Valence Bond Methods: Theory and Applications

by Gordon A. Gallup

Overview

Valence bond theory is one of two commonly used methods in molecular quantum mechanics; the other is molecular orbital theory. This book focuses on the first of these methods: ab initio valence bond theory. The book is split into two parts. Part I gives simple examples of two-electron calculations and the necessary theory to extend these to larger systems. Part II gives a set of case studies of related molecule sets designed to show the nature of the valence bond description of molecular structure. The book is of primary interest to researchers and students working on electronic theory and computation in chemistry and chemical physics.

Product Details

ISBN-13:	9780521021272
Publisher:	Cambridge University Press
Publication date:	10/13/2005
Pages:	256
Product dimensions:	7.48(w) x 9.61(h) x 0.55(d)

About the Author

Professor of Chemistry at the University of Nebraska, Lincoln.

Table of Contents

Preface; Part I. Theory and Two-Electron Systems: 1. Introduction; 2. H2 and localised orbitals; 3. H2 and delocalised orbitals; 4. Three electrons in doublet states; 5. Advanced methods for larger molecules; 6. Spatial symmetry; 7. Varieties of valence bond treatments; 8. The physics of ionic structures; Part II. Examples and Interpretations: 9. Selection of structures and arrangement of bases; 10. Four simple three-electron systems; 11. Second row homonuclear diatomics; 12. Second row heteronuclear diatomics; 13. Methane, ethane and hybridization; 14. Rings of hydrogen atoms; 15. Aromatic compounds; 16. Interaction of molecular fragments; Appendix; Bibliography.

Editorial Reviews

Gallup (physics and astronomy, U. of Nebraska) presents this text on ab initio valence bond theory, one of two methods used in molecular quantum mechanics. Coverage includes simple examples of two-electron calculations and the necessary theory to extend these to larger systems, and a series of case studies of related molecule sets demonstrating the nature of the valence bond description of molecular structure. For researchers and students working on molecular electronic theory and computation in chemistry and chemical physics. Annotation c. Book News, Inc., Portland, OR