Molecular Electromagnetism: A Computational Chemistry Approach

Hardcover | September 25, 2011

byStephan P. A. Sauer

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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 andspectroscopic 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 moderncomputational chemistry methods.

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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 andspectroscopic properties of molecules with modern qu...

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.

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Format:HardcoverDimensions:320 pages, 9.69 × 6.73 × 0.98 inPublished:September 25, 2011Publisher:Oxford University PressLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:0199575398

ISBN - 13:9780199575398

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Table of Contents

1. IntroductionI QUANTUM MECHANICAL FUNDAMENTALS2. The Schrodinger Equation in the Presence of Fields3. Perturbation TheoryII DEFINITION OF PROPERTIES4. Electric Properties5. Magnetic Properties6. Properties Related to Nuclear Motion7. Frequency-Dependent and Spectral Properties8. Vibrational Contributions to Molecular PropertiesIII COMPUTATIONAL METHODS9. Short Review of Electronic Structure Methods10. Approximations to Exact Perturbation and Response Theory Expressions11. Perturbation and Response Theory with Approximate Wavefunctions12. Derivative Methods13. Examples of Calculations and Practical IssuesIV APPENDICESA OperatorsB Definitions of PropertiesC Perturbation Theory Expressions for Properties

Editorial Reviews

"Of high quality and written from a perspective of deep understanding and knowledge of the subject." --Gabriel Balint-Kurti, University of Bristol