Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schrödinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed.
This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schrödinger equation to solve the electronic structure of molecular systems. This discussion is followed by two chapters that describe the chemical and mathematical nature of orbital theories in quantum chemistry. Two general ways of using chemical and physical information in looking for approximate solutions of the Schrödinger equation are highlighted: model approximations and numerical approximations. Attention then turns to atomic orbitals as the basis of a description of molecular electronic structure; practical molecular wave functions; and a general strategy for performing molecular valence calculations. The final chapter examines the nature of the valence electronic structure by using invariance with respect to transformations among the occupied molecular orbitals and among the atomic orbitals.
This text will be of interest to students and practitioners of chemistry, biochemistry, and quantum mechanics.

Contenu

Chapter 1 Introduction
Chapter 2 The Schrödinger Equation
Chapter 3 The Orbital Approximation
Chapter 4 Atomic Orbitals
Chapter 5 The Molecular Orbital and Valence Bond Methods
Chapter 6 Practical Molecular Wave Functions
Chapter 7 The General Strategy
Chapter 8 Molecular Integrals-Computation & Storage
Chapter 9 Orbital Transformations
Chapter 10 Population Analysis & Physical Interpretation
Chapter 11 Open Shell Systems
Chapter 12 The Use of Molecular Symmetry
Chapter 13 Localized Descriptions of Electronic Structure
Post Script
Appendices