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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.
