Chapter 32. Calculation of EPR g-Tensors with Density Functional Theory

  1. Prof. Dr. Martin Kaupp3,
  2. Dr. Michael Bühl Priv. Doz.4 and
  3. Dr. Vladimir G. Malkin DrSc.5
  1. Serguei Patchkovskii1 and
  2. Georg Schreckenbach2

Published Online: 9 JUN 2004

DOI: 10.1002/3527601678.ch32

Calculation of NMR and EPR Parameters: Theory and Applications

Calculation of NMR and EPR Parameters: Theory and Applications

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

  1. 3

    Institute of Inorganic Chemistry, University of Würzburg, Am Hubland, 97074 Würzburg, Germany

  2. 4

    Max-Planck-Institute for Coal Research, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany

  3. 5

    Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska cesta 9, SK-84536 Bratislava, Slovak Republic

Author Information

  1. 1

    Steacie Institute for Molecular Sciences, National Research Council of Canada, 100, Sussex Drive, Ottawa, Ontario K1A 0R6, Canada

  2. 2

    University of Manitoba, Winnipeg, Manitoba, R3T 2N2, Canada

Publication History

  1. Published Online: 9 JUN 2004
  2. Published Print: 25 MAY 2004

ISBN Information

Print ISBN: 9783527307791

Online ISBN: 9783527601677

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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