Chapter 7. Spin–Spin Coupling Constants with HF and DFT Methods

  1. Prof. Dr. Martin Kaupp3,
  2. Dr. Michael Bühl Priv. Doz.4 and
  3. Dr. Vladimir G. Malkin DrSc.5
  1. Trygve Helgaker1 and
  2. Magdalena Pecul2

Published Online: 9 JUN 2004

DOI: 10.1002/3527601678.ch7

Calculation of NMR and EPR Parameters: Theory and Applications

Calculation of NMR and EPR Parameters: Theory and Applications

How to Cite

Helgaker, T. and Pecul, M. (2004) Spin–Spin Coupling Constants with HF and DFT Methods, 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.ch7

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, University of Oslo, P.O. Box 1033 Blindern, 0315 Oslo, Norway

  2. 2

    Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland

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:

  • spin–spin coupling constants;
  • HF and DFT methods;
  • applications

Summary

This chapter contains sections titled:

  • Introduction

  • The Calculation of Indirect Nuclear Spin–Spin Coupling Constants

  • Examples of Applications

  • Conclusions