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Electron Localizability Indicators from Spinor Wavefunctions

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Baranov,  A. I.
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

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


Cite as: http://hdl.handle.net/11858/00-001M-0000-0019-C20E-7
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.