Molecular electromagnetism: a computational chemistry approach
Sauer, Stephan P.A.
A textbook for a one-semester course for students in chemistry, physics and nanotechnology, on the interaction of molecules with electric and magnetic fields as, for example, in light. The book provides the necessary background knowledge for simulating these interactions on computers with modern quantum chemical software. INDICE: 1: Introduction; I QUANTUM MECHANICAL FUNDAMENTALS; 2: The Schrödinger Equation in the Presence of Fields; 3: Perturbation Theory; II DEFINITIONOF 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
- ISBN: 978-0-19-957539-8
- Editorial: Oxford University
- Encuadernacion: Cartoné
- Páginas: 316
- Fecha Publicación: 01/06/2011
- Nº Volúmenes: 1
- Idioma: Inglés