Chapter 17. Calculation of Nuclear Quadrupole Coupling Constants

  1. Prof. Dr. Martin Kaupp4,
  2. Dr. Michael Bühl Priv. Doz.5 and
  3. Dr. Vladimir G. Malkin DrSc.6
  1. Peter Schwerdtfeger1,
  2. Markus Pernpointner2 and
  3. Witold Nazarewicz3

Published Online: 9 JUN 2004

DOI: 10.1002/3527601678.ch17

Calculation of NMR and EPR Parameters: Theory and Applications

Calculation of NMR and EPR Parameters: Theory and Applications

How to Cite

Schwerdtfeger, P., Pernpointner, M. and Nazarewicz, W. (2004) Calculation of Nuclear Quadrupole Coupling Constants, 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.ch17

Editor Information

  1. 4

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

  2. 5

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

  3. 6

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

Author Information

  1. 1

    Department of Chemistry, The University of Auckland, Private Bag 92109, Auckland, New Zealand

  2. 2

    Faculty of Chemistry, Institute of Physical Chemistry, Ruprecht-Karls-University of Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

  3. 3

    Department of Physics and Astronomy, University of Tennessee, 401 Nielsen Physics Building, Knoxville, Tennessee 37996-1200, USA

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:

  • nuclear quadrupole coupling constants;
  • field gradients

Summary

This chapter contains sections titled:

  • Introduction

  • Nuclear Quadrupole Moments

  • Field Gradients from Ab Initio Calculations

  • Field Gradients from Density Functional Calculations