Molecular Electromagnetism: A Computational Chemistry Approach

by Sauer, Stephan P. A.

• ISBN13: 9780191775109
• ISBN10: 019177510X
• Format: eBook
• Copyright: 2013-12-19
• Publisher: Oxford University Press

Author Biography

Stephan P. A. Sauer, Department of Chemistry, University of Copenhagen, Denmark

Stephan Sauer studied for his degrees in Germany and Denmark, and has worked since taking his doctorate at the IBM Almaden Research Centre, San Jose, California, USA, at Odense University, Denmark, and at the University of Copenhagen. He has authored more than 100 publications in peer-reviewed international journals.

Table of Contents

1. Introduction
I QUANTUM MECHANICAL FUNDAMENTALS
2. The Schrodinger Equation in the Presence of Fields
3. Perturbation Theory
II DEFINITION OF PROPERTIES
4. Electric Properties
5. Magnetic Properties
6. Properties Related to Nuclear Motion
7. Frequency-Dependent and Spectral Properties
8. Vibrational Contributions to Molecular Properties
III COMPUTATIONAL METHODS
9. Short Review of Electronic Structure Methods
10. Approximations to Exact Perturbation and Response Theory Expressions
11. Perturbation and Response Theory with Approximate Wavefunctions
12. Derivative Methods
13. Examples of Calculations and Practical Issues
IV APPENDICES
A. Operators
B. Definitions of Properties
C. Perturbation Theory Expressions for Properties