Chapter 14. Calculation of Heavy-Nucleus Chemical Shifts. Relativistic All-Electron Methods

  1. Prof. Dr. Martin Kaupp2,
  2. Dr. Michael Bühl Priv. Doz.3 and
  3. Dr. Vladimir G. Malkin DrSc.4
  1. Jochen Autschbach

Published Online: 9 JUN 2004

DOI: 10.1002/3527601678.ch14

Calculation of NMR and EPR Parameters: Theory and Applications

Calculation of NMR and EPR Parameters: Theory and Applications

How to Cite

Autschbach, J. (2004) Calculation of Heavy-Nucleus Chemical Shifts. Relativistic All-Electron 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.ch14

Editor Information

  1. 2

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

  2. 3

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

  3. 4

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

Author Information

  1. Department of Chemistry, University of Buffalo, State University of New York, 312 Natural Sciences Complex, Buffalo, NY 14260-3000, 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:

  • heavy-nucleus chemical shifts;
  • relativistic all-electron methods

Summary

This chapter contains sections titled:

  • Introduction

  • Methodological Aspects

  • Computational Results

  • Summary