Valence Bond Methods

Theory and Applications

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Paperback | 16 November 2005

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256 Pages

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24 x 17 x 2

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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. It also highlights the stability of this description to varying basis sets. There are references to the CRUNCH computer program for molecular structure calculations which is currently available in the public domain. The book will be of primary interest to researchers and students working on electronic theory and computation in chemistry and chemical physics.

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Published: 22nd October 2002

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Preface
Theory and Two-Electron Systems
Introduction
H2 and localised orbitals
H2 and delocalised orbitals
Three electrons in doublet states
Advanced methods for larger molecules
Spatial symmetry
Varieties of valence bond treatments
The physics of ionic structures
Examples and Interpretations
Selection of structures and arrangement of bases
Four simple three-electron systems
Second row homonuclear diatomics
Second row heteronuclear diatomics
Methane, ethane and hybridization
Rings of hydrogen atoms
Aromatic compounds
Interaction of molecular fragments
Appendix
Bibliography
Table of Contents provided by Publisher. All Rights Reserved.

Valence Bond Methods

Theory and Applications

At a Glance

Boxing Day Sale

Up to 60% off* RRP on a great range of titles.

Paperback

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