# Advances in Quantum Chemistry, Volume 28

## 1st Edition

### Recent Advances in Computational Quantum Chemistry

**Serial Editors:**John Sabin Michael Zerner

**Serial Volume Editors:**Jacek Karwowski Mati Karelson

**Editor-in-Chiefs:**Per-Olov Lowdin

**Hardcover ISBN:**9780120348282

**eBook ISBN:**9780080582535

**Imprint:**Academic Press

**Published Date:**25th February 1997

**Page Count:**370

**View all volumes in this series:**Advances in Quantum Chemistry

## Table of Contents

*J. Kobus,* Diatomic Molecules: Exact Solutions of HF Equations. *X. Li and J. Paldus,* Perturbation Theory for Low-Spin Open-Shell States. *C. Valdemoro, L.M. Tel, and E. Perez-Romero,* The Contracted Schrudinger Equation: Some Results *S. Wilson,* Distributed Gaussian Basis Sets: Some Recent Results and Prospects. *B.T. Sutcliffe and D. Moncrieff,* The Nuclear Motion Problem in Molecular Physics. *F. Muller-Plathe,* Combining Quantum Chemistry and Molecular Simulation. *S. Canuto and K. Coutinho,* Solvent Effects from a Sequential Monte Carlo-Quantum Mechanical Approach. *J.R. Sabin,* Energy Deposition of Swift Alphas in Neon: An Electron Nuclear Dynamics Study. *R. Moszynski, T.G.A. Heijmen,P.E.S. Wormer and A. van der Avoird,* Theoretical Modeling of Spectra and Collisional Processes of Weakly Interacting Complexes. *M. Karelson,* Quantum Chemistry in Condensed Disordered Media. *D. Bielsinska-Waz and J. Karwowski,* Determining Shapes of the Molecular Electronic Bands from the Intensity Distribution Moments. *T. Korona, R. Mosynski and D. Jeziorski,* Convergence Properties of the Symmetry-Adapted Perturbation Theory for the Interaction of Helium Atoms and a Hydrogen Moleculewith a Helium Atom. *M. Klobukowski, G.H.F. Diercksen and J.M. Garcia de la Vega,* Electron Affinity of SF - 6. *C Lavin and I. Martin,* The Oxonium Rydberg Radical: Electronic Transitions. *B. Batandjieva, I. Miadokova, I. Cernuak,* An abInitio Study of Four-Membered Rings. Boranes HBXYYBH; (X, Y = C, N, O). *SiN - 2* and SiN - 4 *R. Janoschek,* Molecules: An ab Initio Study of Molecules and Electronic Structure, Stability, and Ir Activity P.W. Fowler, S.A. Peebles and A.C. Logan, A Sternheimer-like Response Property of the Bromine Molecule: Electric Field Dependence of the Br Field Gradient. *M. Barysz and M. Urban,* Molecular Properties of Boron-Coinage Metal Dimers:BCu, BAg, BAu(V)1. *E. Kochanski, R. Kelterbaum,S. Klein, M.M. Rohmer, and A. Rahmouni,* Decades of Theoretical Work on Protonated Hydrates. *O.N. Ventura, M. Kieninger and K. Irving,* Density Functional Theory:A Useful Tool for the Study of Free Radicals. *B.G. Wybourne,* Guesses-Hunches-Formulae-Discoveries. *F.J. Smith, M. Sullivan, J. Collis, and S. Loughlin,* Applying Artificial Intelligence in Physical Chemistry. *W. Duch,* Artifical Intelligence Support for Computational Chemistry. *P.L. Kilpatrick and N.S. Scott,* The Role of Rigorously Specified Abstract Data Types in the Construction of Knowledge-Based Quantum Chemistry Software. Subject Index.

## Description

*J. Kobus,* Diatomic Molecules: Exact Solutions of HF Equations. *X. Li and J. Paldus,* Perturbation Theory for Low-Spin Open-Shell States. *C. Valdemoro, L.M. Tel, and E. Perez-Romero,* The Contracted Schrudinger Equation: Some Results *S. Wilson,* Distributed Gaussian Basis Sets: Some Recent Results and Prospects. *B.T. Sutcliffe and D. Moncrieff,* The Nuclear Motion Problem in Molecular Physics. *F. Muller-Plathe,* Combining Quantum Chemistry and Molecular Simulation. *S. Canuto and K. Coutinho,* Solvent Effects from a Sequential Monte Carlo-Quantum Mechanical Approach. *J.R. Sabin,* Energy Deposition of Swift Alphas in Neon: An Electron Nuclear Dynamics Study. *R. Moszynski, T.G.A. Heijmen,P.E.S. Wormer and A. van der Avoird,* Theoretical Modeling of Spectra and Collisional Processes of Weakly Interacting Complexes. *M. Karelson,* Quantum Chemistry in Condensed Disordered Media. *D. Bielsinska-Waz and J. Karwowski,* Determining Shapes of the Molecular Electronic Bands from the Intensity Distribution Moments. *T. Korona, R. Mosynski and D. Jeziorski,* Convergence Properties of the Symmetry-Adapted Perturbation Theory for the Interaction of Helium Atoms and a Hydrogen Moleculewith a Helium Atom. *M. Klobukowski, G.H.F. Diercksen and J.M. Garcia de la Vega,* Electron Affinity of SF - 6. *C Lavin and I. Martin,* The Oxonium Rydberg Radical: Electronic Transitions. *B. Batandjieva, I. Miadokova, I. Cernuak,* An abInitio Study of Four-Membered Rings. Boranes HBXYYBH; (X, Y = C, N, O). *SiN - 2* and SiN - 4 *R. Janoschek,* Molecules: An ab Initio Study of Molecules and Electronic Structure, Stability, and Ir Activity P.W. Fowler, S.A. Peebles and A.C. Logan, A Sternheimer-like Response Property of the Bromine Molecule: Electric Field Dependence of the Br Field Gradient. *M. Barysz and M. Urban,* Molecular Properties of Boron-Coinage Metal Dimers:BCu, BAg, BAu(V)1. *E. Kochanski, R. Kelterbaum,S. Klein, M.M. Rohmer, and A. Rahmouni,* Decades of Theoretical Work on Protonated Hydrates. *O.N. Ventura, M. Kieninger and K. Irving,* Density Functional Theory:A Useful Tool for the Study of Free Radicals. *B.G. Wybourne,* Guesses-Hunches-Formulae-Discoveries. *F.J. Smith, M. Sullivan, J. Collis, and S. Loughlin,* Applying Artificial Intelligence in Physical Chemistry. *W. Duch,* Artifical Intelligence Support for Computational Chemistry. *P.L. Kilpatrick and N.S. Scott,* The Role of Rigorously Specified Abstract Data Types in the Construction of Knowledge-Based Quantum Chemistry Software. Subject Index.

## Readership

Researchers in quantum chemistry, mathematics, biology, and physics. Universities and industrial research and development groups working on biological molecules and new materials (e.g. semiconductor chips, polymers, and alloys). Companies such as Intel, IBM, Bell Labs, and Genentech.

## Details

- No. of pages:
- 370

- Language:
- English

- Copyright:
- © Academic Press 1997

- Published:
- 25th February 1997

- Imprint:
- Academic Press

- eBook ISBN:
- 9780080582535

- Hardcover ISBN:
- 9780120348282

## Reviews

@qu:"Quantum chemistry has emerged as a subject in its own right. The appearance of a review publication which surveys recent achievements in the field is therefore very appropriate and, when it has the quality of this volume, is mostwelcome." @source:--PROCEEDINGS OF THE PHYSICAL SOCIETY @qu:"The juxtaposition of the oldest of quantum chemical studies, atomic structure, and one of the newest, quantum biology, highlights the importance of quantum theory in modern chemistry. Thus, having first opened the book in search of a particular article,the reader is stimulated to delve into fields of which he has but a superficial knowledge. In this way the book can be instrumental in broadening the interests and background of those who turn to it." @source:--THE ROYAL INSTITUTE OF CHEMISTRY

## About the Serial Editors

### John Sabin Serial Editor

John R. Sabin is Professor of Physics and Chemistry Emeritus at the University of Florida, and Adjungeret Professor at the University of Southern Denmark. He received the AB degree from Williams College in 1962 and the PhD from the University of New Hampshire in 1966. Thereafter he was a postdoctoral student at Uppsala University and at Northwestern University. He was Assistant Professor at the University of Missouri for three years (1968-1971) and then came to the University of Florida where he has been since.

Sabin’s research interest is in the theoretical description of the interaction of fast charged baryon projectiles with atomic and molecular targets, both as neutrals and ions. In this work, he uses molecular quantum mechanics to describe such interactions. In particular, he is interested in the mechanism of absorption of the projectile’s mechanical energy by the target, where it is mostly converted to electronic energy, which is measured by the target’s mean excitation energy. He has written some 250 articles in this and related fields.

Sabin is editor of Advances in Quantum Chemistry and has been editor of the International Journal of Quantum Chemistry. He has edited some 90 volumes and proceedings.

### Affiliations and Expertise

Quantum Theory Project, University of Florida, Gainesville, FL, USA

### Michael Zerner Serial Editor

### Affiliations and Expertise

Quantum Theory Project, University of Florida, Gainesville, U.S.A.

## About the Serial Volume Editors

### Jacek Karwowski Serial Volume Editor

### Affiliations and Expertise

Dept. of Physics, Nicholas Copernicus University

### Mati Karelson Serial Volume Editor

### Affiliations and Expertise

Dept. of Chemistry, University of Tartu

## About the Editor-in-Chiefs

### Per-Olov Lowdin Editor-in-Chief

### Affiliations and Expertise

Quantum Chemistry Group, Uppsala University, Sweden, and Quantum Theory Project, University of Florida, Gainesville, U.S.A.