English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
Add to Basket
  Local TagsRelease HistoryDetailsSummary

Released
Journal Article

Electron Localizability Indicators from Spinor Wavefunctions

MPS-Authors
/persons/resource/persons126530

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

External Resource
No external resources are shared
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available
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.