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[交流] The Chemist's Guide to Valence Bond Theory

The Chemist's Guide to Valence Bond Theory
Sason S. Shaik, Philippe C. Hiberty
ISBN: 978-0-470-03735-5
Hardcover
316 pages
December 2007

This is the first book to discuss modern valence bond theory in a pedagogical context, written by leading authorities in the field. It comprehensively addresses the theoretical aspects and applications of the valence bond method to chemical calculations. This book is designed to teach chemists how to use VB theory to think concisely and rigorously and how to use VB computations. It is intended for chemists who are not necessarily experts on theory, but have some background in quantum chemistry. It will familiarize the reader with the various VB-based computational tools and methods available today and their use for a given chemical problem.

From the Back Cover

Modern valence bond theory and state-of-the-art methodologies

Since the 1980s, valence bond (VB) theory has enjoyed a renaissance characterized both in the qualitative application of the theory and in the development of new methods for its computer implementation. Written by leading authorities, this is the premier reference on current VB theory and applications in a pedagogical context, perhaps the first such attempt since Pauling's The Nature of the Chemical Bond. After an introduction, A Chemist's Guide to Valence Bond Theory pre-sents a practical system that can be applied to a variety of chemical problems in a uniform manner. Concise yet comprehensive, it includes:

A tour of some VB outputs and terminology

An explanation of basic VB theory

A discussion of various applications of the VB method to chemical problems, encompassing bonding problems, aromaticity and antiaromaticity, the dioxygen molecule, polyradicals, excited states, organic reactions, inorganic/organometallic reactions, photochemical reactions, and catalytic reactions

Samples of inputs/outputs and instructions for interpreting results

A short programmable outline for converting molecular orbital wave functions to VB structures

A guide for performing VB calculations

Complete with exercises and answers at the end of chapters, numerous solved problems, and a glossary of terms and symbols, this is the authoritative guide for computational chemists, chemical physicists, and research chemists in organic and organometallic/inorganic chemistry concerned with reactivity and molecular structure. It is also an excellent text for advanced undergraduate and graduate students