Electron pairing and chemical bonds. Electron fluctuation and pair localization in ELF domains.
This article reports the numerical comparison of the quantities characterizing the extent of electron fluctuation and pair localization in the domains determined by the direct minimization of electron fluctuation with the domains resulting from the partitioning of the molecules based on the topological analysis of the so-called electron localization function (ELF). Such a comparison demonstrates that the ELF partitioning can be regarded as a feasible alternative to computationally much more demanding direct optimization of minimum fluctuation domains. This opened the possibility of the systematic scrutiny of the electron pair model of the chemical bond, and as it was demonstrated, the previous pessimistic claims about the applicability of this model are not completely justified.
Ponec
Robert
R
Institute of Chemical Process Fundamentals, Czech Academy of Sciences, Prague 6, Suchdol 2, 165 02, Czech Republic. rponec@icpf.cas.cz
Chaves
Joaquin
J