Chapter 8. Electron-Correlated Methods for the Calculation of NMR Chemical Shifts

  1. Prof. Dr. Martin Kaupp3,
  2. Dr. Michael Bühl Priv. Doz.4 and
  3. Dr. Vladimir G. Malkin DrSc.5
  1. Jürgen Gauss1 and
  2. John F. Stanton2

Published Online: 9 JUN 2004

DOI: 10.1002/3527601678.ch8

Calculation of NMR and EPR Parameters: Theory and Applications

Calculation of NMR and EPR Parameters: Theory and Applications

How to Cite

Gauss, J. and Stanton, J. F. (2004) Electron-Correlated Methods for the Calculation of NMR Chemical Shifts, 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.ch8

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

    Institute of Physical Chemistry, University of Mainz, 55099 Mainz, Germany

  2. 2

    Institute for Theoretical Chemistry, Departments of Chemistry and Biochemistry, The University of Texas at Austin, Austin, TX 78712, 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:

  • chemical shifts;
  • calculation;
  • electron-correlated methods;
  • special developments;
  • numerical results

Summary

This chapter contains sections titled:

  • Introduction

  • Theoretical Background

  • Electron-Correlated Treatment of NMR Chemical Shifts

  • Special Developments

  • Numerical Results

  • Summary and Outlook