English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
 
 
DownloadE-Mail
  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.

Item is

Basic

show hide
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

Files

show Files

Locators

show

Creators

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

Content

show
hide
Free keywords: -
 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.

Details

show
hide
Language(s):
 Dates: 2014-03-15
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000334331100006
DOI: 10.1002/jcc.23524
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Journal of Computational Chemistry
  Abbreviation : J. Comput. Chem.
Source Genre: Journal
 Creator(s):
Affiliations:
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