Chapter 35. Computation of Hyperfine Coupling Tensors to Complement EPR Experiments

  1. Prof. Dr. Martin Kaupp3,
  2. Dr. Michael Bühl Priv. Doz.4 and
  3. Dr. Vladimir G. Malkin DrSc.5
  1. Fuqiang Ban1,
  2. James W. Gauld2 and
  3. Russell J. Boyd2

Published Online: 9 JUN 2004

DOI: 10.1002/3527601678.ch35

Calculation of NMR and EPR Parameters: Theory and Applications

Calculation of NMR and EPR Parameters: Theory and Applications

How to Cite

Ban, F., Gauld, J. W. and Boyd, R. J. (2004) Computation of Hyperfine Coupling Tensors to Complement EPR Experiments, 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.ch35

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

    Department of Chemistry, Dalhousie University, Halifax, Nova Scotia, Canada B3H 4J3

  2. 2

    Department of Chemistry & Biochemistry, University of Windsor, Windsor, Ontario N9B 3P4, 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:

  • computation of hyperfine coupling tensors;
  • ab initio approach;
  • Pople basis sets;
  • density functional theory;
  • environmental effects;
  • biological radicals

Summary

This chapter contains sections titled:

  • Introduction

  • Insight Gained from a Conventional Ab Initio Approach

  • Benchmark Results Using Conventional Methods on Static Gas-phase Structures

  • The Performance of Contracted Pople Basis Sets for Small Radicals Consisting Only of First-Row Atoms

  • Density Functional Theory: An Alternative to a Conventional Ab Initio Approach

  • Consideration of Environmental Effects

  • Illustration of the Applications of DFT Methods to Biological Radicals

  • Summary