one-electron
wave-functions. II. Isoelectronic series
of Li, Be, B, and C . . . . . . . . . . 733--737
P. Jakubowski Best optimized one-electron
wave-functions. III. Direct examination
of optimization effectiveness . . . . . 739--742
P. Jakubowski Best optimized one-electron
wave-functions. IV. Ionization energies
of atoms . . . . . . . . . . . . . . . . 743--746
Marek J. Wójcik Theory of the infrared spectra of the
hydrogen bond in molecular crystals . . 747--760
Viliam Klimo and
Jozef Ti\vno Spin-Extended Hartree--Fock calculation
for hydrocarbon $\pi$-radicals . . . . . 761--769
Paolo Lazzeretti and
Beniamino Cadioli and
Ugo Pincelli Calculations of electric dipole
polarizabilities of polyatomic molecules 771--780
Jean-Claude Leclerc Hybrid Slater--Gaussian-type $1s$
orbitals for the $^1\Sigma$ ground state
of H$_2$ and He . . . . . . . . . . . . 781--789
T. K. Lim Many-electron theory in the
Waller--Hartree spin-free method . . . . 791--797
Lawrence L. Lohr, Jr. Hybrid orbitals and the Runge--Lenz
vector . . . . . . . . . . . . . . . . . 799--809
Manijeh Mohraz and
Lawrence L. Lohr, Jr. A comparison of orthogonalized plane
wave and augmented plane wave methods
for calculating photodetachment
cross-sections . . . . . . . . . . . . . 811--835
Z. B. Rudzikas and
J. M. Kaniauskas Generalized spherical functions in the
theory of many-electron atoms . . . . . 837--852
James S. Sims and
Stanley A. Hagstrom and
John R. Rumble, Jr. Combined CI--HY studies of atomic
states. IV. The four lowest $^1$S and
four lowest $^1$P states of He and the
lowest $^1$S and $^1$P states of
H$^{-1}$ . . . . . . . . . . . . . . . . 853--866
Syndey G. Davison and
E-Ni Foo Energy bands of $sp$-hybrid crystals in
the many-neighbor approximation . . . . 867--872
H. Kleindienst and
W. Altmann I. Lineare Fehlerminimisierung Ein
Verfahren zur Eigenwertberechnung bei
Schrödinger-Operatoren. (German) [I.
Linear error minimization: a method for
the eigenvalue calculation of Schrödinger
operators] . . . . . . . . . . . . . . . 873--885
H. Kleindienst and
E. Baumgarten and
W. Altmann II. Eigenwertberechnung beim
Dreikörperproblem. (German) [II.
Eigenvalue calculation in the two-body
problem] . . . . . . . . . . . . . . . . 887--899
R. Lochmann Crystal calculation using the PCILO
method . . . . . . . . . . . . . . . . . 901--908
R. Lochmann and
T. Weller Calculation of intermolecular
interactions within the PCILO framework 909--916
A. Toyota and
T. Tanaka and
T. Nakajima The instabilities of the Hartree--Fock
solutions and the lattice instabilities
for conjugated hydrocarbons: The
bond-order and bond-length alternations 917--935
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
E. S. Kryachko and
Yu. A. Kruglyak On the solution of the $N$-completeness
problem . . . . . . . . . . . . . . . . 937--940
V. A. Kuprievich and
V. E. Klymenko Computation scheme for optimizing
multiconfigurational wave-functions . . 941--949
W. Witschel Generating functions for oscillator
matrix elements . . . . . . . . . . . . 951--954
Haven S. Aldrich and
John Aiken and
L. Chopin Cusachs Radial moment analysis of isovalent
hybridization in N$_2$ . . . . . . . . . 955--960
I. Mayer and
M. Kertész A comparison of different DODS methods
when the number of electrons increases 961--966
J. Patrick Tatum Angular correlation of electrons in the
ground state of helium . . . . . . . . . 967--974
M. S. Gopinathan On the hypervirial theorem and the
scaling problem . . . . . . . . . . . . 975--983
R. Behling and
A. Bongers and
T. Küpper Upper and lower bounds to critical
values of the Hartree operator . . . . . 985--992
V. Kothekar Molecular orbital interpretation of
isomer shifts and quadrupole splitting
of the Mössbauer $\gamma$-line in the
compounds of antimony and tin . . . . . 993--1005
Nelson H. F. Beebe On the Symmetry of Filled Shells . . . . 1007--1010
N. Moiseyev and
J. Katriel Stability, continuity, and symmetry of
variational wave-functions . . . . . . . 1011--1023
Josip Hendekovi\'c Complex molecular orbital method:
Open-shell theory . . . . . . . . . . . 1025--1035
Andre Julg and
Francis Marinelli Halogénures alcalins: un mod\`ele
incluant une délocalisation \`a courte
distance: application \`a la stabilité
relative des divers arrangements
cristallins. (French) [Alkali halides: a
model with a short delocalization
distance: application to the relative
stability of various crystalline
arrangements] . . . . . . . . . . . . . 1037--1047
J. G. Leopold and
M. Cohen and
J. Katriel A study of Löwdin's criterion for
completeness of basis sets . . . . . . . 1049--1056
Mario Raimondi and
Massimo Simonetta The orthogonality problem in valence
bond calculations . . . . . . . . . . . 1057--1059
A. Meunier and
B. Levy and
G. Berthier The N$^2$ problem in molecular CI
calculations . . . . . . . . . . . . . . 1061--1070
A. G. Ritchie Electronic energies of the hydrogen
molecule D$^\prime \Pi_u$ and
B$^{\prime\prime} \Sigma$ states . . . . 1071--1073
R. R. Sharma Evaluations of two-center integrals
using $\alpha$-functions . . . . . . . . 1075--1076
F. I. Muftakhova On calculation of energy states of
polyatomic molecules and clusters in a
solid . . . . . . . . . . . . . . . . . 1077--1079
M. H. De A. Viccaro Symmetry property of Löwdin's ``alpha''
function . . . . . . . . . . . . . . . . 1081--1082
J. Vojtík and
J. Fi\vser Time reversal and spin-adapted
wave-functions . . . . . . . . . . . . . 1083--1085
B. W. N. Lo and
Y. A. Ang Calculation of the $G(a)$ auxiliary
function in Gaussian orbit--orbit
integrals . . . . . . . . . . . . . . . 1087--1088
Anonymous Announcements . . . . . . . . . . . . . 1089--1090
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
President Robert Q. Marston Welcoming remarks . . . . . . . . . . . 1--1
K. Laki Twenty years a-growing with Albert
Szent-Györgyi . . . . . . . . . . . . . . 3--5
Albert Szent-Györgyi Some reminiscences of my life as a
scientist . . . . . . . . . . . . . . . 7--12
V. Renugopalakrishnan and
D. W. Urry Conformational energy calculations
demonstrating the $\beta$ turn and other
secondary structural features in the
repeat pentapeptide of elastin . . . . . 13--19
Laura Eisenstein Molecular tunneling in heme proteins . . 21--27
B. Pullman and
P. H. Courriere Quantum-mechanical studies on the
conformation of sphingomyelins . . . . . 29--38
Paul G. Seybold Why are there four bases in DNA? . . . . 39--43
Albert Szent-Györgyi The electronic theory of cancer . . . . 45--50
Koloman Laki and
J\`anos Ladik A note on the ``electronic theory'' of
cancer . . . . . . . . . . . . . . . . . 51--57
S. F. Abdulnur The interactions of glyoxals with
proteins and DNA in relation to cancer 59--64
Jay M. Enoch Vertebrate photoreceptor orientation . . 65--88
Chen-An Chin and
Pill-Soon Song Configuration analysis of the electronic
excitation in photobiological receptors 89--98
H. J. R. Weintraub and
M.-D. Tsai and
S. R. Byrn and
C.-J. Chang and
H. G. Floss Conformational analysis of pyridoxal
amino acid Schiff's bases . . . . . . . 99--105
D. W. Urry and
M. M. Long and
L. W. Mitchell New polypeptide conformations and their
roles in molecular diseases of the
vascular wall . . . . . . . . . . . . . 107--118
Tetsuro Oie and
Gerald M. Maggiora and
Ralph E. Christoffersen Ab initio calculations on large
molecules using molecular fragments:
Comparison of charge distribution and
molecular electrostatic potential for
ethyl chlorophyllide a and related
molecules . . . . . . . . . . . . . . . 119--133
Harel Weinstein and
David Chou and
Sungzong Kang and
Carl Lynn Johnson and
Jack Peter Green Reactivity characteristics of large
molecules and their biological activity:
Indolealkylamines on the LSD/serotonin
receptor . . . . . . . . . . . . . . . . 135--150
Konrad Colbow and
R. P. Dunyluk Energy transfer in photosynthesis . . . 151--159
Daniel A. Kleier and
Steve Scheiner and
William N. Lipscomb Comments on orbital steering . . . . . . 161--169
R. H. Davies and
R. D. Bagnall and
W. Bell and
W. G. M. Jones The hydrogen bond proton donor
properties of volatile halogenated
hydrocarbons and ethers and their mode
of action in anaesthesia . . . . . . . . 171--185
Joyce J. Kaufman Molecular neurotransmitter disorders ---
theoretical and chemicophysical approach
to their understanding and treatment . . 187--215
Edmond J. Gabbay A rational approach to the synthesis of
template inhibitory antitumor drugs . . 217--229
E. G. Bradford and
Paul Westhaus Effective valence-shell Hamiltonians
generated by canonical transformations 231--236
János Ladik Energy-band structure and charge
transfer in biopolymers . . . . . . . . 237--246
George E. Bass and
James E. Chenevey Irradiation induced rate enhancements
for the LDH-pyruvate reaction . . . . . 247--250
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
John A. Pople and
J. Stephen Binkley and
Rolf Seeger Theoretical models incorporating
electron correlation . . . . . . . . . . 1--19
Ernest R. Davidson and
Larilyn Zeller Stenkamp SCF methods for excited states . . . . . 21--31
Isaiah Shavitt and
Bruce J. Rosenberg and
Surat Palalikit Comparison of configuration interaction
expansions based on different orbital
transformations . . . . . . . . . . . . 33--46
Herbert E. Popkie and
Joyce J. Kaufman Molecular Calculations with the MODPOT,
VRDO, and MODPOT/VRDO Procedures I. HF,
F$_2$, HCl, Cl$_2$, Formamide, Pyrrole,
Pyridine, and Nitrobenzene . . . . . . . 47--57
A. Pullman and
H. Berthod and
N. Gresh Cation-ligand interactions: ab initio
SCF studies of the binding properties of
alkali, alkaline-earth, and ammonium
ions . . . . . . . . . . . . . . . . . . 59--76
Phil Pendergast and
Edward F. Hayes and
Richard C. Liedtke and
Maurice E. Schwartz and
Stephen Rothenberg and
Peter A. Kollman MOLE: A system for quantum chemistry.
II. Recent developments . . . . . . . . 77--83
Colin Thomson The electronic structure of unstable
intermediates. VI. the electronic
structure of AlCN, AlNC, PCN, and PNC
and comparison with their 1st-row
analogues . . . . . . . . . . . . . . . 85--90
W. H. E. Schwarz and
T. C. Chang Multiconfiguration wave functions for
highly excited states by the Generalized
Brillouin Theorem method . . . . . . . . 91--97
J. M. André and
J. Delhalle and
C. Demanet and
M. E. Lambert-Gerard A floating spherical Gaussian orbital
model for polymers: I. General formalism
and computational procedure . . . . . . 99--105
Josef Michl $\pi$-Electron systems: Recent
developments in electronic spectroscopy
and the PPP model . . . . . . . . . . . 107--117
Donald R. Beck and
Cleanthes A. Nicolaides Theory and calculation of excited-state
wave functions and properties . . . . . 119--134
A. E. S. Green and
G. J. Kutcher Some observations on atomic
independent-particle models . . . . . . 135--140
J. C. Slater and
J. W. D. Connolly Remarks on the overlapping-sphere method
for molecular orbitals . . . . . . . . . 141--146
K. H. Johnson and
R. P. Messmer Recent applications of the
SCF--X$\alpha$ scattered-wave method to
systems of catalytic and biocatalytic
importance . . . . . . . . . . . . . . . 147--153
Hideo Sambe and
Ronald H. Felton Connection between the X$\alpha$ method
and ligand field theory . . . . . . . . 155--158
Cary Y. Yang and
K. H. Johnson Truncated-atomic-sphere model and
overlapping-sphere corrections in the
SCF--X$\alpha$ scattered-wave method . . 159--165
F. Herman and
W. E. Rudge and
I. P. Batra and
B. I. Bennett Orbital charge distributions for the
TCNQ and TTF molecules . . . . . . . . . 167--181
R. P. Messmer and
D. R. Salahub Recent applications of the
SCF--X$\alpha$--SW method to some
inorganic systems . . . . . . . . . . . 183--191
C. H. Li Calculation of dipole moments for
diatomic molecules with
multiple-scattering X$\alpha$ wave
functions . . . . . . . . . . . . . . . 193--202
Edmond Weislinger Nonadditive triple-dipole interaction in
D$_{3h}$ configuration by variational
method: Results of a hard-sphere model
and a confined model . . . . . . . . . . 203--212
John W. Mintmire and
John R. Sabin Intermolecular potential studies of
hydrogen-molecule interactions with
rare-gas atoms . . . . . . . . . . . . . 213--221
William C. Stwalley and
Warren T. Zemke The radiative properties of long-range
molecules . . . . . . . . . . . . . . . 223--225
T. Morovi\'c and
B. Fricke and
A. Rosén and
D. E. Ellis The problem of noncharacteristic
quasimolecular X-rays in heavy ion
collision . . . . . . . . . . . . . . . 227--230
K. Blum and
H. Kleinpoppen Coherent and incoherent excitation of
atoms by electron impact . . . . . . . . 231--238
Donald G. Truhlar Quasiclassical predictions of final
vibrational state distributions in
reactive and nonreactive collisions . . 239--250
Joseph C. Y. Chen and
Yim Tin Lee Eikonal approximation for
intermediate-energy atomic collisions 251--258
David A. Micha Operator formalisms of reactive
molecular scattering . . . . . . . . . . 259--266
R. B. Bernstein Information-theoretic analysis of
rotational distributions from quantal
and quasiclassical computations of
reactive and nonreactive scattering . . 267--276
Jean-Robert Buchler and
William R. Yueh Compton scattering in a degenerate
electron gas . . . . . . . . . . . . . . 277--282
A. Barry Kunz and
M. P. Guse and
R. J. Blint On the adsorption of hydrogen by
supported transition-metal catalysts and
MgO . . . . . . . . . . . . . . . . . . 283--288
J. B. Danese and
J. R. Schrieffer Chemisorption bonding and catalysis . . 289--295
David A. Liberman Equation of state of molecular hydrogen
at high pressure . . . . . . . . . . . . 297--303
P. Csavinszky A variational principle for the
potential of impurity ions in
semiconductors with spatially variable
dielectric constants . . . . . . . . . . 305--311
Cary Y. Yang and
Sohrab Rabii Hydrogen effect in lead selenide . . . . 313--318
Ilyas Absar and
A. J. Coleman Reduced Hamiltonian orbitals. I. A new
approach to the many-electron problem 319--330
Henry Kurtz and
George Purvis and
Yngve Öhrn Calculation of the amplitudes to the
electron propagator from a minimal basis
CI calculation on N$_2$ . . . . . . . . 331--336
P. W. Langhoff and
A. J. Hernandez On the Brueckner and Goldstone forms of
the linked-cluster theorem . . . . . . . 337--351
Piotr Froelich and
Erkki Brändas Calculation of resonance widths via
$L^2$ expansion techniques . . . . . . . 353--357
William P. Reinhardt Method of complex coordinates:
application to the Stark effect in
hydrogen . . . . . . . . . . . . . . . . 359--367
Orville W. Day and
George S. Handler Multipole moments in Thomas--Fermi
theory . . . . . . . . . . . . . . . . . 369--373
W. C. Schieve Generalized entropy: Its properties . . 375--382
A. Zunger and
A. J. Freeman Combined Fourier transform and discrete
variational method approach to the
self-consistent solution of the
electronic band structure problem within
the local density formalism . . . . . . 383--403
J. S. Faulkner Electronic states in disordered alloys.
II. Results for real solids . . . . . . 405--415
B. H. Brandow Theory of Mott insulators . . . . . . . 417--434
Bernd T. Matthias Symmetries of superconducting sulfides 435--436
Anonymous Masthead . . . . . . . . . . . . . . . . iv--iv
Nikolaj F. Stepanov and
Vladimir I. Pupyshev Errors in molecular integrals: An
influence on RHF energy values . . . . . 1--15
C. L. Roy and
S. K. Tripathy Generalized existence conditions for
surface states of a semi-infinite
Kronig--Penney crystal . . . . . . . . . 17--20
T. Kwiatkowski and
S. Olszewski and
A. Wierzbicki Cubic harmonics in Cartesian coordinates 21--47
Jordi Porta A model for the helix--coil transition
of DNA . . . . . . . . . . . . . . . . . 49--57
Frank Javor and
Gerald F. Thomas and
Stuart M. Rothstein Reduced local energy as a criterion for
the accuracy of approximate H$_2$
wave-functions . . . . . . . . . . . . . 59--71
S. P. So and
W. G. Richards A theoretical study of the vibrational
structure in the transition of PH$_2$ 73--79
Edward W. Stuebing and
John H. Weare and
Robert G. Parr Discontinuous approximate molecular
electronic wave-functions . . . . . . . 81--102
Evan Harris Walker Quantum mechanical tunneling in synaptic
and ephaptic transmission . . . . . . . 103--127
Hendrik F. Hameka and
E. Nòrby Svendsen A variational method for calculating
dynamic polarizabilities . . . . . . . . 129--135
R. Daudel and
J. D. Goddard and
I. G. Csizmadia A relationship between the sizes and
energies of localized molecular
orbitals. I. A study of selected
first-row hydrides . . . . . . . . . . . 137--147
R. G. Selsby and
C. Machin and
M. L. Hernandez A semi-empirical MO theory for
ionization potentials and electron
affinities . . . . . . . . . . . . . . . 149--161
K. Yonei and
J. Goodisman Accurate Thomas--Fermi--Dirac
calculations for diatomic systems . . . 163--178
J. D. Memory A suggestion concerning the role of the
L-region in carcinogenesis by polycyclic
hydrocarbons . . . . . . . . . . . . . . 179--179
Joyce J. Kaufman and
Ellen Kerman Conformational profile of nalorphine by
PCILO calculations . . . . . . . . . . . 181--184
Dennis Caldwell Book Review: \booktitleTheory of
orientation and stereoselection. Author:
Kenichi Fukui. Published by:
Springer-Verlag, Berlin-Heidelberg-New
York, 1975. Price: \$18.10. No. of
pages: 134} . . . . . . . . . . . . . . 185--185
Anonymous Announcements . . . . . . . . . . . . . 187--187
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Harold V. McIntosh and
Michael Hehenberger and
Rodolfo Reyes-Sanchez Lattice dynamics with second-neighbor
interactions. III. Green's matrix . . . 189--211
A. Liakus and
G. A. Gallup A double self-consistent-field method
for electron correlation: Applications
to LiH, H$_2$O, and cyclopropane . . . . 213--231
Michal Jaszu\'nski and
Andrzej J. Sadlej Analytic techniques for the coupled
multiconfiguration SCF perturbation
theory . . . . . . . . . . . . . . . . . 233--245
Grzegorz Cha\lasi\'nski and
Bogumi\l Jeziorski and
Krzysztof Szalewicz On the convergence properties of the
Rayleigh--Schrödinger and the
Hirschfelder--Silbey perturbation
expansions for molecular interaction
energies . . . . . . . . . . . . . . . . 247--257
J. Fabian and
G. Tröger-Naake MO--LCAO-calculations on polymethines.
V. PPP-type calculations and
configuration analyses of simple
prototype dyes in terms of molecular
subsystems . . . . . . . . . . . . . . . 259--269
R. Carbó and
J. M. Fornos and
J. A. Hernández and
F. Sanz Electrostatic corrections to extended
Hückel theory . . . . . . . . . . . . . . 271--276
Luc Lathouwers Parseval's identity for biorthonormal
systems . . . . . . . . . . . . . . . . 277--281
G. Howat and
M. Trsic and
O. Goscinski Geometric approximation for molecular
polarizabiities . . . . . . . . . . . . 283--292
R. Lochmann Calculation of intermolecular
interactions within the PCILO framework
using fixed wave-functions . . . . . . . 293--300
A. Hardisson and
R. Lefebvre and
F. Mauricio and
S. Velasco The interference in the decay of two
$\frac{1}{2}$ spins in a molecular
medium, studied by the Nakajima--Zwanzig
technique . . . . . . . . . . . . . . . 301--315
H. Ågren and
S. Svensson and
U. I. Wahlgren A basis set investigation for the oxygen
1s ionization potential in H$_2$O . . . 317--324
M. Blakemore and
G. A. Evans and
J. Hyslop A numerical integration scheme for
iterative calculations on atomic systems 325--339
T. K. Lim The role of double antisymmetrization 341--348
J. Delhalle and
S. Delhalle Computation of the electronic density of
states distributions of stereoregular
polymers . . . . . . . . . . . . . . . . 349--358
M. R. Kibler and
G. Grenet Clebsch--Gordan coefficients for chains
of groups of interest in quantum
chemistry. II. The chain ${\rm SU}(2)
\supset D^\prime_\infty \supset
D^\prime_4 \supset D^\prime_2$ . . . . . 359--379
Anonymous Announcement . . . . . . . . . . . . . . 380--380
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
C. Duprez-Quesnoit Etude Quantique du Pouvoir Rotatoire
Naturel et de la Biréfringence
Gyrotropique dans un Cristal . . . . . . 381--391
T. K. Lim The symmetric groups and the
Waller--Hartree spin-free method . . . . 393--398
Thomas D. Bouman and
Charles D. Duncan and
Carl Trindle Group theory and reaction mechanisms:
Permutation theoretic prediction and
computational support for pseudorotation
modes in C$_2$H and C$_5$H
rearrangements . . . . . . . . . . . . . 399--413
M. Sanchez and
R. Daudel and
P. D. Dacre and
R. McWeeny and
S. Kwun and
C. Valdemoro Using group (or Loge) functions to
explore the transferability of chemical
bonds . . . . . . . . . . . . . . . . . 415--425
R. Lochmann and
H.-J. Hofmann PCILO Calculations on charge transfer
complexes . . . . . . . . . . . . . . . 427--433
R. C. Rastogi and
N. K. Ray The floating spherical Gaussian orbital
model and shape of B$_2$H$_5$ ion . . . 435--440
Roy Kari and
Imre G. Csizmadia The energetic effects of $p$, $d$, and
$f$ Gaussian polarization functions on
closed-shell AH$_n$ oxygen and sulfur
hydrides . . . . . . . . . . . . . . . . 441--450
G. Hadinger and
N. Bessis and
G. Bessis Matrix elements and their selection
rules from ladder operator
considerations . . . . . . . . . . . . . 451--472
O. Tapia and
E. Poulain Environmental effects on hydrogen bonded
systems: A quantum chemical study of
proton relay model systems . . . . . . . 473--484
Joyce J. Kaufman and
Walter S. Koski and
David Peat A systems and control theoretic approach
to dynamic neurotransmitter balance:
Normal, abnormal, and ``catastrophic'' 485--503
Jaroslav Koutecký and
Alexandre Laforgue Second quantization for systems with a
constant number of particles in the
Dirac notation . . . . . . . . . . . . . 505--523
Anonymous Announcements . . . . . . . . . . . . . 524--524
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Sambhu Datta and
F. S. Richardson Magneto-optical properties of a spinless
particle moving in a harmonic potential 525--542
I. B. Bersuker and
S. S. Budnikov and
B. A. Leizerov Semi-quantitative and semi-empirical
versions in the quasi-relativistic
SCF--MO--LCAO methods: Numerical
calculations for (PtCl$_6$)$^{2-}$ . . . 543--559
A. Schmelzer Equivalent spherical harmonics . . . . . 561--576
Eugene S. Kryachko Permutational symmetry of reduced
density matrices . . . . . . . . . . . . 577--589
John C. Schug and
Byron H. Lengsfield and
Dana A. Brewer Calculation of molecular electronic
spectra by projected-unrestricted
Hartree--Fock theory . . . . . . . . . . 591--604
E. E. Weltin Direct minimization of the energy by
simultaneous variation of parameters in
nonorthogonal basis functions. II. Real
STOS for first row atoms . . . . . . . . 605--611
Michel Dupuis and
Harry F. King Molecular symmetry and closed-shell SCF
calculations. I . . . . . . . . . . . . 613--625
C. Trindle and
S. N. Datta and
T. D. Bouman Nonrigid molecule effects on the energy
levels of XeF$_6$ . . . . . . . . . . . 627--664
R. Daudel and
M. E. Stephens and
I. G. Csizmadia and
C. Kozmutza and
E. Kapuy and
J. D. Goddard Theory of lone pairs. II. A moment
analysis of localized molecular orbitals
in ten-electron hydrides . . . . . . . . 665--683
G. S. Chandler Hulthén and Slater type $2d$ functions in
some excited configurations of sulphur
and phosphorus . . . . . . . . . . . . . 685--694
H. T. Toivonen and
P. Pyykkö Relativistic molecular orbitals for the
double group D$_{3h}$ . . . . . . . . . 695--700
A. Pullman and
A-M. Armbruster Erratum . . . . . . . . . . . . . . . . 701--701
Anonymous Announcements . . . . . . . . . . . . . 703--703
Anonymous Announcements . . . . . . . . . . . . . 704--704
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
H. P. Figeys and
P. Geerlings and
C. Van Alsenoy Rotational invariance of INDO theories
including $d$-orbitals into the basis
set . . . . . . . . . . . . . . . . . . 705--713
Eduardo V. Ludeña Atomic SCF loge localized wave functions 715--723
M. P. Guse and
R. J. Blint and
A. B. Kunz Potential energy curves for NiH and
NiH$_2$ . . . . . . . . . . . . . . . . 725--732
Lawrence V. Haley and
Hendrik F. Hameka Calculation of molecular electric
polarizabilities and dipole moments. II.
The LiH molecule . . . . . . . . . . . . 733--741
K. H. Thunemann and
J. Römelt and
S. D. Peyerimhoff and
R. J. Buenker A study of the convergence in iterative
natural orbital procedures . . . . . . . 743--752
K. K. Sharma Additivity model for calculations of UHF
spin densities and charge densities in
some methyl-substituted radical anions 753--758
S. C. Mathur and
D. C. Singh and
B. Kumar and
S. Mitra Two-parameter $\omega$-technique for MO
calculations . . . . . . . . . . . . . . 759--766
Alan Hinchliffe The electronic structure and properties
of pyrazine, its cation, and anion . . . 767--773
G. A. Petersson The pairwise correlated generalized
valence bond model of electronic
structure. II. A simple physical model
for electron correlation . . . . . . . . 775--812
J. Paldus and
B. G. Adams and
J. \vCí\vzek Application of graphical methods of spin
algebras to limited CI approaches. I.
Closed shell case . . . . . . . . . . . 813--848
B. G. Adams and
J. Paldus and
J. \vCí\vzek Application of graphical methods of spin
algebras to limited CI approaches. II. A
simple open shell case . . . . . . . . . 849--867
Bernard J. Laurenzi and
Alan Flamberg Electronic computation of first-order
wave functions using Green's functions 869--880
Saul T. Epstein Perturbation theory within the variation
method . . . . . . . . . . . . . . . . . 881--884
J. W. Johnson and
R. D. Poshusta Lower bound molecular orbitals for H,
HeH$^{++}$, and H . . . . . . . . . . . 885--894
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Jean-Louis Calais and
Osvaldo Goscinski Preface . . . . . . . . . . . . . . . . 895--895
L. Jansen P.-O. Löwdin's scientific and other
activities . . . . . . . . . . . . . . . 897--905
A. J. Coleman The convex structure of electrons . . . 907--916
Richard J. S. Crossley On Löwdin's projection operators for
angular momentum. I . . . . . . . . . . 917--929
D. Grau An application of the Brillouin--Löwdin
perturbation expansion: Lower bounds to
the energy eigenvalues of the rigid
rotator in an electric field . . . . . . 931--941
Bruno Klahn and
Werner A. Bingel Completeness and linear independence of
basis sets used in quantum chemistry . . 943--957
Paul E. S. Wormer and
Fred Mulder and
Ad Van Der Avoird Quantum theoretical calculations of van
der Waals interactions between
molecules. Anisotropic long range
interactions . . . . . . . . . . . . . . 959--970
Jack Simons A survey of some theoretical studies of
negative ions . . . . . . . . . . . . . 971--978
A. Hardisson and
F. Mauricio and
S. Velasco Absorption line shape of two coupled
oscillators decaying in two different
mediums . . . . . . . . . . . . . . . . 979--989
Peter Linz and
Tien Chi Chen Exact eigenvalues for the Coulomb
potential with cut-off . . . . . . . . . 991--1000
Leon L. Combs A linear combination of molecular
orbital formalism . . . . . . . . . . . 1001--1004
Joyce J. Kaufman and
Herbert E. Popkie and
Harry J. T. Preston Ab-initio and approximately rigorous
calculations on small, medium, and large
systems . . . . . . . . . . . . . . . . 1005--1015
Henryk Chojnacki and
Zbigniew Laskowski Dynamic potential barrier and tunneling 1017--1020
M. Dugay and
G. Debarge AMOS and insulator-to-metal transitions 1021--1033
F. M. Mueller and
H. W. Myron Point-group symmetry and transition
metal superconductivity: Nb Mo Tc alloys 1035--1041
Harrison Shull Book Review: \booktitleQuantum science.
Methods and structure. Edited by J.-L.
Calais, O. Goscinski, J. Linderberg, and
Y. Öhrn. Plenum Press, New York, 1976.
595 pages. Price: \$49.50} . . . . . . . 1043--1043
Harrison Shull Book Review: \booktitleQuantum mechanics
of molecular conformations. Edited by
Bernard Pullman. John Wiley & Sons,
London, 1976. 412 pages. Price: \pounds
16.00 (\$30.00)} . . . . . . . . . . . . 1045--1045
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
H. P. Roy and
A. Gupta and
P. K. Mukherjee Coupled Hartree--Fock calculation of
static dipole polarizations of
open-shell ions . . . . . . . . . . . . 1--9
K. A. Chao and
F. A. Oliveira and
R. O. De Cerqueira and
Norberto Majlis The AMO method at small internuclear
distances . . . . . . . . . . . . . . . 11--17
Noboru Suzuki Generalized Jansen's perturbation theory
for exchange interactions between aroms
or molecules . . . . . . . . . . . . . . 19--28
Franco Biondi and
Oriano Salvetti and
A. Go\l\kebiewski Formulas for evaluation of expectation
values of monoelectric operators with
modified Gaussian functions . . . . . . 29--34
M. K. Ali and
William J. Meath On the convergence of one centre partial
wave treatments for diatomic molecules.
H ($1s \sigma_g$) and Coulomb versus
electron exchange intermolecular forces 35--59
Philip George and
Mendel Trachtman and
Alistair M. Brett and
Charles W. Bock Correlation energy contributions to
reaction heats . . . . . . . . . . . . . 61--81
Richard E. Brown and
S. Larsson Correlation effects to the expectation
values of atomic systems . . . . . . . . 83--92
P. Lazzeretti and
R. Zanasi Calculations of the magnetic shielding
constants of heavy nuclei in polyatomic
molecules . . . . . . . . . . . . . . . 93--103
S. R. Gardre and
P. T. Narasimhan Electron momentum distributions from
valence-bond wave functions . . . . . . 105--113
D. Gervy and
G. Verhaegen Simplified methods for ab initio
calculations. The valence states of
CH$_2$ and CH . . . . . . . . . . . . . 115--131
John D. Goddard and
Imre G. Czizmadia A study of molecular one-electron
properties in terms of localized
molecular orbital components . . . . . . 133--143
Lalit Kumar and
Hendrik J. Monkhorst and
Jens Oddershede Electronic-structure studies of solides.
V. Rigorous Hartree--Fock treatment of
metallic hydrogen using a plane-wave
basis . . . . . . . . . . . . . . . . . 145--160
Jan Linderberg and
Yngve Öhrn State vectors and propagators in
many-electron theory. A unified approach 161--191
Sharon Cherng and
Paul Westhaus A note on the importance of $d$ orbitals
in the calculation of effective
interactions and the excitation spectra
of atoms and molecules . . . . . . . . . 193--205
J. Mrozek and
A. Go\l\kebiewski SCF scheme for excited states and
analysis of the orbital relaxation
effect for H$_2$O and FNO . . . . . . . 207--213
D. N. Nanda and
P. T. Narasimhan On invariance requirements in
approximate SCF MO Theory . . . . . . . 215--223
R. D. Poshusta Tetrahedral Gaussian Lobe Functions . . 225--226
Jack Simons A Note on Differences Between
Operator-Level and Function-Level
Equations of Motion . . . . . . . . . . 227--229
Ragnar Ahlberg Book Review: \booktitleHandbook of
atomic data. S. Fraga, I. Karwowski, and
K. M. S. Sexena. Elsevier Scientific
Publishing Company, Amsterdam, Oxford,
New York, 1976. 551 pp. Price: \$74} . . 231--231
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Y. U. E. Perlin and
S. H. N. Gifeisman and
Pham Van Quyet Perturbation theory in the path-integral
representation and its application to
some simple quantum systems . . . . . . 233--246
P. G. Mezey and
K. Yates and
G. Theodorakopoulos and
I. G. Csizmadia Uniform quality Gaussian basis sets for
organo-silicon compounds . . . . . . . . 247--254
D. J. Klein Variational localized-site cluster
expansions. VI. General theory revisited 255--271
M. A. Garcíaa-bach and
D. J. Klein Variational localized-site cluster
expansions. VII. Higher ansätze and the
linear Heisenberg model . . . . . . . . 273--289
D. J. Klein and
M. A. García-Bach Variational localized-site cluster
expansions. VIII. Projection of spin
symmetries . . . . . . . . . . . . . . . 291--303
M. Blakemore and
G. A. Evans and
J. Hyslop Variation--iteration solution of the
Hartree--Fock equations for atomic
systems . . . . . . . . . . . . . . . . 305--315
N. F. Stepanov On the Kashiwagi--Sasaki generalization
of the Löwdin orthogonalization and the
inverse vibrational problem . . . . . . 317--326
V. A. Kuprievich and
V. E. Klymenko Modified one-electron Hamiltonian method
in the MC SCF theory . . . . . . . . . . 327--334
P. Csavinszky Investigation of the convergence of an
expansion of the screening-charge
density for impurity ions in
semiconductors . . . . . . . . . . . . . 335--342
Carlos F. Bunge Reduced first order density matrix for
the Be ground state . . . . . . . . . . 343--353
Alan C. Hopkinson and
Min H. Lien and
Keith Yates and
Imre G. Csizmadia A non-empirical molecular orbital study
of valence tautomers of C$_2$H$_3$N . . 355--368
Ruben Pauncz Branching diagram and Serber-type spin
functions. Algorithms for their
construction and special properties . . 369--382
Diana Guenzburger and
Bruno Maffeo and
Sven Larsson Electronic structure calculation of
[Fe(CN)$_6$]$^{-3}$ by the SCF--MS
X$\alpha$ method: Study of optical
transitions, X-ray photoelectron
spectrum, and Mössbauer isomer shifts . . 383--396
Flemming Jòrgensen Orthonormalization, polar decomposition,
and transformation to an effective
Hamiltonian . . . . . . . . . . . . . . 397--426
Gene Barnett Comments on excited state
polarizabilities of molecules . . . . . 427--429
Anonymous Announcement . . . . . . . . . . . . . . 431--431
Anonymous Announcement . . . . . . . . . . . . . . 432--432
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Maria St\ke\'slicka and
B. Stankiewicz Localized states in a simple cubic
crystal via the next-nearest neighbor
approximation . . . . . . . . . . . . . 433--441
Ragnar Ahlberg Convergence properties of generalized
inner projections to dynamic
polarizabilities . . . . . . . . . . . . 443--447
Hiroshi Kashiwagi and
Toshikazu Takada Test of an integral approximation scheme
based on semiorthogonalized orbitals in
LCAO SCF MO CI calculations of
naphthalene . . . . . . . . . . . . . . 449--456
E. König and
S. Kremer The concept of fractional parentage for
arbitrary molecular point groups . . . . 457--469
Harry J. T. Preston and
Joyce J. Kaufman MS--X$\alpha$ calculations of the
electron affinities and ionization
potentials of some heavy metals and
their hydrides and fluorides . . . . . . 471--484
G. V. Wolf and
D. S. Farberov and
V. P. Shirokovskii Vanadium monoxide energy-spectrum
calculation using the
augmented-plane-wave and Green's
function methods . . . . . . . . . . . . 485--494
S. G. Christov Collision theory treatment of
monomolecular and bimolecular gas
reactions . . . . . . . . . . . . . . . 495--503
V. Kothekar and
S. Dutta Molecular orbital calculations of metal
ion interaction with nucleic acid bases.
I. Binding of Cu(II) with adenine,
guanine, uracil, and cytosine . . . . . 505--514
G. F. Tantardini and
M. Simonetta Ab initio valence bond calculations.
VII. HF, HF$^+$, and H$_2$F$^+$ . . . . 515--525
R. G. Selsby and
Alec Grimison A semi-empirical MO theory for
ionization potentials and electron
affinities. II. Vertical and adiabatic
values, benzenoid and nonbenzenoid
aromatic hydrocarbons, and conjugated
molecules with heteroatoms . . . . . . . 527--544
Alain Pellégatti Simple extended STO basis sets. Helium 545--547
Delano P. Chong and
Yuuzi Takahata Perturbation corrections to Koopmans'
theorem. IV. Energy-shifted perturbation
theory . . . . . . . . . . . . . . . . . 549--559
S. R. Samanta and
M. A. Ali Perturbation treatment of the
Hartree--Fock equations of $1s 2p 3s$
$^4P^\theta$ state of the lithium
isoelectronic sequence . . . . . . . . . 561--568
P. N. Careless and
D. Hyatt and
L. Stanton Removal of singularities in the
numerical integrals for an STO basis set 569--578
B. Lévy and
G. Berthier Relationship between orthogonalization
and orbital localization procedures . . 579--590
Anonymous Announcements . . . . . . . . . . . . . 591--591
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Hsing Hua Huang and
Ali H. Pakiari Floating spherical Gaussian orbital
open-shell calculations on the
four-electron H$_4$ system . . . . . . . 593--608
Stephen Wilson Diagrammatic perturbation theory:
Potential curves for the ground state of
the carbon monoxide molecule . . . . . . 609--622
Kathleen Collard and
George G. Hall Orthogonal trajectories of the electron
density . . . . . . . . . . . . . . . . 623--637
B. Guha Niyogi and
D. C. Mukherjee and
A. B. Sannigrahi Effect of semi-empirical parameters on
the simple random-phase approximation
calculations of conjugated hydrocarbons 639--654
Jens Oddershede and
Poul J\orgensen and
Nelson H. F. Beebe Determination of Excitation Energies and
Transition Moments in a Second Order
Polarization Propagator Approach.
Application to the $Be$ Atom and the
$CH^+$ Molecule . . . . . . . . . . . . 655--670
K. A. R. Sundaram Srinivasan Conformational energy map for a pair of
peptide units using the bond
polarisability method . . . . . . . . . 671--681
Nelson H. F. Beebe and
Jan Linderberg Simplifications in the generation and
transformation of two-electron integrals
in molecular calculations . . . . . . . 683--705
Nelson H. F. Beebe and
Jan Linderberg Simplifications in the Two-Electron
Integral Array in Molecular Calculations 683--705
Marcy E. Rosenkrantz and
Daniel D. Konowalow The MT X$\alpha_R$ method. The
determination and use of ``molecular''
$\alpha$ values in molecular multiple
scattering X$\alpha$ calculations . . . 707--719
H. Essén The physics of the Born--Oppenheimer
approximation . . . . . . . . . . . . . 721--735
Rodney J. Bartlett and
Stephen Wilson and
David M. Silver Third-order many-body perturbation
theory for the ground state of the
carbon monoxide molecule . . . . . . . . 737--757
N. Moiseyev and
J. Katriel and
C. Trindle A weakly bound, quantum-mechanical
Buridan's ass . . . . . . . . . . . . . 759--763
D. Firsht and
B. T. Pickup On convergence in many-shell SCF theory 765--776
W. Kutzelnigg and
A. Meunier and
B. Lévy and
G. Berthier On the dependence of the energy given by
a CI limited to double substitutions
with respect to the number of electrons 777--779
J. Hendekovi\'c Hermitian form of the secular equation
in the complex molecular orbitals method 781--783
Anonymous Announcements . . . . . . . . . . . . . 784--784
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
G. Kne\vzevi\'c and
M. Marinkovi\'c and
B. To\vsi\'c On some specific properties of systems
endowed with dipole--dipole interactions 785--794
R. Lochmann Problems of the calculation of
intermolecular interactions on complexes
with strong delocalized $\pi$-bonds
within the PCILO framework . . . . . . . 795--803
Th. Weller PCILO calculations on hydrogen bonded
complexes. Dimers involving second row
atoms . . . . . . . . . . . . . . . . . 805--811
S. Noor Mohammad Selected valence electron SCF MO
calculations on alkali metal diatomics 813--825
Peter Scharfenberg A new algorithm for the symmetric
(Löwdin) orthonormalization . . . . . . . 827--839
R. Lochmann PCILO calculations on hydrogen bonded
complexes . . . . . . . . . . . . . . . 841--850
R. Lochmann Calculation of molecular crystals within
the PCILOCC framework . . . . . . . . . 851--858
Kiyoshi Nishikawa Exact calculations of Franck--Condon
overlaps and of matrix elements of some
potentials by means of the coherent
state representation . . . . . . . . . . 859--873
J. \vCí\vzek and
J. Paldus An algebraic approach to bound states of
simple one-electron systems . . . . . . 875--896
M. K. Ali and
W. J. Meath On the convergence of one-centre partial
wave treatments for diatomic molecules.
II. Heteronuclear one-electron diatomic
molecules using the $1s\sigma$,
$2s\sigma$, $3s\sigma$, $2p\sigma$,
$3p\sigma$, and $3p\sigma$ states of
HeH$^{++}$ as models . . . . . . . . . . 897--914
N. I. Lazukova and
V. A. Gubanov and
V. G. Mokerov Electronic absorption spectra of
V$_2$O$_5$ . . . . . . . . . . . . . . . 915--923
D. K. Rai and
J. Ladik Breit-type three-electron equation in
the Pauli approximation . . . . . . . . 925--935
Herbert E. Popkie and
Joyce J. Kaufman Molecular calculations with the MODPOT,
VRDDO, and MODPOT /VRDDO procedures. IV.
Boron hydrides and carboranes . . . . . 937--961
G. Howat and
M. Trsic and
O. Goscinski Differential scaling of $\sigma$ and
$\pi$ orbitals, and the geometric
approximation for molecular
polarizabilities . . . . . . . . . . . . 963--965
Leon L. Combs Book Review: \booktitleElectron
Correlation in Small Molecules. A. C.
Hurley. Academic Press, London, England,
1976. VIII + 276 pp. Price: \pounds
10.50 . . . . . . . . . . . . . . . . . 967--967
Leon L. Combs Book Review: \booktitleIntroduction to
the Electron Theory of Small Molecules.
A. C. Hurley. Academic Press, London,
England, 1976. X + 329 pp. Price:
\pounds 12.00 . . . . . . . . . . . . . 967--968
Anonymous Announcements . . . . . . . . . . . . . 969--969
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
A. G. Makhanek and
V. S. Korolkov and
A. F. Fedorov Laplace transform method in two-photon
spectroscopy theory . . . . . . . . . . 971--983
F. A. Matsen and
T. L. Welsher and
B. Yurke Spin-free quantum chemistry. XIX.
Particle-hole and pairing symmetries . . 985--999
F. A. Matsen and
T. L. Welsher Spin-Free quantum chemistry. XX. The
alternancy quantum number . . . . . . . 1001--1015
E. König and
S. Kremer Irreducible tensor operator methods in
strong-field coupling . . . . . . . . . 1017--1031
H. Kummer About the relationship between some
necessary conditions for
$N$-representability . . . . . . . . . . 1033--1038
John E. Harriman A comparison of geometric methods with
other methods for the characterization
of density matrices . . . . . . . . . . 1039--1048
Anonymous Announcement . . . . . . . . . . . . . . 1049--1049
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Albert Szent-Györgyi Welcoming remarks . . . . . . . . . . . 1--1
B. Pullman Contribution of quantum-mechanical
computations to the elucidation of the
solution structure of tRNA by NMR
techniques . . . . . . . . . . . . . . . 3--10
M. Sundaralingam Non-Watson--Crick base pairs in
ribonucleic acids . . . . . . . . . . . 11--23
D. W. Urry Polypeptide models for membrane
permeation by cations and their
relevance to biomembrane depolarization 25--41
Anil Saran and
Chanchal K. Mitra and
Bernard Pullman Molecular orbital studies on nucleoside
Antibiotics. I. Conformation of C-C
linked antibiotics, formycin and
showdomycin . . . . . . . . . . . . . . 43--54
János Ladik and
Sándor Suhai and
Peter Otto and
Thomas C. Collins Estimation of the band structure of DNA
on the basis of an ab initio SCF LCAO
band structure of polycytosine . . . . . 55--63
Tadayoshi Nakashima and
John R. Jungck and
Sidney W. Fox and
E. Lederer and
B. C. Das A test for randomness in peptides
isolated from a thermal polyamino acid 65--72
Daniel A. Kleier and
William N. Lipscomb Molecular orbital study of polypeptides.
Conformational and electronic structure
of polyglycine . . . . . . . . . . . . . 73--86
George R. Pack and
Gilda H. Loew The origins of sequence specificity of
ethidium nucleic acid intercalation . . 87--96
V. Renugopalakrishnan and
A. Khaled and
K. Okamoto and
D. W. Urry Nuclear magnetic resonance and
conformational energy calculations of
repeat peptides of tropoelastin:
Correlation of $^1$J($^{15}$N--$^1$H)
with nonplanarity of peptide moiety . . 97--110
H. J. R. Weintraub Conformational energy calculations on
anticonvulsant drugs . . . . . . . . . . 111--125
Arthur McB. Block and
Elvira Cuevas and
Ram S. Lamba Auxin structure--activity relationship.
Preliminary results of studies of
chemical control of an ecosystem in its
steady state . . . . . . . . . . . . . . 127--133
Shlomo Nir and
Ramon Garduño and
Robert Rein and
Yves Coeckelenbergh and
Robert D. Macelroy and
John T. Egan Display, manipulation, and simulation of
macromolecules . . . . . . . . . . . . . 135--141
R. D. Harcourt Valence formulas for the Fe(II)O$_2$
linkage of oxyhemoglobin and cytochrome
P-450-dependent mono--oxygenases . . . . 143--153
Arnold H. Nevis and
Arun K. Majumdar State space representation of nerve
excitation . . . . . . . . . . . . . . . 155--160
Donald B. Boyd MINDO/3 Study of $N$-Substituted
Monocyclic $\beta$-Lactam Structures . . 161--167
R. Daudel Recent progress in chemical
carcinogenesis . . . . . . . . . . . . . 169--177
Albert Szent-Györgyi Protein radicals, regulations, and
cancer . . . . . . . . . . . . . . . . . 179--184
Per-Olov Löwdin Some current models of carcinogenesis 185--196
Ramon Garduño and
Robert Rein and
John T. Egan and
Yves Coeckelenbergh and
Robert D. Macelroy Purine-purine base pairs and the origin
of transversion-type mutation . . . . . 197--204
Colin Thomson and
David Provan and
Susan Clark Quantum-mechanical investigations of
unstable intermediates relevant to the
mechanism of chemical carcinogenesis by
$N$-alkylnitrosamines . . . . . . . . . 205--215
Suheil F. Abdulnur The interaction of methylglyoxal with
methylamine and the triplet state . . . 217--223
Gilda H. Loew and
Leonard M. Hjelmeland and
Robert F. Kirchner Models for the enzymatically active
state of cytochrome p-450 . . . . . . . 225--244
Hans-Dieter Höltje Interaction energy calculations on
interactions between pharmacon models
and ionic receptor site models . . . . . 245--252
Harel Weinstein and
Roman Osman Models for molecular mechanisms in
drug--receptor interactions. Serotonin
and 5-hydroxyindole complexes with
imidazolium cation . . . . . . . . . . . 253--268
Ramaswamy H. Sarma and
Steven S. Danyluk Conformational properties of nucleic
acids in solution . . . . . . . . . . . 269--276
S. J. Webb and
R. Lee and
M. E. Stoneham Possible viral involvement in human
mammary carcinoma: A microwave and
laser-Raman study . . . . . . . . . . . 277--284
M. Sundaralingam and
N. Yathindra Probing possible left-and right-handed
polynucleotide helical conformations
from n-h plots. Glycosyl and backbone
torsional variation on handedness of
helix . . . . . . . . . . . . . . . . . 285--303
Pill-Soon Song and
Chen-An Chin and
Iwao Yamazaki and
Hiroaki Baba Excited states of photobiological
receptors. II. Chlorophylls,
phytochrome, and stentorin . . . . . . . 305--315
Peter Politzer and
Kenneth C. Daiker A comparative analysis of the
electrostatic potentials of some
polycyclic aromatic hydrocarbons . . . . 317--325
Alberte Pullman and
Hél\`ene Berthod An ab initio study of a nucleoside:
Uridine . . . . . . . . . . . . . . . . 327--336
Marie-Madeleine Rohmer and
Michael Barry and
Alain Dedieu and
Alain Veillard End-on versus side-on coordination of
dioxygen: An ab initio calculation for
peroxotitaniumporphyrin . . . . . . . . 337--342
J. D. Petke and
Ralph E. Christoffersen and
Gerald M. Maggiora and
Lester L. Shipman Ab initio calculations on large
molecules using molecular fragments.
SCF-MO-CI Studies on low-lying singlet
and triplet states of pyrazine . . . . . 343--355
Richard E. Brown and
Alfredo M. Simas and
Roy E. Bruns A molecular orbital study of the
chloramphenicol family of drugs: A
preliminary report . . . . . . . . . . . 357--362
Laura Eisenstein Dynamics of CO binding to heme proteins 363--374
Joyce J. Kaufman Theoretical approaches to pharmacology 375--412
R. H. Davies A steady-state model of drug--receptor
interaction in vivo applied to
antagonists of the $\beta$-adrenergic
receptor . . . . . . . . . . . . . . . . 413--442
Bruno Linder and
David A. Rabenold On the attraction between linear chain
molecules and the many-body problem . . 443--449
Peter Otto and
Sándor Suhai and
János Ladik Ab initio supermolecule study of charge
transfer in the glyoxal--formamide and
in the H$_2$ S--formamide systems . . . 451--457
Subhash V. Talekar Temperature dependence of activation
energies for self-diffusion of water and
of alkali ions in aqueous electrolyte
solutions. A model for ion selective
behavior of biological cells . . . . . . 459--469
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Anonymous Walter Heitler . . . . . . . . . . . . . 1--2
Anonymous Erich Hückel . . . . . . . . . . . . . . 3--3
Anonymous Lebenslauf von Friedrich Hund . . . . . 5--10
Carl-Henric Nauckhoff Introductory remarks . . . . . . . . . . 11--14
Harold P. Hanson Welcoming remarks . . . . . . . . . . . 15--16
E. Bright Wilson Impact of the Heitler-London hydrogen
molecule paper on chemistry . . . . . . 17--28
Robert G. Parr Erich Hückel and Friedrich Hund ---
Pioneers in quantum chemistry . . . . . 29--37
K. H. Johnson Spin-orbital electronegativity, the
X$\alpha$ method, and reactivity at
transition-metal interfaces . . . . . . 39--60
Manuel Braga and
Sven Larsson Satellite intensities in ESCA spectra of
Ti(IV) fluoro- and oxocomplexes
calculated by the multiple scattering
and INDO methods . . . . . . . . . . . . 61--69
O. Gunnarsson and
J. Harris and
R. O. Jones Molecular calculations using the
muffin-tin orbital method . . . . . . . 71--74
J. L. Alves and
M. L. De Siqueira Multiple scattering X$\alpha$
calculation of crystal field parameters
for a divalent thulium impurity in
calcium fluoride . . . . . . . . . . . . 75--79
Brett I. Dunlap and
John W. D. Connolly and
John R. Sabin On the applicability of LCAO-X $\alpha$
methods to molecules containing
transition metal atoms: The nickel atom
and nickel hydride . . . . . . . . . . . 81--87
James W. Davenport Multiple scattering theory of
photoemission . . . . . . . . . . . . . 89--96
A. E. S. Green and
R. H. Garvey and
C. H. Jackman Analytic yield spectra for electrons on
H$_2$ . . . . . . . . . . . . . . . . . 97--103
P. Csavinszky A variationally modified Thomas--Fermi
approach to the repulsive potential
between noble gas atoms and positive and
negative ions of spherically symmetric
electron configurations . . . . . . . . 105--117
M. Godefroid and
J. J. Berger and
G. Verhaegen Multiconfigurational transition state
calculations of atomic oscillator
strengths. The resonance transition of
beryllium . . . . . . . . . . . . . . . 119--123
Fukashi Sasaki Effectiveness of configuration
interaction calculations for large
molecules . . . . . . . . . . . . . . . 125--130
Isaiah Shavitt Graph theoretical concepts for the
unitary group approach to the
many-electron correlation problem . . . 131--148
J. A. Pople and
R. Seeger and
R. Krishnan Variational configuration interaction
methods and comparison with perturbation
theory . . . . . . . . . . . . . . . . . 149--163
Rodney J. Bartlett and
Isaiah Shavitt Determination of the size-consistency
error in the single and double
excitation configuration interaction
model . . . . . . . . . . . . . . . . . 165--173
Rolf Manne The linked-diagram expansion of the
ground state of a many-electron system:
A time-independent derivation . . . . . 175--192
William H. Adams The Heitler-London description of the
covalent bond in H$_2$ . . . . . . . . . 193--199
D. E. Ellis Moment-polarized relativistic potentials 201--205
Peter G. Burton Bond functions in CEPA-PNO computations
of electronic structure. Basis set
optimization studies in N$_2$ H$_2$.
Application to ozone and the stability
of the bound cyclic conformer of O$_3$ 207--213
Robert Lynn Coldwell Zero Monte Carlo error or quantum
mechanics is easier . . . . . . . . . . 215--222
A. C. Hurley Group integration, projected basis
functions, and correlation rules for
linear molecules . . . . . . . . . . . . 223--228
G. L. Findley and
K. Wittel and
W. S. Felps and
S. P. McGlynn Molecular Rydberg transitions. VIII. The
geometry of ethylene in the R$_{1s}$
state . . . . . . . . . . . . . . . . . 229--243
D. L. Merrifield and
N. S. Ostlund A rigid-rotor potential surface for the
hydrogen molecule dimer . . . . . . . . 245--250
Mary Jane Shultz A canonical transformation method for
the treatment of a strong coupling
problem . . . . . . . . . . . . . . . . 251--257
Bòrge Bak and
Henrik Svanholt Production of new compounds by
vibrational dissociation . . . . . . . . 259--262
R. K. Nesbet Correlation effects in electron
scattering and attachment by open-shell
atoms . . . . . . . . . . . . . . . . . 263--269
H-J. Beyer and
H. Kleinpoppen Fine structure and Stark shifts from
anticrossing studies . . . . . . . . . . 271--287
Michael Hehenberger and
Nils Elander Determination of resonance energies and
nonradiative lifetimes of rotationally
predissociating diatomic molecules: The
B\,$^2\Sigma^-$ state of CH . . . . . . 289--293
Piotr Froelich and
Michael Hehenberger and
Erkki Brändas A note on the complex transformation
method and the extended virial theorem
for treating resonances in the
continuous spectrum . . . . . . . . . . 295--299
P. W. Langhoff Applications of the
Stieltjes--Tchebycheff procedure for
atomic and molecular photoionization
calculations in Hilbert space . . . . . 301--310
L. T. Redmon and
J. C. Browne Sum-over-states calculations of the
polarizabilities of the ground and first
excited states of the lithium atom . . . 311--319
Per Kaijser On directional Compton profiles and the
$J(0)$ surface . . . . . . . . . . . . . 321--325
Dwayne L. Knirk and
Richard C. Liedtke Model interaction potentials for
atom-diatom scattering . . . . . . . . . 327--336
Richard C. Liedtke and
Dwayne L. Knirk and
Edward F. Hayes Feshbach projection calculations of
compound state resonances in atom-diatom
scattering . . . . . . . . . . . . . . . 337--341
Michael J. Redmon and
Robert E. Wyatt Computational methods for reactive
scattering . . . . . . . . . . . . . . . 343--351
Jan Linderberg A program for the calculation of ground
state and excited state energy surfaces 353--357
George D. Purvis and
Yngve Öhrn Accurate molecular ionization potentials
from the electron propagator . . . . . . 359--363
Daniel M. Chipman Methods for the calculation of
photoionization cross sections using the
extended Koopmans' theorem . . . . . . . 365--377
Stig Lundqvist Strong many-electron effects in
photoelectron spectra . . . . . . . . . 379--388
Attila Szabo and
Neil S. Ostlund Interaction energies between
closed-shell systems: The correlation
energy in the random phase approximation 389--395
George S. Handler Linear response correction to the
kinetic energy from Thomas--Fermi
theory. A simple model . . . . . . . . . 397--401
Frank E. Harris Coupled-cluster method for excitation
energies . . . . . . . . . . . . . . . . 403--411
Tomislav P. \vZivkovi\'c Existence and reality of solutions of
the coupled-cluster equations . . . . . 413--420
Hendrik J. Monkhorst Calculation of properties with the
coupled-cluster method . . . . . . . . . 421--432
Herbert E. Popkie and
Joyce J. Kaufman Molecular calculations with the MODPOT,
VRDDO, and MODPOT/VRDDO procedures. V.
Ab initio and MODPOT LCAO-MO-SCF
calculations on the chlorofluoromethanes 433--443
Chris W. Patterson and
William G. Harter Unitary bases for molecular electronic
configurations . . . . . . . . . . . . . 445--457
L. A. Curtiss Ab initio calculations on hydrogen
bonding in alcohols: Dimers of CH$_3$OH,
CH$_3$CH$_2$OH, and CF$_3$CH$_2$OH . . . 459--467
Nenad Trinajsti\'c New developments in Hückel theory . . . . 469--477
William G. Harter and
Chris W. Patterson Bands, clusters, and crystal field
splitting: Understanding SF$_6$
rotational levels . . . . . . . . . . . 479--492
Mark A. Ratner and
Sid Topiol and
J. W. Moskowitz Pseudopotential calculations. IV. Some
results for zinc difluoride . . . . . . 493--499
A. Pullman and
N. Gresh and
J. P. Daudey and
J. W. Moskowitz The use of pseudopotentials for the
study of cation-ligand and
intermolecular interactions . . . . . . 501--507
E. O. Steinborn and
E. J. Weniger Advantages of reduced Bessel functions
as atomic orbitals. An application to
H$^+_2$ . . . . . . . . . . . . . . . . 509--516
K. Schönhammer Theory of hydrogen chemisorption on
transition metals . . . . . . . . . . . 517--527
S. B. Trickey and
J. P. Worth Electrons and phonons in rare gas
crystals: Numerical studies of simple
local density models . . . . . . . . . . 529--538
Alex Zunger and
A. J. Freeman Local density formalism approach to
cohesive properties of solids: Diamond,
BN, and LiF . . . . . . . . . . . . . . 539--546
Jean-Louis Calais Is the Peierls transition a transition? 547--553
Ying-Wei Lin and
George Wolken, Jr. Quantum model for gas-solid energy
transfer: Role of phonon polarization
and propagation direction . . . . . . . 555--571
Maria St\ke\'slicka and
E. R. Smith Density of localized states --- Effect
of the next-nearest neighbour
interaction . . . . . . . . . . . . . . 573--581
N. O. Lipari and
M. J. Rice and
C. B. Duke and
R. Bozio and
A. Girlando and
C. Pecile Electron-intramolecular vibration
coupling in TTF--TCNQ systems . . . . . 583--594
J. Sinkkonen and
K. Kaski and
T. Stubb Interactions between conduction and
magnetic electrons in europium
chalcogenides . . . . . . . . . . . . . 595--606
T. E. Feuchtwang Many-body theories of inelastic electron
tunneling spectroscopy (IETS):
Experimental evidence of the inadequacy
of the transfer Hamiltonian formalism of
IETS, interpretation and discussion of
alternative theories . . . . . . . . . . 607--624
W. C. Schfeve and
J. W. Middleton On the Markoffian approximation in the
description of relaxation in open
systems . . . . . . . . . . . . . . . . 625--635
David Layzer The structure of matter and the
structure of the astronomical universe 637--645
Bernd T. Matthias Superconductivity of ternary borides . . 647--649
Isaiah Shavitt and
Bruce J. Rosenberg and
Surat Palalikit Erratum: Comparison of configuration
interaction expansions based on
different orbital transformations . . . 651--651
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
W. Ryback and
R. Poirier and
R. Kari An application of the method of
conjugate gradients to the calculation
of minimal basis set localized orbitals 1--16
K. Sundaram and
R. S. Tyagi Nonbonded interactions in membrane
active cyclic biopolymers. II. Ion
binding by valinomycin . . . . . . . . . 17--26
R. D. Poshusta Singer polymals. I. Evaluation of matrix
elements . . . . . . . . . . . . . . . . 27--39
J. Paldus and
J. \vCí\vzk and
A. Laforgue The relationship between the
unrestricted and projected Hartree--Fock
methods in a simple three-electron model
system . . . . . . . . . . . . . . . . . 41--65
A. J. Coleman Reduced density operators and the
$N$-particle problem . . . . . . . . . . 67--82
I. Ts. Lyast The antisymmetrized product of weak
nonorthogonal geminals . . . . . . . . . 83--88
J. K. Percus The role of model systems in the
few-body reduction of the $N$-fermion
problem . . . . . . . . . . . . . . . . 89--124
Claude Garrod and
J. Michael Hannon Inequalities for fermion density
matrices . . . . . . . . . . . . . . . . 125--141
George A. Henderson Highly correlated particle densities and
idempotent one-densities . . . . . . . . 143--148
Yoram Tal and
Jacob Katriel On the non-existence of maxima in
variational computations containing
non-linear parameters . . . . . . . . . 149--153
Peter Scharfenberg Some remarks on a transformation
satisfying the constraint of maximum
similarity of concerned functions . . . 155--158
Anonymous Book Review: \booktitleTheory and
practice of MO calculations on organic
molecules. I. G. Csizmadia. Elsevier
scientific publishing company,
Amsterdam, Oxford, New York, 1976.
price: \$38.50} . . . . . . . . . . . . 159--159
Osvaldo Goscinski Book Review: \booktitleQuanta: A
handbook of concepts. P. W. Atkins.
Oxford chemistry series, 1974. price:
\pounds 3.50 (paperback), \pounds 6.50
(hardcover) . . . . . . . . . . . . . . 159--159
Anonymous Announcement . . . . . . . . . . . . . . 160--160
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Richard L. Martin and
Larry E. McMurchie and
Ernest R. Davidson Transition moment closure tests for
ethylene . . . . . . . . . . . . . . . . 161--168
H. H. Michels and
R. H. Hobbs and
L. A. Wright and
J. W. D. Connolly Electronic structure of excimer
molecular lasers . . . . . . . . . . . . 169--187
Frank E. Harris Hartree-like methods in electronic
structure theory . . . . . . . . . . . . 189--198
Tetsuo Morikawa and
Y. J. I'haya Maximum and minimum overlap, localized,
and hybrid orbitals for atoms and
molecules by means of
orthonormality-constrained variation . . 199--206
Yasuyo Hatano and
Tsutomu Nomura and
Kiyoshi Tanaka Calculation of excited states of H$_2$O
and NH$_3$ by the one-center expansion
approximation . . . . . . . . . . . . . 207--220
P. Csavinszky A variational treatment of the potential
of impurity ions in semiconductors with
spatially variable dielectric constants 221--226
S. Beran and
Z. Slanina and
D. C. Zidarov Automatic geometry optimization for
molecules with $d$ orbitals. I. General
analytic formulas for derivatives of
Slater orbitals . . . . . . . . . . . . 227--233
E. Nòrby Svendsen and
T. Stroyer-Hansen CNDO calculation of polarizabilities
including polarization functions in the
basis set . . . . . . . . . . . . . . . 235--238
J. Delhalle and
S. Delhalle and
F. E. Harris Evaluation of some trigonometric series
occurring in infinite chain polymer
calculations . . . . . . . . . . . . . . 239--254
J. Breton and
A. Hardisson and
R. Lefebvre and
F. Mauricio On the windows in the absorption
spectrum of an ensemble of oscillators
embedding an impurity oscillator . . . . 255--260
Sadhan Basu Interaction between two harmonic
oscillators and spectroscopy of hydrogen
bond . . . . . . . . . . . . . . . . . . 261--262
Osvaldo Goscinski Book Review: \booktitlePrinciples of
Ultraviolet Photoelectron Spectroscopy.
J. W. Rabalais. Wiley-Interscience
Monographs in Chemical Physics, New
York, 1977. Price: \$22.50} . . . . . . 263--263
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Ludwik Adamowicz A comparative analysis of pair equations
for the H$_2$ molecule . . . . . . . . . 265--270
Philip George and
Charles W. Bock and
Mendel Trachtman and
Alistair M. Brett Attractive-dominant and
repulsive-dominant hydrocarbon reactions 271--295
H. Le Rouzo and
B. Silvi Angular dependence of Gaussian-Lobe
orbitals. I. Analysis of standard $p$-
and $d$-orbitals . . . . . . . . . . . . 297--310
H. Le Rouzo and
B. Silvi Angular dependence of Gaussian-Lobe
orbitals. II. Set of axial Gaussian-Lobe
orbitals . . . . . . . . . . . . . . . . 311--324
H. Le Rouzo and
B. Silvi Angular dependence of Gaussian-Lobe
orbitals. III. Polyhedric lobe edifices 325--330
L. Åsbrink and
C. Fridh and
E. Lindholm Electronic structure of TCNQ, studied
with HAM /3 . . . . . . . . . . . . . . 331--347
Alan C. Hopkinson and
Min H. Lien An ab initio molecular orbital study of
the deprotonation of amines . . . . . . 349--366
Aldwyn Tang Kai and
Sven Larsson A comparative study of multiple
scattering calculations on CrF$_6^{3-}$ 367--374
Paolo Lazzeretti On the use of symmetry in first-order
perturbed Hartree--Fock theory . . . . . 375--390
M. Berrondo and
A. Flores-Riveros A simplified model for the
predissociation of diatomic molecules 391--410
Ramakrishna V. Hosur Quantum-mechanical theory for transport
across biological membranes . . . . . . 411--428
S. Noor Mohammad London potential-energy surfaces for
symmetrical alkali trimers . . . . . . . 429--442
N. N. Tyutyulkov A generalized formula for the energies
of alternant molecular orbitals. II.
Heteronuclear molecules . . . . . . . . 443--454
Eduardo A. Castro Optimum scaling in a Monte Carlo method
for quantum chemistry . . . . . . . . . 455--456
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Carlo Petrongolo and
Harry J. T. Preston and
Joyce J. Kaufman Ab initio LCAO--MO--SCF calculation of
the electrostatic molecular potential of
chlorpromazine and promazine . . . . . . 457--468
M. M. Mestechkin Restricted Hartree--Fock method
instability . . . . . . . . . . . . . . 469--481
Andre Julg and
Pierre Julg Vers une nouvelle interprétation de la
liaison chimique?. (French) [Toward a
new interpretation of the chemical bond] 483--497
Jordi Porta Thermodynamics of the DNA helix-coil
transition . . . . . . . . . . . . . . . 499--507
Arne Rosén Relativistic symmetry orbitals for the
double groups C$_{2v}$, C$_{\infty v}$,
D$_{\infty h}$, and O$_h$ . . . . . . . 509--528
N. K. Ray and
S. P. Mehandru and
Shobha Bhargava Floating spherical Gaussian orbital
model study of some organometallic
systems. I. LiCH$_3$, HBeCH$_3$, and
CH$_3$BeCH$_3$ . . . . . . . . . . . . . 529--536
R. Daudel and
H. Le Rouzo and
R. Cimiraglia and
J. Tomasi Dependence of the electrostatic
molecular potential upon the basis set
and the method of calculation of the
wave function. Case of the ground
$^3$A$_1$ ($\pi \rightarrow \pi$*) and
$^1$A$_1$ ($\pi \rightarrow \pi$*)
states of formaldehyde . . . . . . . . . 537--552
Jack Simons Dynamics of molecules in contact with an
external medium at equilibrium . . . . . 553--562
Sven Larsson Book Review: \booktitleApplications of
MO theory in organic chemistry (Progress
in Theoretical Organic Chemistry, Vol.
2). I. G. Csizmadia, Ed. Elsevier
Scientific Publishing Company, Amsterdam
and New York, 1976. Price: \$69.50, 626
pp} . . . . . . . . . . . . . . . . . . 563--563
Olle Mårtensson Book Review: \booktitleQuantum
pharmacology. W. G. Richards.
Butterworths, London and Boston, 1977.
price: \$24.95, 213 pp} . . . . . . . . 563--564
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
R. Abu-eittah and
F. Al-sageir Molecular orbital study of the
electronic absorption spectra of
dithienyls . . . . . . . . . . . . . . . 565--577
M. M. Mestechkin and
G. T. Klimko Spin-Dependent operators in the
spin-free quantum chemistry . . . . . . 579--596
M. G. Benedict and
I. Gyemant Total cross section of the SF$_6$
molecule for elastic electron scattering 597--603
Lucjan Piela and
Joseph Delhalle An efficient procedure to evaluate
long-range Coulombic interactions within
the framework of the LCAO-CO method for
infinite polymers . . . . . . . . . . . 605--617
Erkki Brändas and
Piotr Froelich Level crossings and branch points
studied by the multidimensional
partitioning technique . . . . . . . . . 619--626
W\lodzimierz Ko\los and
El\.zbieta Radzio Application of the statistical method in
the theory of intermolecular
interactions . . . . . . . . . . . . . . 627--634
K. K. Sharma Additivity model for calculations of UHF
spin densities in some aza-aromatic
radical anions . . . . . . . . . . . . . 635--639
Michael F. Barnsley and
Jacques G. Aguilar On the approximation of potential-energy
functions for two-center systems . . . . 641--677
W. Andrzej Sokalski and
Henryk Chojnacki Approximate exchange perturbation study
of intermolecular interactions in
molecular complexes . . . . . . . . . . 679--692
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Anonymous Fifth conference on reduced density
matrices . . . . . . . . . . . . . . . . 693--695
R. M. Erdahl Representability . . . . . . . . . . . . 697--718
Eugene S. Kryachko Reduced-density-matrix theory and
algebraic structures . . . . . . . . . . 719--730
R. M. Erdahl On the structure of the diagonal
conditions . . . . . . . . . . . . . . . 731--736
M. Rosina Application of the two-body density
matrix of the ground state for
calculations of some excited states . . 737--742
Everett G. Larson Comparisons of the RPA, SCRPA,
Tamm--Dancoff, and full CI methods by
analysis of their transition density
matrices, oscillator strengths, and
energy moments of oscillator strengths
for the electric dipole transitions from
the ground state of the B$^+$ ion
(frozen K-shell model) . . . . . . . . . 743--767
Claude Garrod Density matrix methods in orbital
optimization for MCSCF calculations . . 769--775
Ilyas Absar Reduced Hamiltonian orbitals. II.
Optimal orbital basis sets for the
many-electron problem . . . . . . . . . 777--790
Everett G. Larson Representable reference density matrices
applied to the graphical description of
the Coulomb hole in the $1s^2(2p)^2$
$^1S$ state of the B$^+$ ion . . . . . . 791--799
C. A. Frishberg and
L. J. Massa Notes on density matrix model for
coherent x-ray diffraction . . . . . . . 801--810
Anonymous Announcement . . . . . . . . . . . . . . 811--811
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Marilena Zuvia and
Eduardo V. Ludeña Charge distribution analysis in terms of
Berlin's binding and antibinding regions
for Li$_2$ and F$_2$ . . . . . . . . . . 1--11
Hiroshi Kashiwagi and
Toshikazu Takada and
Shigeru Obara and
Eisaku Miyoshi and
Kimio Ohno Ab initio molecular orbital calculations
of the cobalt porphine complex. I. LCAO
SCF MO calculation of low-spin,
high-spin, and $\pi$-ionized states of
Co-porphine . . . . . . . . . . . . . . 13--27
I. Mayer Spin-projected EHF method. IV.
Comparison of potential curves given by
different one-electron methods . . . . . 29--38
John R. Ball and
Colin Thomson Electronic structure of SiH$_2$, PH$_2$,
and their positive and negative ions . . 39--53
Flemming Jòrgensen Orientation of the Eckart frame in a
polyatomic molecule by symmetric
orthonormalization . . . . . . . . . . . 55--63
A. Hardisson and
F. Mauricio and
S. Velasco Absorption line shape of two coupled
oscillators decaying in the same bath 65--69
W. Grant Cooper Theory of mutations. II. Physical model
of genetic stability . . . . . . . . . . 71--89
R. Krishnan and
J. A. Pople Approximate fourth-order perturbation
theory of the electron correlation
energy . . . . . . . . . . . . . . . . . 91--100
Werner Kutzelnigg Asymptotic behavior of the primitive
function of different
``symmetry-adapted'' perturbation
schemes for the H ground state . . . . . 101--120
H. Le Rouzo On the defects of molecular
symmetry-lobe orbitals . . . . . . . . . 121--126
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
A. Kunert Incompletely symmetric non-Bloch
electron states in perfect cubic
crystals. I. Eigenproblem and its
solution . . . . . . . . . . . . . . . . 127--152
A. Kunert and
S. Olszewski and
A. Wierzbicki Incompletely symmetric non-Bloch
electron states in perfect cubic
crystals. II. Density of states in the
FCC lattice . . . . . . . . . . . . . . 153--162
A. Kunert Incompletely symmetric non-Bloch
electron states in perfect cubic
crystals. III. Density of dynamical
observables in the FCC lattice . . . . . 163--169
Raffaele Resta Study of correlation holes. I.
Number--sum rules and infinite system 171--179
André Julg and
Francis Marinelli and
Alain Pellégatti Determination of the charge distribution
in nonmetallic crystals. I. Theory and
application to tetrahedrally coordinated
solids . . . . . . . . . . . . . . . . . 181--190
Jens Peder Dahl Biorthonormal basis sets and the
interaction between one-electron atoms 191--207
Ramon Carbo and
Caterina Arnau Mathematical basis of approximate MO
theories: Origin of Mulliken's magic
formula . . . . . . . . . . . . . . . . 209--212
J. M. Combes and
R. Seiler Regularity and asymptotic properties of
the discrete spectrum of electronic
Hamiltonians . . . . . . . . . . . . . . 213--229
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Eduardo A. Castro Iterative hypervirial-scaling method for
obtaining wave functions and eigenvalues 231--237
M. Kertesz and
J. Koller and
A. A\vzman Energy band structure of (SN)$_x$ chain:
Unrestricted Hartree--Fock and charge
density wave solutions . . . . . . . . . 239--243
Peter Politzer and
Kenneth C. Daiker Some potential-energy relationships for
isoelectronic atomic series . . . . . . 245--251
S. Aronowitz Intermolecular correlation in a new
approximation scheme . . . . . . . . . . 253--269
Bogumi\l Jeziorski and
Krzysztof Szalewicz and
Grzegorz Cha\lasi\'nski Symmetry forcing and convergence
properties of perturbation expansions
for molecular interaction energies . . . 271--287
S. S. Z. Adnan and
S. Bhattacharya and
D. Mukherjee Orbital optimization techniques:
Comparative study in a semiempirical
framework . . . . . . . . . . . . . . . 289--297
J. M. F. Gilles and
J. Philippot Symmetry of nonrigid molecules and
isomerization processes . . . . . . . . 299--311
Tetsuo Morikawa Metric-constrained variation method for
atoms and molecules . . . . . . . . . . 313--318
S. W. Harrison and
S. Swaminathan and
David L. Beveridge and
Robert Ditchfield Heuristic intermolecular potential
function for the methane--water
interaction based on ab initio
quantum-mechanical calculations . . . . 319--327
A. B. Sannigrahi and
B. R. De Selected valence-electron split-shell MO
calculations on ArF$^+$, KrF$^+$, and
XeF$^+$ . . . . . . . . . . . . . . . . 329--331
Jack Simons Nature of the autodetaching Sub
$^2$P$_{1/2}$ threshold states of the
alkali anions . . . . . . . . . . . . . 333--336
B. Guha Niyogi and
A. B. Sannigrahi On the triplet instability in
semiempirical RPA calculations of
conjugated hydrocarbons . . . . . . . . 337--340
Lawrence J. Dunne Book Review: \booktitleIntermolecular
interactions: From diatomics to
biopolymers. B. Pullman, ed. John Wiley &
Sons Inc., New York, 1978. Price:
\$48.50, 447 pp} . . . . . . . . . . . . 341--341
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
J. N. Bardsley Complex scaling: An introduction . . . . 343--352
J. M. Combes Complex scaling transformations in
stationary and scattering problems . . . 353--359
Erik Balslev Scattering theory of dilated three-body
Schrödinger operators . . . . . . . . . . 361--370
B. R. Junker Complex coordinate calculations of
resonances in $N$-electron atoms . . . . 371--382
Sylvio Canuto and
Osvaldo Goscinski Stationarity of resonant pole
trajectories in complex scaling . . . . 383--391
C. Cerjan and
R. Hedges and
C. Holt and
W. P. Reinhardt and
K. Scheibner and
J. J. Wendoloski Complex coordinates and the Stark effect 393--418
Erkki Brändas and
Piotr Froelich and
Michael Hehenberger Theory of resonances in many-body
systems: Spectral theory of unbounded
Schrödinger operators, complex scaling,
and extended virial theorem . . . . . . 419--441
Erkki Brändas and
Nils Elander and
Piotr Froelich Extended virial theorem applied to
predissociation phenomena.
Interpretation of the nearly degenerate
$G\,^1\Pi \sim I\,^1\Pi$ energy spectra
in SiO . . . . . . . . . . . . . . . . . 443--456
Cleanthes A. Nicolaides and
Donald R. Beck Time dependence, complex scaling, and
the calculation of resonances in
many-electron systems . . . . . . . . . 457--513
Joyce J. Kaufman and
Denis Salahub and
Harry J. T. Preston General applicability of a big molecule
Gaussian SCF/CI program for calculations
of excited metastables and of negative
ion bound states and resonances. I.
Stabilization method: H$^-$ . . . . . . 515--518
J. Nuttall Scattering amplitudes and complex
scaling . . . . . . . . . . . . . . . . 519--522
Gary D. Doolen Complex scaling: An analytic model and
some new results for e$^+$ H resonances 523--528
Barry Simon Resonances and complex scaling: A
rigorous overview . . . . . . . . . . . 529--542
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Per-Olov Löwdin Introduction . . . . . . . . . . . . . . iii--ii
J. A. Pople and
R. Krishnan and
H. B. Schlegel and
J. S. Binkley Electron correlation theories and their
application to the study of simple
reaction potential surfaces . . . . . . 545--560
Rodney J. Bartlett and
George D. Purvis Many-body perturbation theory,
coupled-pair many-electron theory, and
the importance of quadruple excitations
for the correlation problem . . . . . . 561--581
Margareta R. A. Blomberg and
Per E. M. Siegbahn Beryllium dimer, a critical test case of
MBPT and CI methods . . . . . . . . . . 583--592
L. S. Cederbaum and
J. Schirmer and
W. Domcke and
W. Von Niessen On the adequacy of the molecular-orbital
picture for describing ionization
processes . . . . . . . . . . . . . . . 593--601
Bernard R. Brooks and
Henry F. Schaefer III The BERKELEY system. III. General
configuration-interaction methods for
open-shell molecular electronic states 603--612
Michael B. Hall Generalized-molecular-orbital theory:
Simple multiconfiguration
self-consistent-field method . . . . . . 613--621
Germund Höujer and
Johnson Chung Some aspects of the model potential
method . . . . . . . . . . . . . . . . . 623--634
David M. Silver and
Stephen Wilson and
W. C. Nieuwpoort Universal basis sets and transferability
of integrals . . . . . . . . . . . . . . 635--639
Yves G. Smeyers and
Angel M. BruceñNta Half-projected Hartree--Fock model for
computing potential-energy surfaces . . 641--648
Frank H. Stillinger Polarization model representation of
hydrogen fluoride for use in gas- and
condensed-phase studies . . . . . . . . 649--657
S. C. Farantos and
J. N. Murrell Classical dynamics of the O $+$ ClO
$\rightarrow$ Cl $+$ O$_2$ and Cl $+$
O$_3$ $\rightarrow$ ClO $+$ O$_2$
reactions . . . . . . . . . . . . . . . 659--674
Mark A. Ratner Theoretical approaches to intramolecular
electron transfer processes . . . . . . 675--694
Joseph O. Hirschfelder and
Kuo-Ho Yang Equations of change in configuration
space . . . . . . . . . . . . . . . . . 695--702
William M. Gelbart and
Paul R. Stannard and
Mark L. Elert Some symmetry aspects of the local-mode
description of vibrational structure . . 703--708
Anonymous Introduction . . . . . . . . . . . . . . iii--iii
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
L. A. Curtiss Molecular orbital studies of Al$_2$F$_6$
and Al$_2$Cl$_6$ using a minimal basis
set . . . . . . . . . . . . . . . . . . 709--715
K. Vasudevan and
F. Grein Theoretical study on the vertical
electronic spectrum of carbonyl
fluoride, F$_2$CO . . . . . . . . . . . 717--726
N. Moiseyev and
P. R. Certain and
F. Weinhold Complex-coordinate studies of helium
autoionizing resonances . . . . . . . . 727--736
E. Lindholm and
G. Bieri and
L. Åsbrink and
C. Fridh Interpretation of electron spectra. III.
Spectra of formamide, studied with HAM
/3 . . . . . . . . . . . . . . . . . . . 737--740
Barbara A. B. Seiders and
William L. Luken and
Kenneth D. Jordan Binding of an electron to a molecular
dipole: BeF . . . . . . . . . . . . . . 741--746
H. A. Kurtz and
K. D. Jordan Theoretical study of [F$^-$; e$^+$] and
[CN$^-$; e$^+$] . . . . . . . . . . . . 747--755
Arthur S. Hyman and
Stuart I. Yaniger and
Joel F. Liebman Interrelations among x-ray scattering,
electron densities, and ionization
potentials . . . . . . . . . . . . . . . 757--766
Willem J. Bouma and
Mark A. Vincent and
Leo Radom Ab initio molecular orbital studies of
sigmatropic rearrangements . . . . . . . 767--777
V. Kothekar and
A. Pullman and
D. Demoulin Ab initio molecular-orbital study of the
binding of Zn$^{II}$ with SH$_2$ and
SH$^-$ . . . . . . . . . . . . . . . . . 779--791
Joyce J. Kaufman and
Herbert E. Popkie and
Surat Palalikit and
P. C. Hariharan Molecular calculations with the
nonempirical ab initio MODPOT, VRDDO,
and MODPOT /VRDDO procedures. IX.
Carcinogenic benzo(a)pyrene and its
metabolites using a MERGE technique . . 793--800
Shih Y. Chang and
Harel Weinstein Perturbation treatment of multiple site
reactivity. II. Additivity in
trimolecular interactions . . . . . . . 801--813
G. Bolis and
E. Clementi and
M. Ragazzi and
D. Salvaderi and
D. R. Ferro Preliminary attempt to follow the
enthalpy of an enzymatic reaction by ab
initio computations: Catalytic action of
papain . . . . . . . . . . . . . . . . . 815--838
Silvano Romano and
Enrico Clementi Monte Carlo simulation of water solvent
with biomolecules. Glycine and the
corresponding zwitterion . . . . . . . . 839--850
Theresa Julia Zielinski and
Robert Rein Optimum geometries and relative energies
for cytosine, thymine, uracil, the imino
tautomer of cytosine, the enol tautomer
of thymine, and the enol tautomer of
uracil by the MINDO /2 SCF MO method . . 851--860
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Anonymous Linus Pauling . . . . . . . . . . . . . 3--4
Anonymous Publications of Linus Pauling . . . . . 5--8
Gunnar Wijkman Introductory remarks . . . . . . . . . . 9--10
Henry Eyring About Linus Pauling . . . . . . . . . . 11--13
G. N. Ramachandran Confirmation of Pauling's theory that
vitamin C improves immunity to infection 15--20
Richard Lavery and
Alberte Pullman and
Bernard Pullman Model quantum-chemical studies on the
reaction between the candidate proximate
carcinogen
benzo(a)pyrene-7,8-dihydrodiol-9,10-epoxide and guanine 21--34
János Ladik and
Sándor Suhai and
Max Seel Electronic structure of biopolymers and
possible mechanisms of chemical
carcinogenesis . . . . . . . . . . . . . 35--49
D. W. Urry Nonclassical helical states and diverse
biological functions of sequential
polypeptides . . . . . . . . . . . . . . 51--67
V. Renugopalakrishnan and
H. Sugano and
M. A. Khaled and
R. S. Rapaka and
D. W. Urry Conformational studies of
cyclohexapeptide analogs of elastin
sequences:
Cyclo(Ala-Pro-Gly-Ala-Pro-Gly) . . . . . 69--78
Bernard Pullman and
Alberte Pullman and
Helene Berthod SCF ab initio study of the
``through-water'' versus ``direct''
binding of the Na$^+$ and Mg$^{2+}$
cations to the phosphate anion . . . . . 79--90
Isabella L. Karle Factors affecting conformations of
cyclic polypeptides in the crystalline
state . . . . . . . . . . . . . . . . . 91--101
Richard Gilardi and
Jerome Karle Fibrous structures: Their character and
the role of interatomic forces in their
analysis . . . . . . . . . . . . . . . . 103--126
Dale Spangler and
Ralph E. Christoffersen Development of basis sets for molecular
calculations. Comparison of tetrahedral
Gaussian lobe functions and Cartesian
Gaussian basis sets . . . . . . . . . . 127--135
Albert Szent-Györgyi and
J. A. McLaughlin The living state . . . . . . . . . . . . 137--141
T. F. Slater and
P. A. Riley Carcinogenicity of polycyclic
hydrocarbons and their interaction with
DNA . . . . . . . . . . . . . . . . . . 143--148
T. J. Lewis Conduction in protein and
methylglyoxal-protein complexes . . . . 149--158
Ronald Pethig Electronic properties of
protein-methylglyoxal complexes: Strong
evidence for energy-band conduction . . 159--171
Douglas L. Miles and
Henry Eyring Conformational effects of purine N3
electronic properties on drug design and
cyclic nucleotide metabolism . . . . . . 173--190
Tariq A. Andrea and
E. C. Jorgensen and
Peter A. Kollman Differentiation of D- and L-Thyroxine by
the plasma protein prealbumin . . . . . 191--200
Joyce J. Kaufman and
Herbert E. Popkie and
Harry J. T. Preston Ab initio and nonempirical MODPOT/VRDDO
calculations on drugs, carcinogens,
suspected teratogens, and biomolecules 201--218
Manfred Eigen Abstract: The hypercycle: A principle of
natural self-organization . . . . . . . 219--219
R. H. Davies and
R. C. Mason and
D. A. Smith and
D. J. McNeillie and
R. James Speed of action of anesthetics and
hydrogen-bond proton-acceptor
properties. Estimation of the free
energy of interaction of O$\cdot$H\bondO
bonding in hindered phenols based on
CNDO/2 potentials . . . . . . . . . . . 221--243
Milan Randi\'c Graph-theoretical analysis of
structure-property and
structure-activity correlations . . . . 245--255
L. N. Domelsmith and
K. N. Houk Photoelectron spectra of psychotropic
drugs. III. Ionization potentials and
partition coefficients as predictors of
substituted amphetamine psychoactivities 257--268
Yoshiya Shinagawa and
Yasuko Shinagawa Molecular orbital studies on m- and
p-methylation of substituted catechols
by catechol O-methyltransferase . . . . 269--279
Carl Trindle and
E. A. Halevi Spin-forbidden reaction pathways in the
interaction of singlet and triplet
molecular oxygen with acetylene . . . . 281--290
Peter Politzer and
Kenneth C. Daiker and
Vernon M. Estes and
Michael Baughman Epoxide--nucleophile interactions:
Acid-catalyzed reaction of ethylene
oxide with water . . . . . . . . . . . . 291--299
S. Peng and
J. Lin and
M. Shahbaz and
P. R. Lebreton Ultraviolet photoelectron studies of
5-trifluoromethyluracil: Electronic
susceptibility of substituted uracils to
nucleophilic attack . . . . . . . . . . 301--309
Iden A. Smith and
Paul G. Seybold Methylbenz[a]anthracenes: Correlations
between theoretical reactivity indices
and carcinogenicity . . . . . . . . . . 311--320
H. J. R. Weintraub and
D. E. Nichols Conformational energy calculations of
some amphetamine analogs using a new
solvation model . . . . . . . . . . . . 321--343
D. Vasilescu and
H. Broch and
D. Cabrol Kinked helices in nucleic acids --- a
molecular orbital investigation . . . . 345--354
Theresa Julia Zielinski and
Donna L. Breen and
Karen Haydock and
Robert Rein and
Robert D. MacElroy Optimum geometries and relative energies
for guanine, the imino-enol tautomer of
guanine, the enol tautomer of guanine,
adenine, and the imino tautomer of
adenine as found by the MINDO/2 SCF MO
method . . . . . . . . . . . . . . . . . 355--365
L. Klasinc and
B. Ru\vs\vci\vc and
F. Kajfe\vz and
V. \vSunji\'c Photoelectron spectroscopy of the
heterocycles imidazole and
methylimidazoles . . . . . . . . . . . . 367--371
L. Klasinc Application of photoelectron
spectroscopy to biologically active
molecules and their constituent parts.
V. Amino acid methyl esters . . . . . . 373--380
F. A. Momany and
L. G. Drake and
J. R. AuBuchon Conformational energy calculations on
the growth hormone inhibitor:
Somatostatin . . . . . . . . . . . . . . 381--391
Guillermo Del Conde and
Mirna Estrada and
Alberto Cárdenas Interaction of glyoxal with glycine and
N-methylacetamide: Some aspects of their
potential energy surface and its
relation with cancer . . . . . . . . . . 393--401
Gilda H. Loew and
Robert F. Kirchner Binding of O$_2$, NO, and CO to model
active sites in ferrous heme proteins:
Ligand geometry, electronic structure,
and quadrupole splittings . . . . . . . 403--415
George R. Pack and
Gilda H. Loew and
Shinichi Yamabe and
Keiji Morokuma Comparative study of semiempirical
methods for calculating interactions
between large molecules with an
application to the actinomycin--guanine
complex . . . . . . . . . . . . . . . . 417--432
John T. Egan and
Shlomo Nir and
Robert Rein and
Robert MacElroy Configurations of base-pair complexes in
solutions . . . . . . . . . . . . . . . 433--440
Carlton H. Paul Models of biological molecules based on
wave function electron densities . . . . 441--447
Harel Weinstein and
Roman Osman and
W. Daniel Edwards and
Jack P. Green Theoretical models for molecular
mechanisms in biological systems:
Tryptamine congeners acting on an
LSD--Serotonin receptor . . . . . . . . 449--461
W. Grant Cooper Comment on possible experimental
investigation of the microscopic
proton--electron model of the genetic
code . . . . . . . . . . . . . . . . . . 463--467
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Carl Henric Nauckhoff Introductory remarks . . . . . . . . . . 1--4
Isaiah Shavitt Matrix element evaluation in the unitary
group approach to the electron
correlation problem . . . . . . . . . . 5--32
Ingvar Lindgren A coupled-cluster approach to the
many-body perturbation theory for
open-shell systems . . . . . . . . . . . 33--58
M. Cohen and
R. P. Mceachran Padé approximant formulas for atomic
oscillator strengths . . . . . . . . . . 59--66
Michael Hehenberger and
Erkki Brändas and
Nils Elander Weyl's theory for a system of coupled
second-order differential equations . . 67--71
Donald H. Kobe Implications of gauge invariance for
length versus velocity forms of the
interaction with electric dipole
radiation . . . . . . . . . . . . . . . 73--86
Roman F. Nalewajski Some applications of the virial theorem
to molecular force fields: The zero
virial reaction coordinate and diatomic
potentials from the normalized kinetic
field functions . . . . . . . . . . . . 87--102
E. O. Steinborn and
E. J. Weniger Reduced Bessel functions as atomic
orbitals: Some mathematical aspects and
an LCAO-MO treatment of HeH$^{++}$ . . . 103--108
F. S. Levin Many-body scattering theory methods as a
basis for molecular structure
calculations . . . . . . . . . . . . . . 109--130
Gian Franco Tantardini and
Massimo Simonetta Ab initio valence bond calculations. IX.
Ionization potentials of ethylene, allyl
radical, \em trans-, and \em
cis-butadiene . . . . . . . . . . . . . 131--141
Gregory Born and
Yngve Öhrn Alternative inner projections of the
superoperator resolvent . . . . . . . . 143--151
Y. Tal and
R. F. W. Bader Studies of the energy density functional
approach. I. Kinetic energy . . . . . . 153--168
E. J. Baerends and
P. Ros Evaluation of the LCAO
Hartree--Fock--Slater method:
Applications to transition-metal
complexes . . . . . . . . . . . . . . . 169--190
Robert A. Sparks Ab initio calculations on a minicomputer
with 128K bytes of memory . . . . . . . 191--199
G. A. Petersson and
M. R. Nyden and
J. T. Chupka and
P. B. Ryan and
H. D. Todd The pairwise-correlated generalized
valence bond model of electronic
structure. V. A multiconfiguration
overlap approximation for GVB pair
energies . . . . . . . . . . . . . . . . 201--218
Marek J. Wojcik Theoretical interpretation of the
infrared spectra of the hydrogen bond 219--231
J. M. André and
J. G. Fripiat and
C. H. Demanet and
J. L. Brédas and
J. Delhalle Long-range Coulombic interactions in the
theory of polymers: A statement of the
problem and a method for calculation by
the Fourier transformation technique . . 233--247
J. S. Kwiatkowski and
D. Perahia and
B. Pullman Aspects of oxopyridine-water
interactions . . . . . . . . . . . . . . 249--256
H. H. Michels and
R. H. Hobbs and
L. A. Wright Electronic structure of the noble-gas
dimer ions . . . . . . . . . . . . . . . 257--269
H. Önder Pamuk and
Carl Trindle Semiempirical estimation of correlation
energy corrections to ionization
potentials and dissociation energies for
open-shell systems . . . . . . . . . . . 271--282
Joyce J. Kaufman and
Herbert E. Popkie and
Harry J. T. Preston Molecular calculations with the
nonempirical ab initio MODPOT, VRDDO,
and MODPOT/VRDDO procedures. VIII.
Charge delocalization in the anions of
aromatic carboxylic acids and phenolic
compounds . . . . . . . . . . . . . . . 283--291
D. Bonchev and
N. Trinajsti\'c On topological characterization of
molecular branching . . . . . . . . . . 293--303
Darrel G. Hopper The electronic structure of HeH$^+_2$ 305--322
Sid Topiol and
John A. Pople Effective core potential calculations
for some hydrocarbons . . . . . . . . . 323--328
R. L. Coldwell and
R. E. Lowther Monte Carlo calculation of the
Born--Oppenheimer potential between two
helium atoms using Hylleraas-type
electronic wave functions . . . . . . . 329--341
Mel Levy Pointwise and generalized virial
theorems . . . . . . . . . . . . . . . . 343--344
Carlos F. Bunge and
Annik Vivier Bunge Calculations of atomic electron
affinities . . . . . . . . . . . . . . . 345--355
Jaroslav Koutecky and
Vlasta Bona\vci\vc-Koutecký and
Ji\vrí \vCí\vzek and
Detlef Döhnert Nature of the ``sudden polarization''
effect and its role in photochemistry 357--369
L. Lathouwers and
P. Van Leuven Molecular spectra and the generator
coordinate method . . . . . . . . . . . 371--375
R. A. Hedinger and
A. E. S. Green Yield spectrum for protons impacting on
helium . . . . . . . . . . . . . . . . . 377--387
Ajit Banerjee and
Ron Shepard and
Jack Simons One-particle Green's function with
multiconfiguration reference states . . 389--404
George S. Handler and
Everett W. Larson The information content of an exact
eigenfunction of a physical Hamiltonian 405--406
Ernest L. Mehler Self-consistent, nonorthogonal group
function approximation: Application to
two interacting, rigid HF molecules . . 407--417
N. H. Jòrgensen and
P. B. Pedersen and
E. W. Thulstrup and
Josef Michl Semiempirical $\pi$-electron models for
the calculation of MCD B terms for
systems with approximate alternant
pairing symmetry. MCD of biphenylene . . 419--431
R. W. Simpson and
N. F. Lane and
R. C. Chaney Ab initio LCAO-MO cluster-type
calculation of the self-consistent
electronic screening charge density
around a single hydrogen impurity in a
nickel crystal . . . . . . . . . . . . . 433--436
K. H. Johnson and
D. D. Vvedensky and
R. P. Messmer New theoretical model for magnetic
impurities and the Kondo effect . . . . 437--439
P. Csavinszky Variational principle for the Landau
levels of holes in degenerate bands . . 441--441
C. C. Matthai and
P. J. Grout and
N. H. March Force fields in $d$-band metals . . . . 443--459
K. A. Chao and
A. Ferreira Da Silva Molecular model of impurity bands in
semiconductors. II. The validity of the
one-band AMO--MT model . . . . . . . . . 461--468
J. Th. M. De Hosson Localized electronic states near
dislocations in transition metals . . . 469--482
Herbert W. Jones and
C. A. Weatherford A modified form of Sharma's formula for
STO Löwdin alpha functions with
recurrence relations for the coefficient
matrix . . . . . . . . . . . . . . . . . 483--488
Karl A. Gingerich Valence bond approach for calculating
bond energies of diatomic intermetallic
compounds with multiple bonds and
comparison with experiment . . . . . . . 489--496
Dimitrios A. Papaconstantopoulos and
David J. Nagel and
Christine Jones-Bjorklund Calculations of X-Ray band spectra:
Application to vanadium . . . . . . . . 497--506
S. T. Pantelides and
J. Bernholc and
J. Pollmann and
N. O. Lipari Green's function scattering-theoretic
methods for point defects, surfaces, and
interfaces in solids . . . . . . . . . . 507--521
M. A. Ali and
S. R. Samanta Relative ordering of $^4$S $^e$, $^4$D
$^e$, and $^4$D$^o$ doubly excited
states of lithium isoelectronic sequence 523--527
F. A. Matsen A theory of thermal isomerization rates 529--542
Rodney J. Bartlett and
Isaiah Shavitt Determination of the size-consistency
error in the single and double
excitation configuration interaction
model . . . . . . . . . . . . . . . . . 543--544
N. O. Lipari and
M. J. Rice and
C. B. Duke and
R. Bozio and
A. Girlando and
C. Pecile Electron-intramolecular vibration
coupling in TTF-TCNQ systems . . . . . . 545--545
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi
Y. Öhrn and
J. Linderberg Characteristics of the Consistent Ground
State of the Random Phase of
Approximation . . . . . . . . . . . . . 1--18
S. Larsson and
M. Braga Back donation in Ni(CO)$_4$: Comments on
papers by K. H. Johnson and by K. H.
Johnson and U. Wahlgren . . . . . . . . 1--5
Thorsteinn Hannesson and
S. M. Blinder Finite nucleus model for the Fermi
contact interaction . . . . . . . . . . 7--14
J. Roustan and
M. Dugay Refined AMOS for some organic
semiconductors . . . . . . . . . . . . . 15--35
Rifaat Hilal Closed-shell SCF--CI MO treatment of
all-reactive electrons in complex
heteroorganic molecules . . . . . . . . 37--47
A. V. Nemukhin and
N. F. Stepanov Diatomics-in-molecules study of LiOH . . 49--56
H. Le Rouzo On the use of spatial symmetry in
atomic-integral calculations: An
efficient permutational approach . . . . 57--71
R. Lochmann and
P. Hobza PCILO calculations on ``true'' van der
Waals complexes . . . . . . . . . . . . 73--81
Irene C. Wu and
Kenneth J. Miller Atomic energy levels and oscillator
strengths calculated with a screened
potential . . . . . . . . . . . . . . . 83--95
Sten Lunell Comparison of UHF and PHF methods for
hyperfine structure calculations . . . . 97--107
James B. Anderson Quantum chemistry by random walk: H$_4$
square . . . . . . . . . . . . . . . . . 109--120
A. Goldblum and
D. Perahia and
A. Pullman Use of the overlap multipole expansion
for approximating molecular
electrostatic potentials . . . . . . . . 121--129
Bernard Pullman 14th Meeting of the international
academy of quantum molecular science . . 131--131
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
P.-O. Nerbrant and
B. Roos and
A. J. Sadlej First-order properties and the
Hellmann--Feynman theorem in the case of
a limited CI wave function . . . . . . . 135--145
Saul T. Epstein and
Andrzej J. Sadlej Variable basis sets in perturbation
theory: Numerical finite perturbation
versus analytic approach . . . . . . . . 147--167
Esper Dalgaard Expansion and completeness theorems for
operator manifolds . . . . . . . . . . . 169--180
P. Lazzeretti Geometric approximation to nuclear
spin--spin coupling constants in the
water molecule . . . . . . . . . . . . . 181--196
O. Goscinski and
A. Palma Electron and nuclear density matrices
and the separation of electronic and
nuclear motion . . . . . . . . . . . . . 197--205
B. H. Brandow Formal theory of effective
$\pi$-electron Hamiltonians . . . . . . 207--242
Tomoko Kanazawa and
Haruo Hosoya and
Suehiro Iwata Semiempirical MO study on the abnormal
bond orders of large networks of highly
branched polyenes . . . . . . . . . . . 243--257
Jean-Louis Calais Book Review: \booktitleStatistical
mechanics. J. E. Mayer and M. G. Mayer.
2nd ed. John Wiley & Sons, Inc., New
York, 1977. Price: \pounds
17.50/\$29.00} . . . . . . . . . . . . . 259--259
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
R. Daudel and
R. A. Poirier and
J. D. Goddard and
I. G. Csizmadia Study of the quality of Gaussian basis
sets for carbon and silicon:
Calculations on methane and silane . . . 261--270
Richard Lavery and
Bernard Pullman Model quantum chemical studies of the
electronic structure and aspects of
reactivity of diol epoxides of aromatic
hydrocarbons . . . . . . . . . . . . . . 271--280
Maria St\ke\'slicka and
Krzysztof Kempa Surface structure and energy spectra of
localized states . . . . . . . . . . . . 281--291
Jean-Louis Ruelle Modified bielectronic potential method
for correlation energy . . . . . . . . . 293--309
Irene Shim and
Jens Peder Dahl and
Helge Johansen Ab initio Hartree--Fock and
configuration-interaction treatment of
the interaction between two nickel atoms 311--331
Douglas A. Paine and
William L. Pensinger A dynamical theory describing
superconductant DNA . . . . . . . . . . 333--341
Yngve Öhrn and
Jan Linderberg Characteristics of the consistent ground
state of the random phase approximation 343--353
Eduardo A. Castro Calculation of total molecular energies
from an approximate relation between SCF
orbital energies and total SCF energies 355--358
Massimo Simonetta Colloquium on the structure small
molecules adsorbed on surfaces . . . . . 359--359
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
J. D. Memory Electrophilic superdelocalizability and
carcinogenesis by polycyclic aromatic
hydrocarbons --- Pullman theory . . . . 363--368
M. Geller and
A. Jaworski and
A. Pohorille Atomic dipole approximation and energies
of interactions between purine and
pyrimidine bases. I. Electrostatic
interactions of adenine with uracil,
thymine, thiouracils, dihydrouracil, and
5-fluorouracil . . . . . . . . . . . . . 369--377
Takeshi Kikuchi and
Kichisuke Nishimoto Theoretical studies of hemoproteins. I.
Mathematical description of the
allosteric effect . . . . . . . . . . . 379--387
Germund Höjer Two-parameter exponential-type basis
functions for atomic calculations . . . 389--401
Ulf Wahlgren and
Helge Johansen Valence photoelectron spectrum of CoO.
Ab initio calculations of energies and
relative intensities within a limited CI
framework . . . . . . . . . . . . . . . 403--410
K. Faegri, Jr. Neon L-shell photoabsorption cross
sections from moment theory and finite
basis pseudospectra . . . . . . . . . . 411--421
P. George and
C. W. Bock and
M. Trachtman Contributions from inner and outer shell
electron energies to reaction heats for
C$_1$, C$_2$, and C$_3$ hydrocarbons . . 423--443
V. H. Smith Sagamore VI . . . . . . . . . . . . . . 445--445
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
C. J. Clemens Roothaan and
George A. Soukup Accurate and stable numerical
Hartree--Fock calculations for atoms. I.
The 1 s$^2$ ground state of H$^-$, He,
Li$^+$, and Be$^{++}$ . . . . . . . . . 449--462
M. Saute and
J. Paldus and
J. \vCí\vzek Correlation problems in atomic and
molecular systems. VII. Application of
the open-shell coupled-cluster approach
to simple $\pi$-electron model systems 463--479
V. Kothekar and
S. Dutta Role of Ca$^{+2}$ ion in the
abortifacient action of prostaglandins.
I. Molecular-orbital and
conformation-energy calculations of
PGF$_{2\alpha}$ . . . . . . . . . . . . 481--489
K. Sundaram and
R. S. Tyagi Nonbonded interactions in
membrane-active cyclic biopolymers. III.
Analogs of valinomycin . . . . . . . . . 491--497
J. S. Kwiatkowski and
B. Pullman Ab initio study of a purine nucleoside:
Adenosine . . . . . . . . . . . . . . . 499--510
P. Csavinszky Note on the Fermi--Amaldi correction for
the Thomas--Fermi theory of atoms . . . 511--515
David M. Bishop and
Lap M. Cheung Natural orbital analysis of nonadiabatic
H$_2^+$ wave functions . . . . . . . . . 517--532
Hiroshi Tatewaki and
Kiyoshi Tanaka and
Fukashi Sasaki and
Shigeru Obara and
Kimio Ohno and
Megumu Yoshimine Configuration-Interaction study of lower
excited states of O$_2$: Valence and
Rydberg characters of the two lowest
$^3\Sigma_u$$^-$ states . . . . . . . . 533--545
J. B. Moffat Cyanide--Isocyanide isomerization in the
structural isomers of cyanogen
isocyanate . . . . . . . . . . . . . . . 547--557
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
R. Gáspáar and
R. Gáspár, Jr. Ab initio molecular calculations with
pseudopotentials: calculations of
double-zeta quality on BeH$_2$, BH$_3$,
CH$_4$, and C$_2$H$_6$ . . . . . . . . . 559--566
R. Gáspár, Jr. and
R. Gáspáar Ab initio molecular fragment
calculations with pseudopotentials:
Hydrocarbon calculations of double-zeta
quality . . . . . . . . . . . . . . . . 567--578
C. R. Sarma and
K. V. Dinesha Spin-Free configuration-interaction
study of molecules using
single-parameter alternate molecular
orbitals . . . . . . . . . . . . . . . . 579--588
Nelson H. F. Beebe Modification of Virtual Orbitals . . . . 589--600
M. Mestechkin Instability threshold and peculiar
solutions of Hartree--Fock equations . . 601--610
John E. Harriman Geometry of density matrices. III. Spin
components . . . . . . . . . . . . . . . 611--643
Paolo Lazzeretti and
Riccardo Zanasi On the use of symmetry in first-order
perturbed HF theory. II . . . . . . . . 645--653
Gian Franco Tantardini and
Massimo Simonetta Ab initio valence bond calculations. X.
Vertical valence ionization potentials
of allene and butatriene . . . . . . . . 655--662
Milan Randi\'c Symmetry properties of graphs of
interest in chemistry. II.
Desargues--Levi graph . . . . . . . . . 663--682
Stephen Wilson and
David M. Silver Fourth-Order terms in the diagrammatic
perturbation expansion for the
electronic energy of atoms and molecules 683--692
A. Go\l\kebiewski New iterative scheme for a simultaneous
calculation of $m$ first eigenstates of
a real symmetric matrix . . . . . . . . 693--700
Leszek Z. Stolarczyk and
Lucjan Piela Invariance properties of the multipole
expansion with respect to the choice of
the coordinate system . . . . . . . . . 701--711
J. Philippot and
I. Sengers Optical activity of nonrigid molecules 713--715
Bernard J. Laurenzi Power moments of hydrogenic Green's
functions and Green's functions of the
second kind . . . . . . . . . . . . . . 717--729
Andoni Garritz and
José Luis Gázquez and
Miguel Castro and
Jaime Keller Space partitioning in multiple
scattering techniques. I. Hydrogen
molecular ion and hydrogen molecule . . 731--744
H. Vogler Improved uncoupled Hartree--Fock (IUCHF)
perturbation methods and bounds for the
second-order energy in coupled
Hartree--Fock perturbation theory . . . 745--750
F. A. Matsen and
C. J. Nelin Spin-Free Quantum Chemistry. XXI.
Hartree--Fock theory . . . . . . . . . . 751--767
S. Noor Mohammad Improved interaction potential for
alkali halide molecules . . . . . . . . 769--782
C. V. Prasad and
K. Sundaram On the polarity of the amide group and
its impact on dipeptide conformation . . 783--792
Peter Stilbs Book Review: \booktitleNuclear magnetic
resonance spectroscopy in molecular
biology. Proceedings of the Eleventh
Jerusalem Symposium on Quantum Chemistry
and Biochemistry held in Jerusalem.
Israel, April 3--7. 1978. B. Pullman,
Ed. D. Riedel Publishing Company,
Dordrecht, Holland. 1978. 532 pp. Price:
\$56.00} . . . . . . . . . . . . . . . . 793--793
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Per-Olov Löwdin Preface . . . . . . . . . . . . . . . . 1--2
Ralph E. Christoffersen Introduction . . . . . . . . . . . . . . 3--4
A. S. Davydov Solitons, bioenergetics, and the
mechanism of muscle contraction . . . . 5--17
Girjesh Govil and
Ramakrishna V. Hosur Organization of phospholipids in
biological membranes . . . . . . . . . . 19--29
G. Biczó and
I. Lukovits Are intermediate states responsible for
certain specific properties of
biological macromolecules? . . . . . . . 31--42
P. G. Bogach and
V. L. Zyma and
A. M. Shakhovsky and
V. M. Danilova Conformational changes and excitation
energy transfer in myosin--auramine O
system . . . . . . . . . . . . . . . . . 43--50
George G. Hall What can quantum chemistry contribute to
biology? . . . . . . . . . . . . . . . . 51--56
R. Gáspár, Jr. and
R. Gáspáar Ab initio molecular fragment
calculations with pseudopotentials . . . 57--64
K. Jankowski and
P. Malinowski and
M. Polasik Electron pair correlation energies for
ZN$^{2+}$ . . . . . . . . . . . . . . . 65--70
V. A. Kuprievich and
Z. G. Kudritskaya and
V. E. Klymenko Role of electron correlation in the
quantum-mechanical calculations of the
Coulomb interaction energy in the DNA
base pairs . . . . . . . . . . . . . . . 71--77
Z. Slanina Multimolecular clusters: Their isomerism
and effective characteristics evaluated
by quantum chemistry . . . . . . . . . . 79--86
B. Vernon Cheney and
Timothy Tolly Electronic factors affecting receptor
binding of dibenzo-p-dioxins and
dibenzofurans . . . . . . . . . . . . . 87--110
Ignacio Tinoco, Jr. Circular dichroism of large molecules 111--117
S. N. Volkov Some aspects of the DNA hypochromic
effect theory . . . . . . . . . . . . . 119--132
E. G. Petrov Mechanisms of electron transfer through
proteins . . . . . . . . . . . . . . . . 133--152
V. E. Khutorsky and
V. I. Poltev Conformational analysis of
double-helical polynucleotides . . . . . 153--157
Donald J. Nelson and
Anthony D. Theoharides and
Andra C. Nieburgs and
Richard K. Murray and
Federico Gonzalez-Fernandez and
Daeg S. Brenner Carbon-13 magnetic resonance study of
lanthanide-substituted muscle calcium
binding parvalbumins . . . . . . . . . . 159--174
Richard Lavery and
Bernard Pullman Theoretical model study of the
reactivity of benzo(a)pyrene diol
epoxide with the amino groups of the
nucleic acid bases . . . . . . . . . . . 175--188
V. I. Ivanov and
V. B. Zhurkin and
S. K. Zavriev and
Yu. P. Lysov and
L. E. Minchenkova and
E. E. Minyat and
M. D. Frank-Kamenetskii and
A. K. Schyolkina Conformational possibilities of
double-helical nucleic acids: Theory and
experiment . . . . . . . . . . . . . . . 189--201
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
H. Frischleder and
R. Lochmann Quantum-Chemical and semiclassical
calculations of intermolecular
interactions of phospholipids . . . . . 203--213
V. K. Fedyanin and
L. V. Yakushevich Energy migration in one-dimensional
structures with resonance interaction 215--219
Joyce J. Kaufman Quantum chemical and physicochemical
influences on structure--activity
relations and drug design . . . . . . . 221--241
P. \vCársky and
R. Zahradník Ab initio calculations and absolute rate
theory. Critical test for a series of
elementary gas-phase reactions . . . . . 243--256
P. Hobza and
P. \vCársky and
R. Zahradník Role of entropy in formation of van der
Waals complexes . . . . . . . . . . . . 257--260
Danuta Jeziorek and
Bronislaw \.Zurawski Geometry of ammonia molecule in the
lowest triplet state estimated
theoretically . . . . . . . . . . . . . 261--264
G. Náray-Szabó Electrostatic isopotential maps for
large biomolecules . . . . . . . . . . . 265--272
Richard Lozes and
John R. Sabin Excited electronic states of a hydrogen
bond: Bifluoride ion . . . . . . . . . . 273--275
Danuta Jeziorek and
Bronis\law \.Zurawski Ab initio calculations including
electron correlation for the minimum
energy path of the ($^1$A$_1$) CH$_2$
$+$ ($^1\Sigma$)H$_2$ $\rightarrow$
($^1$A$_1$) CH$_4$ insertion reaction 277--292
Andrzej Sawaryn and
W. Andrzej Sokalski Theoretical studies on substrate binding
to the active site of carbonic anhydrase 293--298
Henryk Chojnacki Intermolecular charge transfer in model
hydrogen-bonded systems --- biological
implications . . . . . . . . . . . . . . 299--309
David Dolphin and
Anthony W. Addison and
Max Cairns and
Robert K. Dinello and
Nicholas P. Farrell and
Brian R. James and
Donald R. Paulson and
Curtis Welborn Heme proteins and metalloporphyrins:
Redox chemistry and oxygen binding . . . 311--329
Gerald M. Maggiora Assessment of reaction center
special-pair chlorophyll models . . . . 331--352
S. G. Christov Theory of chemical reactions in
condensed media and its applications to
biological processes . . . . . . . . . . 353--366
E. L. Andronikashvili and
G. M. Mrevlishvili and
G. Sh. Japaridze and
V. M. Sokhadze Conformational properties of
biomacromolecules (proteins and nucleic
acids) at low temperatures and the
problem of interaction of biopolymers
with water molecules and ions of
dissolved salts . . . . . . . . . . . . 367--377
Hans-Jörg Hofmann and
Gustav Peinel and
Thilo Weller Theoretical conformational analysis
considering solvent effects . . . . . . 379--386
G. G. Sheina and
E. D. Radchenko and
S. A. Egupov and
Yu. P. Blagoy and
V. M. Orlov Charge transfer interactions between
nucleic acid bases and strong acceptors 387--394
Alberte Pullman and
Chrystyna Zakrzewska and
David Perahia Molecular electrostatic potential of the
B-DNA helix. I. Region of the
guanine--cytosine base pair . . . . . . 395--403
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
O. B. Ptitsyn and
A. V. Finkelstein Mechanism of protein folding . . . . . . 407--418
G. I. Likhtenstein and
A. I. Kotelnikov and
A. W. Kulikov and
L. A. Syrtsova and
V. R. Bogatyrenko and
A. I. Melnikov and
E. N. Frolov and
A. I. Berg Some peculiarities of the electronic
transfer in redox enzymes . . . . . . . 419--435
A. A. Makarov and
D. R. Monaselidze and
N. G. Esipova Intermolecular interactions of globular
proteins in the crystal state . . . . . 437--444
I. G. Kaplan Modern state of intermolecular
interaction theory . . . . . . . . . . . 445--465
Heinz Sklenar and
Joachim Jäger Molecular structure--biological activity
relationships on the basis of
quantum-chemical calculations . . . . . 467--484
L. Turi Nagy and
P. Pelikán and
M. Li\vska and
M. Haring and
M. \vCeppan and
M. Breza Molecular orbital study of molecular
nitrogen fixation . . . . . . . . . . . 485--500
M. Saute and
A. Laforgue Generalization of the second
quantization operators: Electron
attachment and detachment operators . . 501--507
Milo\vn Tichy Possible connection between
lipophilicity and steric substituent
constants . . . . . . . . . . . . . . . 509--515
B. S. Zhorov and
V. A. Govyrin Relationship between spatial structure
and pharmacological activity of a series
of $\beta$-adrenomimetics . . . . . . . 517--525
V. G. Plotnikov Regularities of the processes of
radiationless conversion in polyatomic
molecules . . . . . . . . . . . . . . . 527--541
Milo\vs Nepra\vs and
Milo\vs Titz Influence of annelation by benzene ring
on electronic absorption spectra and on
character of the singlet $\pi$--$\pi$*
transitions at polynuclear p-quinones 543--555
A. I. Onipko Theory of the excitation spectrum of
nondiagonal disordered systems . . . . . 557--571
Ralph E. Christoffersen Electronic structural properties and
photosynthesis . . . . . . . . . . . . . 573--604
R. Czermi\'nski and
B. Lesyng and
A. Pohorille Tautomerism of pyrimidine bases ---
uracil, cytosine, isocytosine:
Theoretical study with complete
optimization of geometry . . . . . . . . 605--613
Andrzej Jaworski and
Irena Ekiel Calculations of $^1$H NMR coupling
constants for conformational studies of
isomeric pentofuranosyl nucleosides . . 615--622
A. M. Kosevich and
V. L. Galkin and
M. L. Polyakov Effect of low-molecular impurity on the
melting of DNA-type macromolecules . . . 623--629
D. Demoulin and
A-M. Armbruster and
B. Pullman Quantum-mechanical study of the
interaction of glyoxal with arginine . . 631--639
A. Pullman and
D. Demoulin Model studies on the active site of
carbonic anhydrase: Ligand properties
and CO$_2$ binding . . . . . . . . . . . 641--653
G. G. Malenkov and
A. V. Gagua and
V. P. Timofeev Influence of intermolecular interactions
on the DNA conformation . . . . . . . . 655--668
B. Pullman Recent developments on the mechanism of
chemical carcinogenesis by aromatic
hydrocarbons . . . . . . . . . . . . . . 669--689
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
R. K. Mishra and
K. Bhaumik and
S. C. Mathur and
S. Mitra Excitons and Bose--Einstein condensation
in living systems . . . . . . . . . . . 691--706
E. M. Popov Quantitative approach to conformations
of proteins . . . . . . . . . . . . . . 707--737
B. S. Marinov Photoinduced electron transport across
protein-containing membranes . . . . . . 739--743
S. A. Moskalenko and
E. P. Pokatilov and
M. F. Miglei and
E. S. Kiselyova Bose condensation of phonons in
biological systems . . . . . . . . . . . 745--752
V. V. Strelko and
K. D. Lavrinenko-Ometzinskaja and
T. A. Karaseva and
L. V. Pisarzhevsky Quantum-Chemical investigation of cation
motion mechanism in modes of biological
channels with phosphate groups . . . . . 753--760
V. A. Zasukha and
S. V. Volkov Theory of electron transfer in
donor--acceptor pairs . . . . . . . . . 761--767
V. P. Almazov and
Yu. V. Morozov and
F. A. Savin and
B. S. Sukhareva Interrelations between electronic
structure and spatial geometry of
specific ligands in the functioning
active site of some
pyridoxal-p-dependent enzymes . . . . . 769--775
M. V. Volkenstein and
I. B. Golovanov and
V. M. Sobolev Electron-conformational interactions and
functioning of enzyme molecules . . . . 777--789
M. V. Volkenstein and
I. B. Golovanov and
V. M. Sobolev Interfragment interactions in peptide
molecules . . . . . . . . . . . . . . . 791--797
V. V. Shilov and
N. E. Kruglyak and
Yu. S. Lipatov Modeling of the short-range order for
polymers by the ideal peak method . . . 799--808
David S. Kliger Spectroscopic and photochemical studies
of model visual pigment chromophores . . 809--817
I. A. Bolotina and
V. O. Chekhov and
V. Yu. Lugauskas Determination of the secondary
structures of proteins by circular
dichroism spectra. Calculation of the
protein basic circular dichroism spectra
for antiparallel and parallel
$\beta$-structures and $\beta$-bends . . 819--824
F. A. Savin and
Yu. V. Morozov and
A. V. Borodavkin and
V. O. Chekhov and
E. I. Budowsky and
N. A. Simukova Electronic structure of the pyrimidine
and purine components of nucleic acids
in their ground and lower excited
singlet and triplet states . . . . . . . 825--831
V. A. Kuprievich and
O. V. Shramko Theoretical study of electronic spectra
of the DNA bases . . . . . . . . . . . . 833--837
Adolph B. Bolotin and
Victor A. Bolotin and
Victoria L. Gineityte Torsional isomerization of biologically
active bicyclic molecules . . . . . . . 839--845
E. V. Frisman and
S. V. Slonitsky and
A. N. Veselkov Influence of solvent structure on the
conformation of the native DNA molecule 847--855
A. R. Khokhlov Conditions of formation of liquid
crystals from biopolymer solutions . . . 857--862
V. I. Poltev Simulation of intermolecular and
intramolecular interactions of nucleic
acid subunits by means of atom--atom
potential functions . . . . . . . . . . 863--868
G. N. Sarkisov and
Yu. V. Agrafonov and
G. A. Martynov Solvation of nonpolar groups of
biomacromolecules . . . . . . . . . . . 869--875
V. N. Kharkyanen and
L. N. Khristoforov and
V. V. Kukhtin and
E. G. Petrov Mechanisms of charge separation in
bacterial photosynthesis . . . . . . . . 877--882
A. P. Mineyev and
Yu. A. Sharonov and
N. A. Sharonova and
V. A. Figlovsky Orbit--orbit interaction in the
NO--Fe(II) Hemoproteins studied by the
low-temperature magnetic circular
dichroism: Dynamic Jahn--Teller effect
detected by MCD . . . . . . . . . . . . 883--889
L. N. Markovsky and
O. M. Polumbrik and
A. M. Nesterenko Quantum-chemical investigation of
spatial and electronic structure of
verdazyl and its derivatives . . . . . . 891--895
E. Clementi and
G. Corongiu Interaction of water with DNA single and
double helix in the B conformation . . . 897--915
Chikayoshi Nagata and
Masahiko Kodama and
Teruyuki Kimura and
Tamié Yamaguchi Metabolic activation of chemical
carcinogens and binding of metabolites
with nucleic acid bases . . . . . . . . 917--930
N. M. Bazhin and
B. I. Yakobson and
A. I. Burshtein Estimation of some parameters of the
exchange mechanism of luminescence decay 931--935
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Ll. Espinoza and
A. Toro and
P. Fuentealba Quadrupole moments, dipole quadrupole A
and quadrupole C polarizabilities by
means of perturbation theory . . . . . . 939--954
A. Meunier and
B. Levy Difficulties in the computation of
physical observables due to a truncated
CI . . . . . . . . . . . . . . . . . . . 955--972
S. S. Crotov and
A. A. Ischenko and
L. S. Ivashkevich Thermodynamic functions for vibronic
systems . . . . . . . . . . . . . . . . 973--983
Sylvio Canuto and
Osvaldo Goscinski Continuum contribution to
polarizabilities and scaling . . . . . . 985--991
E. J. Brändas and
C. H. Obcemea Analytic perturbation theory and
localization phenomena . . . . . . . . . 993--1007
Paul G. Mezey and
Raymond Daudel and
Imre G. Csizmadia Dependence of approximate ab initio
molecular loge sizes on the quality of
basis functions . . . . . . . . . . . . 1009--1019
Luiz G. Ferreira and
Adalberto Fazzio and
Huberto Closs and
Luiz M. Brescansin Study of the muffin-tin approximation in
the multiple-scattering method . . . . . 1021--1031
Richard D. Harcourt and
Walter Roso Valence-bond studies of four-electron
three-center bonding units. II. FNO,
HNO, LiNO, LiON, and HF$_2^-$ . . . . . 1033--1049
S. K. Srivastava and
P. C. Mishra Electronic structure, spectra, and
mechanism of photodimerization of
pyrimidine bases . . . . . . . . . . . . 1051--1068
K. Ruedenberg and
L. M. Cheung and
S. T. Elbert MCSCF optimization through combined use
of natural orbitals and the
Brillouin--Levy--Berthier theorem . . . 1069--1101
L. M. Cheung and
K. R. Sundberg and
K. Ruedenberg Electronic rearrangements during
chemical reactions. II. Planar
dissociation of ethylene . . . . . . . . 1103--1139
R. Czermi\'nski and
B. Lesyng and
A. Pohorille Tautomerism of oxopyridines and
oxopyrimidines: Theoretical study with
complete optimization of geometry . . . 1141--1148
Pratibha Jolly Improved minimization for the Hylleraas
six-parameter wave function . . . . . . 1149--1150
A. B. Sannigrahi and
B. Guha Niyogi Triplet instability in semiempirical RPA
calculations of conjugated systems
containing heteroatoms . . . . . . . . . 1151--1155
Jean-Louis Calais Book Review: \booktitleCrystals as giant
molecules. Lecture notes in chemistry,
no. 9. by A. Julg. Springer-Verlag,
Berlin, 1978. 142 pp . . . . . . . . . . 1157--1157
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
M. Kibler and
E. Elbaz Diagram approach to character formulas
for finite and compact groups . . . . . 1161--1194
C. R. Sarma and
K. V. Dinesha Subduction coefficients for $<2^{N/2 -
S}, 1^{2S}> \downarrow <2^{N_1/2 -S_1},
1^{2S_1}> \otimes <2^{N_2 /2 } - S_2>,
1^{2S_2}>$ of $U(n) \downarrow U(n_1)
\otimes U(n_2)$ . . . . . . . . . . . . 1195--1207
Ajit Banerjee and
John W. Kenney III and
Jack Simons Polarization Green's function with
multiconfiguration self-consistent-field
reference states . . . . . . . . . . . . 1209--1237
G. C. Shukla and
S. I. Easa Dispersion interaction between helium
pair from hydrodynamic analogy to
quantum mechanics . . . . . . . . . . . 1239--1247
W. van Dijk and
M. Razavy Collinear collision of an atom with a
homonuclear diatomic molecule . . . . . 1249--1263
John Avery Transferable Integrals in a Deformation
Density Approach to Crystal Orbital
Calculations. I . . . . . . . . . . . . 1265--1277
John Avery and
Erik Berg Transferable Integrals in a Deformation
Density Approach to Crystal Orbital
Calculations. II . . . . . . . . . . . . 1279--1299
Marcy E. Rosenkrantz and
Daniel D. Konowalow Composition of the partial wave
expansion as a parameter in the
MSX$\alpha$ scheme . . . . . . . . . . . 1301--1305
P. E. S. Wormer and
J. Paldus Configuration interaction matrix
elements. I. Algebraic approach to the
relationship between unitary group
generators and permutations . . . . . . 1307--1319
J. Paldus and
P. E. S. Wormer Configuration interaction matrix
elements. II. Graphical approach to the
relationship between unitary group
generators and permutations . . . . . . 1321--1335
Biswajit Basu and
R. D. Tiwari and
Arun K. Dey Free-electron molecular-orbital
treatment of chalcone group of dyes . . 1337--1346
J. P. Flament and
H. P. Gervais Equations-of-motion method: Calculation
of the k lowest or highest solutions . . 1347--1356
Kazuyoshi Sakamoto and
Toshitaka Terasaka Effective utilization of off-diagonal
hypervirial relations considering
diagonal hypervirial relation: Harmonic
oscillator case . . . . . . . . . . . . 1357--1368
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmii
Bernard Pullman Reminiscences . . . . . . . . . . . . . 33--45
Anonymous Masthead . . . . . . . . . . . . . . . . 33--45
Peter Politzer and
Kenneth C. Daiker and
Vernon M. Estes The role of hydrogen bonding in some
diol epoxides . . . . . . . . . . . . . 47--53
Milan Randi\'c and
Charles L. Wilkins Graph theoretical study of structural
similarity in benzomorphans . . . . . . 55--71
Louise Karle Hanson Axial ligand effects on iron and
manganese porphyrins: Extended Hückel
calculations of cyt P450 analogs and of
O$_2$ binding to iron and manganese . . 73--87
Mirna Estrada and
Guillermo Del Conde Electron affinities of glyoxal,
methylglyoxal, and vitamin C: Some
aspects of the interaction between
vitamin C and a protein model . . . . . 89--92
Marie-Madeleine Rohmer and
Gilda H. Loew Electronic structure and properties of
model oxy and carboxy ferrous cytochrome
P450: Comparison of semiempirical and
ab-initio calculations . . . . . . . . . 93--104
Donald D. Shillady and
Sheryl Baldwin-Boisclair Dipole-optimized Gaussian orbitals for
rapid computation of electrostatic
molecular potential contour maps . . . . 105--114
M. Sundaralingam and
E. Westhof The ``rigid'' nucleotide concept in
perspective . . . . . . . . . . . . . . 115--130
M. M. Dhingra and
Ramaswamy H. Sarma Transmission, evolution, and helix
handedness of nucleic acid conformation 131--152
Vithal M. Kulkarni and
N. Vasanthkumar and
Anil Saran and
Girjesh Govil Conformational structure of propranolol:
A $\beta$-adrenergic blocking drug
studied by NMR and PCILO methods . . . . 153--170
W. Grant Cooper Proton transitions in hydrogen bonds of
DNA: A first-order perturbation model 171--188
A. Les and
I. Ortega Blake Magnesium and calcium cation-ligand
interactions within the pseudopotential
approach. I. Cation-water interaction 189--201
R. H. Davies and
D. A. Smith and
D. J. McNeillie and
T. R. Morris Identification of biologically active
conformations in flexible drug molecules 203--221
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 benzo(a)pyrene and its
metabolites . . . . . . . . . . . . . . 223--257
Gilda Loew and
B. S. Sudhindra and
S. Burt and
G. R. Pack and
R. Macelroy Aromatic amine carcinogenesis:
Activation and interaction with nucleic
acid bases . . . . . . . . . . . . . . . 259--281
Robert M. Syren and
Charles R. Windsor and
Sidney W. Fox Inhibition of glyoxalase I by thermal
copolyamino acids . . . . . . . . . . . 283--288
D. W. Urry and
A. Spisni and
M. A. Khaled and
M. M. Long and
L. Masotti Transmembrane channels and their
characterization in phospholipid
structures . . . . . . . . . . . . . . . 289--303
Gregory D. Berger and
Paul G. Seybold Substituent effects in chemical
carcinogenesis: Chrysene and its methyl
derivatives . . . . . . . . . . . . . . 305--311
G. L. Findley and
S. P. McGlynn A generalized genetic code . . . . . . . 313--327
A. T. Fromhold Difference equation solutions for
hopping transport of ions through
membranes . . . . . . . . . . . . . . . 329--342
C. Mahalingam Venkatachalam and
Dan W. Urry Conformational energetics of
$\beta$-helical transmembrane channels
and voltage-dependent conductance of
poly-(Ala-Ala-GIy) . . . . . . . . . . . 343--351
D. Perahia and
A. Pullman and
B. Pullman Molecular electrostatic potential of the
B-DNA helix. V. Poly(dG$\cdot$dC) and
poly(dA$\cdot$dT) . . . . . . . . . . . 353--363
D. Cabrol and
H. Broch and
D. Vasilescu Quantum mechanical study of
(Gly-Pro-Pro) repetitive unit in
relation to collagen structure . . . . . 365--375
E. L. Mehler Ab-initio calculations on protein
secondary structure: Preliminary studies
of hydrogen bonding in the $\alpha$
helix and the $3_{10}$ helix . . . . . . 377--379
George R. Pack and
Gilda H. Loew Semiempirical studies of the mechanism
of models for the N-hydroxylation of
amines by cytochrome P450 . . . . . . . 381--390
Józef S. Kwiatkowski and
Bogdan Lesyng Modified $\pi$--SCF MO CI calculations
for anionic forms of pyrimidinic nucleic
acid bases . . . . . . . . . . . . . . . 391--408
J. Langlet and
P. Claverie and
B. Pullman and
D. Piazzola Studies of solvent effects. IV. Study of
hydration of the dimethyl phosphate
anion (DMP$^-$) and of the solvent
effect upon its conformation . . . . . . 409--437
P. R. Andrews and
G. P. Jones Conformational analysis of convulsant
and anticonvulsant barbiturates . . . . 439--452
Glenn Butt and
Roderich Walter and
V. Renugopalakrishnan and
M. E. Druyan Conformational energy calculations on
the CNS-active peptide
Pro-Leu-Gly-NH$_2$ . . . . . . . . . . . 453--458
Richard Lavery and
Marçal De Oliveira and
Bernard Pullman A preliminary theoretical study of the
acid catalyzed hydration of glyoxal,
methylglyoxal, and other simple
aldehydes . . . . . . . . . . . . . . . 459--466
Richard Lavery and
Bernard Pullman A theoretical model study of the
mechanism of action of the enzyme
glyoxylase I . . . . . . . . . . . . . . 467--474
Theresa Julia Zielinski and
Masayuki Shibata and
Robert Rein Ab-initio STO-3G energy of tautomerism
for uracil . . . . . . . . . . . . . . . 475--480
Robert Rein and
Thomas Kieber-Emmons Theory of ionic effects on
intermolecular interactions in polyions:
Application to ethidium binding to DNA 481--489
F. Ribas Prado and
C. Giessner-Prettre and
B. Pullman Ab initio quantum-mechanical
calculations of the variation of the
magnetic shielding constant of hydrogen
and carbon 13 nuclei of the
dimethylphosphate anion as a function of
molecular conformation: A model study
for nucleic acid constituents . . . . . 491--501
Joyce J. Kaufman Spin, symmetry, and orbital filling
restrictions indicate the necessity for
ab-initio configuration interaction
calculations in several fundamental
chemical carcinogenesis problems . . . . 503--510
J. Avery Transferable Integrals in a Deformation
Density Approach to Crystal Orbital
Calculations. III . . . . . . . . . . . 403--412
E. Bright Wilson Einstein and quantum mechanics . . . . . 1--4
E. Bright Wilson On the definition of molecular structure
in quantum mechanics . . . . . . . . . . 5--14
Neil S. Ostlund Chemistry, computers, and
microelectronics: Present and future
prospects . . . . . . . . . . . . . . . 15--38
Poul W. Thulstrup and
Jan Linderberg Bounds to Coulomb Interaction Integrals 39--50
Keith Mcdowell The incomplete basis set problem. III.
Virtual orbitals and the CIBS expansion
of Hartree--Fock energies . . . . . . . 51--58
R. D. Poshusta Singer polymals. II. Tempering methods 59--66
J. D. Talman and
P. S. Ganas and
A. E. S. Green Comparative studies of atomic
independent-particle potentials . . . . 67--76
Germund Höjer Two-parameter exponential-type basis
functions for atomic calculations. II 77--80
I. Adawi Perturbation expansion of the
single-particle density matrix . . . . . 81--92
Clemens C. J. Roothaan and
John Detrich and
Darrel G. Hopper An improved MCSCF method . . . . . . . . 93--101
Darwin W. Smith and
Salem Jagannathan and
George S. Handler Density functional theory of atomic
structure. I. Exchange and correlation
potentials for two-electron atoms . . . 103--110
George S. Handler and
Darwin W. Smith Density functional theory of quantum
mechanical systems. II. Accurate
potential and energy functionals and
their representations . . . . . . . . . 111--114
P. Csavinszky Approximate variational solution of the
Thomas--Fermi--Amaldi equation for
singly charged negative ions . . . . . . 115--120
Everett G. Larson The role of symmetry in representing
reduced density operators and reduced
transition density operators: General
formulation with specific application to
atomic systems . . . . . . . . . . . . . 121--140
M. Costas and
A. Garritz The MS potential from a set of
overlapping densities . . . . . . . . . 141--162
J. W. Mintmire LCAO methods in the X$\alpha$ formalism:
A comparison of results for the F$_2$
molecule . . . . . . . . . . . . . . . . 163--168
Hafez Kobeissi and
Mounzer Dagher Analytic expression of the
rotation-vibration eigenfunction of any
electronic potential of a diatomic
molecule . . . . . . . . . . . . . . . . 169--174
Aldwyn H. Tang Kai and
Leon L. Combs A MS--X$\alpha$--MT study of cyclobutane 175--182
J. R. Buchler and
J. Perdang De vibrantibus systematibus lente
autonomiterque evolventibus. (Latin) [] 183--187
J. Harris The role of occupation numbers in HKS
theory . . . . . . . . . . . . . . . . . 189--193
Michael B. Hall Generalized molecular orbital theory:
Ground state and ionization potentials
of water and dinitrogen . . . . . . . . 195--203
Y. J. I'haya and
Tetsuo Morikawa and
Junji Nakano Theoretical prediction of g tensors and
hyperfine coupling tensors of triplet
molecules . . . . . . . . . . . . . . . 205--214
Paul A. Westhaus Effective Hamiltonians and the
quasidegeneracy problem: Calculations on
ethylene . . . . . . . . . . . . . . . . 215--223
J. A. Pople and
R. Krishnan and
H. B. Schlegel and
J. S. Binkley Derivative studies in Hartree--Fock and
Mòller--Plesset theories . . . . . . . . 225--241
N. Gresh and
P. Claverie and
A. Pullman Intermolecular interactions:
Reproduction of the results of ab initio
supermolecule computations by an
additive procedure . . . . . . . . . . . 243--253
P. C. Hariharan and
Herbert E. Popkie and
Joyce J. Kaufman Nonempirical ab initio MODPOT, VRDDO,
and MODPOT/VRDDO calculations. X. The
attack of the simplest ultimate
carcinogen, CH$_3^+$, on guanine by a
MERGE technique and a possible
fundamental difference between
methylating versus ethylating ultimate
carcinogens . . . . . . . . . . . . . . 255--265
C. B. Duke Electronic structure of large molecules:
CNDO/S3 model . . . . . . . . . . . . . 267--281
J. M. André and
L. A. Burke and
J. Delhalle and
G. Nicolas and
P. H. Durand A nonempirical model potential technique
for calculations of band structures of
polymers . . . . . . . . . . . . . . . . 283--291
D. J. Klein Long-range order for spin pairing in
valence bond theory . . . . . . . . . . 293--303
F. A. Matsen The unitary-group formulation of
coupled-cluster many-electron theory . . 305--309
C. J. Nelin The unitary-group formulation of the
open-shell random-phase approximation 311--320
L. Salem The mechanism of the chemical reaction,
with recent developments pertaining to
heterogeneous catalysis . . . . . . . . 321--330
William H. Fink and
Aldona M. Butkus and
Jesus P. Lopez A novel ab initio approach to problems
of electronic structure calculations of
the gas-solid interface . . . . . . . . 331--347
A. Fazzio and
M. J. Caldas and
J. R. Leite Point defects in covalent
semiconductors: A molecular cluster
model . . . . . . . . . . . . . . . . . 349--361
S. P. Singhal and
J. Callaway Point defects in aluminum: Single
vacancy . . . . . . . . . . . . . . . . 363--366
J. T. H. M. De Hosson and
W. Van Der Lugt The Knight shift in liquid binary
alloys: An application of quantum
chemistry in liquid- and solid-state
physics . . . . . . . . . . . . . . . . 367--375
José Luis Gázquez and
Elba Ortíz and
Jaime Keller Electron gas model for inhomogeneous
systems . . . . . . . . . . . . . . . . 377--385
Jean-Louis Calais Direct and indirect solutions of gap
equations . . . . . . . . . . . . . . . 387--393
José R. Leite and
Armando C. Ferraz and
L. G. Ferreira Variational cellular method in molecular
and crystal electronic structure
calculations . . . . . . . . . . . . . . 395--402
John Avery Transferable integrals in a deformation
density approach to crystal orbital
calculations. III . . . . . . . . . . . 403--412
Gregory H. Wannier Energy spectrum for Bloch electrons in a
magnetic field . . . . . . . . . . . . . 413--421
B. H. Brandow Ground state and elementary excitations
of a model valence-fluctuation system 423--444
A. J. Freeman and
C. S. Wang and
T. Jarlborg and
M. Weinert and
F. Wagner and
C. W. Chu Electronic structure of CuCl . . . . . . 445--451
A. B. Kunz and
R. S. Weidman and
T. C. Collins Electronic and transport properties of
CuCl . . . . . . . . . . . . . . . . . . 453--465
Bernd T. Matthias Superconductivity, $p$-state pairing,
and magnetism . . . . . . . . . . . . . 467--469
John D. Goddard and
Nicholas C. Handy and
Henry F. Schaefer III Generalization of the direct
configuration interaction method to the
Hartree--Fock interacting space for
doublets, quartets, and open-shell
singlets . . . . . . . . . . . . . . . . 471--471
Anonymous Subsymposium on electron scattering,
molecular collisions, and their
computational methods . . . . . . . . . 473--473
Ole Halkjaer and
Jan Linderberg Potential Curves and Non-Adiabatic
Coupling Matrix Elements for the
O$^+$--Ne system . . . . . . . . . . . . 475--484
Yngve Öhrn and
Jan Linderberg Linda and Ole Halkjaer . . . . . . . . . 485--485
Joel M. Bowman Sudden approximation theory of
vibrational excitation . . . . . . . . . 487--500
M. R. Flannery Atomic and molecular collision processes
in rare-gas-halide lasers and rare-gas
excimer lasers . . . . . . . . . . . . . 501--529
Steven L. Guberman Potential curves for dissociative
recombination of O$^+_2$ . . . . . . . . 531--540
Paul L. Devries and
Kai-Shue Lam and
Thomas F. George Molecular collisions in a laser field:
Basis set selection and the
rotating-wave approximation . . . . . . 541--551
E. Nòrby Svendsen Calculation of Raman intensities . . . . 553--557
Michael J. Redmon Recent results from three-dimensional
quantum reactive scattering theory . . . 559--568
Lawrence R. Relyea and
David A. Micha Multichannel treatment of Penning
ionization in He* $(1s 2s, ^3S)$ $+$ Ar
with discretization of the electronic
continuum . . . . . . . . . . . . . . . 569--577
F. A. Gianturco and
U. T. Lamanna and
S. Salvini Electron--molecule scattering at low and
intermediate energies: A
Glauber--eikonal approximation for
simple targets . . . . . . . . . . . . . 579--600
Donald G. Truhlar and
Kunizo Onda and
Robert A. Eades and
David A. Dixon Effective potential approach to
electron--molecule scattering theory . . 601--632
Ronald J. W. Henry Low-energy-electron--diatomic molecule
scattering . . . . . . . . . . . . . . . 633--644
P. W. Langhoff and
A. Gerwer and
C. Asaro and
B. V. Mckoy Photoionization in molecular oxygen . . 645--657
Göran Wendin Collective effects, relaxation, and
localization of hole levels in atoms,
molecules, solids, and adsorbates . . . 659--670
G. Theodorakopoulos and
C. A. Nicolaides and
D. R. Beck One-electron binding and Auger energies
of sulfur in atomic and molecular states 671--681
W. D. Barfield Partial photoionization cross sections
and radiative recombination rate
coefficients for Li-like ions. II . . . 683--693
John C. Englund and
William C. Schieve and
Robert F. Gragg A stochastic master equation description
of laserlike systems . . . . . . . . . . 695--704
R. L. Coldwell A direct Monte Carlo evaluation of the
derivative of the Born--Oppenheimer
potential between two ions in liquid
sodium . . . . . . . . . . . . . . . . . 705--717
Anonymous Masthead . . . . . . . . . . . . . . . . fmi--fmi