Stephan P. A. Sauer

Molecular Electromagnetism: A Computational Chemistry Approach

• Gebundenes Buch

Produktbeschreibung

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.

Produktdetails

• Oxford Graduate Texts
• Verlag: Oxford University Press, USA
• New
• Seitenzahl: 316
• Erscheinungstermin: November 2011
• Englisch
• Abmessung: 256mm x 179mm x 23mm
• Gewicht: 785g
• ISBN-13: 9780199575398
• ISBN-10: 0199575398
• Artikelnr.: 33153993

Autorenporträt

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.

Inhaltsangabe

1: Introduction
I QUANTUM MECHANICAL FUNDAMENTALS
2: The Schrödinger 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