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The IGLO-Method: Ab-initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities

  • Werner Kutzelnigg
  • Ulrich Fleischer
  • Michael Schindler
Part of the NMR Basic Principles and Progress book series (NMR, volume 23)

Abstract

In the first part, the theory of molecules in a magnetic field is reviewed with special attention to chemical shifts. The central role of the current density is pointed out. The gauge origin problem and its solution by means of the IGLO method is explained. Various methods for the calculation of chemical shifts are compared and the IGLO method is presented in detail both as far as computations and interpretation of the result are concerned.

Keywords

Nuclear Magnetic Resonance Lone Pair Angular Momentum Operator Paramagnetic Contribution Double Zeta 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag, Berlin Heidelberg 1990

Authors and Affiliations

  • Werner Kutzelnigg
    • 1
  • Ulrich Fleischer
    • 1
  • Michael Schindler
    • 1
  1. 1.Lehrstuhl für Theoretische ChemieRuhr-Universität BochumBochumGermany

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