International 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