Chapter 16. Relativistic Effects in Chemistry

  1. Prof. Dr. Markus Reiher and
  2. Dr. Alexander Wolf

Published Online: 22 JUN 2009

DOI: 10.1002/9783527627486.ch16

Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science

Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science

How to Cite

Reiher, M. and Wolf, A. (2009) Relativistic Effects in Chemistry, in Relativistic Quantum Chemistry: The Fundamental Theory of Molecular Science, Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527627486.ch16

Author Information

  1. ETH Zuerich, Laboratory for Physical Chemistry, Hoenggerberg Campus, Wolfgang-Pauli-Strasse 10, 8093 Zuerich, Switzerland

Publication History

  1. Published Online: 22 JUN 2009
  2. Published Print: 14 JAN 2009

ISBN Information

Print ISBN: 9783527312924

Online ISBN: 9783527627486

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Keywords:

  • relativistic effects;
  • chemistry;
  • effects in atoms;
  • chemical bonding;
  • spin;
  • Z-dependence;
  • potential energy surfaces;
  • spectroscopic parameters;
  • lanthanides;
  • actinides;
  • electron density;
  • transition metal complexes;
  • relativistic quantum chemical calculations

Summary

We have developed the relativistic theory of molecular science from the first principles of fundamental physics, namely from quantum mechanics and from the special theory of relativity. In principle, we are now able to study any molecular system using quantum chemical methods of controllable accuracy. Comparisons with purely nonrelativistic calculations highlight so-called relativistic effects. Prominent macroscopic examples are the yellowish color of elemental gold and the fluidity of mercury at ambient temperature. This final chapter comprises some important examples for which relativity is of paramount importance.