1. Edition - December 2007
97.90 Euro
2007. 316 Pages, Hardcover
ISBN-10: 0-470-03735-0
ISBN-13: 978-0-470-03735-5 - John Wiley & Sons






Sample Chapter

Short description
Intended for chemists who are not necessarily experts on theory, but have some background in quantum chemistry, The Chemist's Guide to Valence Bond Theory is designed to teach chemists how to use VB theory to think concisely and rigorously and how to use VB computations. It familiarizes readers with the various VB-based computational tools and methods available today and their use for a given chemical problem. The book provides samples of inputs/outputs and instructs the reader on how to interpret the results. Applications discussed in the book include bonding problems, organic reactions, inorganic/organometallic reactions, and bioinorganic/biochemical reactions.

From the contents
Preface.

Chapter 1. A Brief Story of VB Theory, Its Rivalry With MO Theory, Its Demise And Resurgence.

1.1. Roots of VB Theory.

1.2. Origins of MO Theory and the Roots of VB-MO Rivalry.

1.3. One Theory is Up the Other is Down..

1.4. Mythical Failures of VB Theory: More Ground is Gained by MO Theory.

1.5. Are the Failures of VB Theory Real?.

1.5.1. The O2 "Failure".

1.5.2. The C4H4 "Failure".

1.5.3. The C5H5+ "Failure".

1.5.4. The "Failure" Associated with the Photoelectron Spectroscopy (PES) of CH4 .

1.6. VB is a Legitimate Theory Alongside MO Theory.

1.7. Modern VB Theory: VB Theory is Coming of Age.

Chapter 2. A Brief Tour Through Some VB Outputs and Terminology.

2.1. VB Output for the H2 Molecule.

2.2. VB Mixing Diagrams.

2.3. VB Output for the HF Molecule.

Chapter 3. Basic Valence Bond Theory.

3.1. Writing and Representing VB Wave.

Chapter 4. Mapping MO-CI TO VB Wave Functions.

4.1. Generating a set of VB structures.