Revealing the bonding pattern from the molecular electron density using single exponential decay detector : an orbital-free alternative to the electron localization function

Bibliographic description

punktacja MEiN [2012 A]: 35

title:	Revealing the bonding pattern from the molecular electron density using single exponential decay detector : an orbital-free alternative to the electron localization function
author:	de Silva Piotr , Korchowiec Jacek , Wesolowski Tomasz A.
journal title:	ChemPhysChem
volume:	13
issue:	15
date of publication :	2012
pages:	3462-3465
ISSN:	1439-4235
eISSN:	1439-7641
DOI:	10.1002/cphc.201200500
language:	English
journal language:	English
abstract in English:	We introduce a new tool (single exponential decay detector: SEDD) to extract information about bonding and localization in atoms, molecules, or molecular assemblies. The practical evaluation of SEDD does not require any explicit information about the orbitals. The only quantity needed is the electron density (calculated or experimental) and its derivatives up to the second order.
keywords in English:	bonding, computational chemistry, electron density, electron localization function, single exponential decay detector
affiliation:	Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego
type:	journal article
subtype:	academic paper

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