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Electron pairing and chemical bonds: Pair localization in ELF domains from the analysis of domain averaged Fermi holes
Author(s) -
Ponec Robert,
Chaves Joaquin
Publication year - 2006
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20465
Subject(s) - electron localization function , pairing , fermi gamma ray space telescope , formalism (music) , chemical bond , domain (mathematical analysis) , electron , electron pair , fermi gas , basis (linear algebra) , chemistry , physics , population , fermi level , atomic physics , condensed matter physics , quantum mechanics , mathematics , geometry , mathematical analysis , art , musical , superconductivity , demography , sociology , visual arts
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