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Relativistic Effects and Quantum Electrodynamics in Chemistry

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Abstract

In this chapter I discuss some aspects of relativistic theory, the accuracy of the infinite order two-component relativistic IOTC method and its advantage over the infinite order Douglas-Kroll-Hess (DKHn) theory, in the proper description of the molecular spectroscopic parameters and the potential energy curves. Spin-free and spin dependent atomic mean filed (AMFI) two-component theories are presented. The importance of the quantum electrodynamics (QED) corrections and their role in the correct description of the spectroscopic properties of many-electron atoms for the X-ray spectra is discussed as well. Some examples of the molecular QED calculations will be discussed here as well.

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Authors and Affiliations

  1. Institute of Chemistry, N. Copernicus University, Gagarina 7, 87100, Toruń, 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. Dept of Chemistry, Jackson State Univ, Jackson, Mississippi, USA

    Jerzy Leszczynski

  2. US Army Engr Research & Development, Jackson State University, Vicksburg, USA

    Manoj K. Shukla

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Barysz, M. (2016). Relativistic Effects and Quantum Electrodynamics in Chemistry. In: Leszczynski, J., Shukla, M. (eds) Practical Aspects of Computational Chemistry IV. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-7699-4_1

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