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Relativistic Symmetries in the Electronic Structure and Properties of Molecules

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Relativistic Methods for Chemists

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 10))

Abstract

Double groups and time reversals are finding increasing attention in recent years to calculate molecular electronic properties including relativistic effects. In the present review we have initially developed the concept of double groups for diatomic and polyatomic systems and demonstrated the use of double groups in diverse molecular properties. The concept of time reversal has been introduced as a symmetry property to mitigate the problem of CP (C: charge conjugation; P: parity) violation. The applications of time reversal in explaining molecular electronic properties have been collected together with a discussion on its role in double group symmetry.

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Author information

Authors and Affiliations

  1. Department of Chemistry, Jackson State University, Jackson, MS, 39217, USA

    Devashis Majumdar & Jerzy Leszczynski

  2. Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wybrzeze Wyspianskiego 27, 50-370, Wroclaw, Poland

    Szczepan Roszak

Authors
  1. Devashis Majumdar
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  2. Szczepan Roszak
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  3. Jerzy Leszczynski
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Corresponding author

Correspondence to Devashis Majumdar .

Editor information

Editors and Affiliations

  1. Inst. Chemistry, Dept. Quantum Chemistry, Nicolaus Copernicus University, Gagarin Street 7, Torun, 87-100, Poland

    Maria Barysz

  2. Dept. Chemistry, University of Puerto Rico, San Juan, USA

    Yasuyuki Ishikawa

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Majumdar, D., Roszak, S., Leszczynski, J. (2010). Relativistic Symmetries in the Electronic Structure and Properties of Molecules. In: Barysz, M., Ishikawa, Y. (eds) Relativistic Methods for Chemists. Challenges and Advances in Computational Chemistry and Physics, vol 10. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-9975-5_9

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