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Practical Aspects of Computational Chemistry I pp 103–128Cite as

Relativistic Effects in Chemistry and a Two-Component Theory

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Abstract

In this chapter I demonstrate a series of examples showing the importance of relativistic quantum chemistry to the proper description of variety of molecular and atomic properties including valence and core ionization potentials, electron affinities, chemical reactions, dissociation energies, spectroscopic parameters and other properties. An overview of basic principles of the relativistic quantum chemistry and the reduction of relativistic quantum chemistry to two–component form is also presented. I discuss the transition of the four–component Dirac theory to the infinite–order two–component (IOTC) formalism through the unitary transformation which decouples exactly the Hamiltonian.

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Acknowledgements

The author wishes to thank V. Kellö, M. Urban, M. Ilias̆, and K. G. Dyall for their permission to use of their numerical data.

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Authors and Affiliations

  1. Institute of Chemistry, N. Copernicus University, Gagarina 7, Toruń, 87 100, Poland

    Maria Barysz

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  1. Maria Barysz
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Correspondence to Maria Barysz .

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Editors and Affiliations

  1. Department of Chemistry, Jackson State University, 17910, P.O. Box 17910, 1400 Lynch St., Jackson, 39217, Mississippi, USA

    Jerzy Leszczynski

  2. Dept. Chemistry, Jackson State University, J. R. Lynch St. 1325, Jackson, 39217, Mississippi, USA

    Manoj K. K. Shukla

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Barysz, M. (2011). Relativistic Effects in Chemistry and a Two-Component Theory. In: Leszczynski, J., Shukla, M.K. (eds) Practical Aspects of Computational Chemistry I. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-0919-5_4

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