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  Electron Localizability Indicators from Spinor Wavefunctions

Baranov, A. I. (2014). Electron Localizability Indicators from Spinor Wavefunctions. Journal of Computational Chemistry, 35(7), 565-585. doi:10.1002/jcc.23524.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0019-C20E-7 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-B997-3
Genre: Journal Article

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 Creators:
Baranov, A. I.1, Author              
Affiliations:
1Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              

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 Abstract: For the fully relativistic 4-component many-electron wavefunction six flavors of electron localizability indicators (ELI) have been proposed. Their counterparts, suitable for the application to the 2-component wavefunctions, have been also derived. Six proposed indicators have been tested on Ar and Rn atoms and one of them, the ELI-D for spatially antisymmetrized electron pairs, has been found to reveal atomic shell structures at quantitative level. Shell structures of all the atoms of periods 4-7 of the periodic table have been obtained using this indicator and compared with these obtained from the nonrelativistic limit calculations as well as from scalar-relativistic (zero-order regular approximation) calculations. (c) 2014 Wiley Periodicals, Inc.

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 Dates: 2014-03-15
 Publication Status: Published in print
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 Rev. Method: -
 Identifiers: ISI: 000334331100006
DOI: 10.1002/jcc.23524
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Title: Journal of Computational Chemistry
  Abbreviation : J. Comput. Chem.
Source Genre: Journal
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Publ. Info: New York : Wiley
Pages: - Volume / Issue: 35 (7) Sequence Number: - Start / End Page: 565 - 585 Identifier: ISSN: 0192-8651
CoNE: /journals/resource/954925489848