Electron pairing and chemical bonds: pair localization in ELF domains from the analysis of domain averaged Fermi holes.
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 H2O or N2, 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.
Ponec
Robert
R
Institute of Chemical Process Fundamentals, Czech Academy of Sciences, Prague 6, Suchdol 2, Rozvojová 135, 165 02, Czech Republic. rponec@icpf.cas.cz
Chaves
Joaquin
J