Table Of ContentInternational Journal of
Quantum Chemistry
Contents for Volume 58, 1996
issue No. 1, 1996
Editorial
Theoretical and Computational Developments
Generalized Rabi Oscillations in a Three-Level Metastable System
Under Periodic and Quasiperiodic Perturbations
S. Adhikari, D. N. Nath, and S. P. Bhattacharyya
Monotonicity Properties of the Atomic Charge Density Function
J. C. Angulo, R. J. Yafiez, J. S. Dehesa, and E. Romera
Properties, Dynamics, and Electronic Structure
of Atoms and Molecules
Vibrational-Rotational Levels and Franck-Condon Factors
of Diatomic Molecules via Morse Potentials in a Box
E. Ley-Koo, S. Mateos-Cortés, and G. Villa-Torres
Symmetry Breaking and Electron Correlation in 02, O2, and O3:
A Comparison of Coupled Cluster and Quadratic Configuration
Interaction Approaches
C. A. Chandrasekher, K. S. Griffith, and G. |. Gellene
A Study of Nitrogen Oxides by Using Density Functional Theory
and Their Comparison with Ab Initio and Experimental Data
Methanediol Decomposition Mechanisms: A Study Considering
Various Ab Initio Approaches
S. B6hm, D. Antipova, and J. Kuthan
Nonperfect Synchronization of the Bond-Forming and
Bond-Rupturing Processes in the Reaction H + Hz H2 +H
A. K. Chandra and V. Sreedhara Rao
Quantum Mechanical Models for Organometallic Reactivity
A. L. Tchougréeff
Molecular Structure, Dynamics, and Function of
Biological Systems
Proposition for the Acylation Mechanism of Serine Proteases:
A One-Step Process?
G. Dive, D. Dehareng, and D. Peeters
An Ab Initio Study of the Dioxygen Binding Site of Hemocyanin:
A Comparison Between CASSCF, CASPT2, and DFT Approaches
F. Bernardi, A. Bottoni, R. Casadio, P. Fariselli, and
issue No. 2, 1996
Special Issue on Electronic Structure Methods for Truly Large
Systems: Moving the Frontiers in Quantum Chemistry
Guest Editor: Kari Jug
(Part I of 11)
Preface
Theoretical and Computational Developments
Accurate Density Functional Calculations on Large Systems
B. |. Dunlap
Application of Localized Molecular Orbitals to the Solution of
Semiempirical Self-Consistent Field Equations
J. J. P. Stewart
On the Use of Common Effective Core Potentials in Density
Functional Calculations. |. Test Calculations on Transition-Metal
Carbonyls
C. Van Wiillen
Hybrid Classical Quantum Force Field for Modeling Very Large
Molecules
G. Monard, M. Loos, V. Théry, K. Baka, and J.-L. Rivail
Ground-State Multiplicities and d-d Excitations of Transition-Metal
Complexes by Effective Hamiltonian Method
A. V. Soudackov, A. L. Tchougréeff, and I. A. Misurkin
On Some Ways of Modifying Semiempirical Quantum Chemical
Methods
G. M. Zhidomirov, N. U. Zhanpeisoy, |. L. Zilberberg, and
I. V. Yudanov
Calculations of Molecules, Clusters, and Solids with a Simplified
LCAO-DFT-LDA Scheme
G. Seifert, D. Porezag, and Th. Frauenheim
Properties, Dynamics, and Electronic Structure of
Atoms and Molecules
Nonempirical Wave Functions for Very Large Molecules.
|. The PRDDO/M Method
A. Derecskei-Kovacs and D. S. Marynick
Relativity and the Chemistry of UFg: A Molecular Dirac-Hartree-
Fock-Cl Study
W. A. De Jong and W. C. Nieuwpoort
Announcement
Diskette Submission Instructions .
Issue No. 3, 1996
Special Issue on Electronic Structure Methods for Truly Large
Systems: Moving the Frontiers in Quantum Chemistry
Guest Editor: Kari Jug
(Part Il of 11)
Properties, Dynamics, and Electronic Structure of
Atoms and Molecules
Comments on the Topic “Computation of Large Molecules”
L. Pisani, L. De Windt, and E. Clementi
Size and Shape Dependence of the Electrostatic Potential in
Cluster Models of the MgO (100) Surface
A. M. Ferrari and G. Pacchioni
Mixed Quantum-Classical Calculations on the Water Molecule
in Liquid Phase: Influence of a Polarizable Environment on
Electronic Properties
G. Jansen, F. Colonna, and J. G. Angyan
Standard and Direct Methods in Ab Initio Hartree-Fock Calculations:
Application to Polyoxometallates, Organometallic Clusters,
and Polypeptides
J. Devemy, M.-M. Rohmer, M. Bernard, and R. Ernenwein.
Properties, Dynamics, and Electronic Structure
of Condensed Systems and Clusters
Extension of Semiempirical Methods to Simulation of Surfaces
Electronic and Geometrical Structure of Bulk Rutile Studied with
Hartree-Fock and Density Functional Methods
P. Reinhardt, B. A. He&, and M. Causa
Finite and Extended Systems
J.-L. Calais
List of Participants
Erratum
Nonlinear Sequence Transformations: A Computational Tool
for Quantum Mechanical and Quantum Chemical Calculations
E. J. Weniger
Diskette Submission Instructions .
issue No. 4, 1996
Theoretical and Computational Developments
Information Entropy as a Measure of the Quality of an Approximate
Electronic Wave Function
A. Nagy and R. G. Parr
Size Consistency of an Algebraic Propagator Approach
J. Schirmer and F. Mertins
Covergence Studies in the Theory of Effective Hamiltonians
P. Durand and I. Paidarova
Properties, Dynamics, and Electronic Structure of
Atoms and Molecules
A Valence Bond Study of the Oxygen Molecule
C. P. Byrman and J. H. van Lenthe
The Use of Ab Initio Quantum Molecular Self-Similarity Measures
to Analyze Electronic Charge Density Distributions
M. Sola, J. Mestres, J. Oliva, M. Duran, and R. Carb6é
Geometry Optimization and Conformational Analysis Through
Generalized Simulated Annealing
K. C. Mundim and C. Tsallis
Electronic Structure of Al, P, S, and Cl Impurities in Silicon
M. Thiagarajan, K. lyakutti, E. Palaniyandi, and
M. Mahendran
C3H,: Theoretical Study of Structures and Stabilities of Isomers
R. Kakkar and B. S. Padhi
Symmetry Properties of Inversion-Bending Hamiltonian of
Dimethyl-Amine
M. L. Senent
Quadratic Hyperpolarizabilities of Nitro-Substituted Pseudo-Linear
Dye Molecules with Ethylenic and Azo Bridges
Y. Shuto
Properties, Dynamics, and Electronic Structure of
Condensed Systems and Clusters
A Quantum-Mechanical Calculation of the Dynamic Structure Factors
of Magnesium Difluoride
P. Azavant, A. Lichanot, M. Rerat, and C. Pisani
Diskette Submission Instructions .
issue No. 5, 1996
Theoretical and Computational Developments
Supersymmetric Treatment of a Particle Subjected to a
Ring-Shaped Potential
G. G. Blado
Resonant Branch Cuts in a Generalized Friedrichs Model
G. E. Rudin and M. Gadella
Properties, Dynamics, and Electronic Structure of
Atoms and Molecules
The Application of the Density Matrix Method for the Investigation
of the trans-Effect of Heteroatom in o-Electron Systems
D. Satkovskiené and V. Gineityté
Theoretical Study of the External Electric Field Effect on the
HeH2(2'A’) Metastable State
Y¥. G. Khait and A. S. Averyanov
Simple Empirical Formulas and Good Quality Estimations for
Electron Correlation Energies of Molecules and Molecular
Clusters: First-Row Atom Molecules
K. RoSciszewski
Properties, Dynamics, and Electronic Structure of
Condensed Systems and Clusters
Effect of Nonadiabaticity on the Fermi-Edge Photoemission and
Tunneling Spectra of Superconductors
P. Banacky, M. Svréek, and V. Szécs
Three-Dimensional Crystal Orbital Calculations on Mononucleotide
Crystallohydrates. |. Sodium Mononucleotide Crystallohydrates
E. B. Starikov
Conductivity in Polyacetylene. II. Ab Initio and Tight-Binding
Calculations of Soliton Structure and Reorganization Energy in
Ordered and Disordered Structures
S. Larsson and L. Rodriguez-Monge
Book Reviews
The Picture Book of Quantum Mechanics, 2nd ed. By Siegmund Brandt
and Hans Dieter Dahmen
H. Carlsen
More than One Mystery: Explorations in Quantum Interference.
By M. P. Silverman
E. Sjéqvist
Diskette Submission Instructions .
issue No. 6, 1996
Special Issue: Proceedings of the Symposium on
The Chemical Bond, in Honor of Jens Peder Dahi
Guest Editor: John Avery
Foreword
Overture
C. J. Ballhausen
Theoretical and Computational Developments
Wavelets—Something for Quantum Chemistry?
J.-L. Calais
Some Comments on the Properties of Unitary Transformations on
Linear Spaces Having an Indefinite Metric and the Connection
with the Theory of Spin
P.-O. Léwdin
Dissipative and Fluctuation Phenomena in Quantum Mechanics
with Applications
R. F. O'Connell
Bond Making and Bond Breaking in Molecular Dynamics
Y. Ohrn, J. Oreiro, and E. Deumens
New Approaches to a Classical Theory of Unimolecular
Reaction Rate
S. A. Rice and M. Zhao
A Graphical Approach to Permutation Group Representations
for Many-Electron Systems
C. R. Sarma, M. A. H. Ahsan, and S. Rettrup
The Development of the Idea of a Chemical Bond
B. T. Sutcliffe
Properties, Dynamics, and Electronic Structure of
Atoms and Molecules
Many-Dimensional Potential Surfaces: What They Imply and
How to Think About Them
Electronic Structure and Metal-Metal Interaction in Edge- and
Face-Sharing Bioctahedral Compounds of Molybdenum
F. A. Cotton and X. Feng
A Density Functional Study of the Electronic Spectrum of Permanganate
R. M. Dickson and T. Ziegler
The Maximum Entropy Method and Relaxation for Multiple
Collisions Involving Highly Charged lons
O. Goscinski and L. Hagg
Bond Alternation in Ring-Shaped Molecules: The Stability of
the Peierls Instability
E. H. Lieb and B. Nachtergaele
Evaluation of Strain in Heterosiliranes: Systematics, Surprises,
and Problems
J. F. Liebman and P. N. Skancke
Properties, Dynamics, and Electronic Structure of
Condensed Systems and Clusters
Transfer Matrices, Band Structures, and Localized Orbitals in
Quasi-One-Dimensional Systems
M. Springborg
Volume Title Page
Author Index