Molecular Electromagnetism: A Computational Chemistry Approach

ISBN: 9780199575398 出版年：2013 页码：321 Sauer, Stephan P A Oxford University Press

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