ISSN:
0192-8651
Keywords:
electron localization function
;
core-valence separation
;
d electrons
;
valence density
;
Pauh kinetic energy density
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The electron localization function (ELF) shows too-high values when computed from valence densities only (instead of using the total density). This effect is mainly found when d electrons are present in the outermost shell of the core. Although no pronounced qualitative differences could be noticed in the examples studied up to now, it is found that the quantitative differences between the values of ELF obtained from the valence densities only or from the total densities can be large. We also show, for the first time, an example (the Be atom) where ELF is obtained directly from the density. This exemplifies the possibility of computing ELF from highly accurate calculations (or from experimental data). © 1997 John Wiley & Sons, Inc. J Comput Chem 18: 1431-1439, 1997
Additional Material:
14 Ill.
Type of Medium:
Electronic Resource
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