MOLECULAR ELECTROMAGENTISM OGT C

Erscheinungsjahr 2011
ISBN: 978-0-19-957539-8
Verlag: ACADEMIC

Buch, Englisch, 322 Seiten, Format (B × H): 175 mm x 250 mm, Gewicht: 737 g

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.

Zielgruppe

Advanced undergraduate and graduate students in chemistry, physics and nanotechnology. Chemistry and physics academics. Professional computational chemists.

Autoren/Hrsg.

Sauer

Sauer, Stephan P. A.

Fachgebiete

• Naturwissenschaften Physik Angewandte Physik Chemische Physik
• Technische Wissenschaften Technik Allgemein Nanotechnologie
• Naturwissenschaften Physik Quantenphysik Atom- und Molekülphysik
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Naturwissenschaften Physik Elektromagnetismus Magnetismus
• Naturwissenschaften Physik Elektromagnetismus Elektrizität, Elektrodynamik

Inhaltsverzeichnis

- 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

Über Autor(innen)

Sauer, Stephan P. A.
Stephan P. A. Sauer, Department of Chemistry, University of Copenhagen, Denmark

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.

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.