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Electron pairing and chemical bonds: Pair localization in ELF domains from the analysis of domain averaged Fermi holes

✍ Scribed by Robert Ponec; Joaquin Chaves

Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
274 KB
Volume
28
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

This article reports the application of a recently proposed formalism of domain averaged Fermi holes to the problem of the localization of electron pairs in electron localization function (ELF) domains and its possible implications for the electron pair model of chemical bond. The main focus was on the systems, such as H~2~O or N~2~, in which the “unphysical” population of ELF domains makes the parallel between these domains and chemical bond questionable. On the basis of the results of the Fermi‐hole analysis, we propose that the above problems could be due to the fact that in some cases the boundaries of the ELF domains need not be determined precisely enough. © 2006 Wiley Periodicals, Inc. J Comput Chem, 2006

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