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Stephan P. A. Sauer
ISBN: 9780199575398
Format: Hardback
Publisher:Oxford University Press
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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.
This is a textbook on the theory and calculation of molecular electromagnetic and spectroscopic properties designed for a one-semester course with lectures and exercise classes. The idea of the book is to provide thorough background knowledge for the calculation of electromagnetic and spectroscopic properties of molecules with modern quantum chemical software packages. The book covers the derivation of the molecular Hamiltonian in the presence of electromagnetic fields, and of time-independent and time-dependent perturbation theory in the form of response theory. It defines many molecular properties and spectral parameters and gives an introduction to modern computational chemistry methods.
| ISBN | 0199575398 | | Pages | 320 | | ISBN13 | 9780199575398
(What's this?) | | Weight (grammes) | 802 | | Publisher | Oxford University Press | | Published in | Oxford | | Imprint | Oxford University Press | | Series title | Oxford Graduate Texts | | Format | Hardback | | Height (mm) | 248 | | Publication date | 25 Aug 2011 | | Width (mm) | 200 | | DEWEY | 539.6 | | Spine width (mm) | 36 | | DEWEY edition | DC22 | | Academic level | Undergraduate |
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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
"Of high quality and written from a perspective of deep understanding and knowledge of the subject." -- Gabriel Balint-Kurti, University of Bristol
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