Chapter 13. Perturbational and ECP Calculation of Relativistic Effects in NMR Shielding and Spin–Spin Coupling

  1. Prof. Dr. Martin Kaupp3,
  2. Dr. Michael Bühl Priv. Doz.4 and
  3. Dr. Vladimir G. Malkin DrSc.5
  1. Juha Vaara1,
  2. Pekka Manninen1 and
  3. Perttu Lantto2

Published Online: 9 JUN 2004

DOI: 10.1002/3527601678.ch13

Calculation of NMR and EPR Parameters: Theory and Applications

Calculation of NMR and EPR Parameters: Theory and Applications

How to Cite

Vaara, J., Manninen, P. and Lantto, P. (2004) Perturbational and ECP Calculation of Relativistic Effects in NMR Shielding and Spin–Spin Coupling, 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.ch13

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, P.O. Box 55 (A.I. Virtasen aukio 1), 00014 University of Helsinki, Finland

  2. 2

    Department of Physical Sciences, P.O. Box 2000, 90014 University of Oulu, Finland

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:

  • NMR shielding;
  • spin–spin coupling;
  • relativistic effects;
  • electronic Hamiltonian;
  • relativistic kinematics;
  • spin–Zeeman effect;
  • spin–orbit coupling

Summary

This chapter contains sections titled:

  • Introduction

  • Nuclear Shielding and Spin–Spin Coupling

  • Electronic Hamiltonian

  • Non-Relativistic Contributions

  • Relativistic Kinematics and the Spin–Zeeman Effect

  • Spin–Orbit Coupling

  • Relativistic Corrections to Shielding and Coupling

  • Conclusions