Chapter 32. Calculation of EPR g-Tensors with Density Functional Theory
- Prof. Dr. Martin Kaupp3,
- Dr. Michael Bühl Priv. Doz.4,
- Dr. Vladimir G. Malkin DrSc.5
Published Online: 9 JUN 2004
DOI: 10.1002/3527601678.ch32
Copyright © 2004 Wiley-VCH Verlag GmbH & Co. KGaA
Book Title
Calculation of NMR and EPR Parameters: Theory and Applications
Additional Information
How to Cite
Patchkovskii, S. and Schreckenbach, G. (2004) Calculation of EPR g-Tensors with Density Functional Theory, in Calculation of NMR and EPR Parameters: Theory and Applications (eds M. Kaupp, M. Bühl and V. G. Malkin), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, FRG. doi: 10.1002/3527601678.ch32
Editor Information
- 3
Institute of Inorganic Chemistry, University of Würzburg, Am Hubland, 97074 Würzburg, Germany
- 4
Max-Planck-Institute for Coal Research, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany
- 5
Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska cesta 9, SK-84536 Bratislava, Slovak Republic
Publication History
- Published Online: 9 JUN 2004
- Published Print: 25 MAY 2004
ISBN Information
Print ISBN: 9783527307791
Online ISBN: 9783527601677
- Summary
- Chapter
Keywords:
- EPR g-tensors;
- DFT;
- isolated molecules
Summary
This chapter contains sections titled:
Introduction
The Physical Origin of the g-Tensor
DFT Expressions for g-Tensors of Isolated Molecules
Numerical Performance of the DFT Approaches
Summary and Outlook