Molecular Electromagnetism: A Computational Chemistry Approach
Opis
"Of high quality and written from a perspective of deep understanding and knowledge of the subject." -- Gabriel Balint-Kurti, University of Bristol
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
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