Delocalization of bielectron formation in square-planar molecular structures

Autor:	I.N. Kotov, S.A. Borshch
Rok vydání:	1991
Předmět:	Coupling Maxima and minima Superposition principle Electron transfer Delocalized electron Chemistry Cluster (physics) General Physics and Astronomy Electron Physical and Theoretical Chemistry Atomic physics Adiabatic process
Zdroj:	Chemical Physics Letters. 187:149-152
ISSN:	0009-2614
DOI:	10.1016/0009-2614(91)90499-y
Popis:	The distribution of pair of electrons in a square-planar cluster is studied. The following factors are taken into account: intercentre electron transfer, electron repulsion at one localized orbital (Hubbard U ) and electron—vibrational coupling. It is shown that in the general case the electronic state in the minima of an adiabatic surface is described by the superposition of states with electrons localized at one and at different centers. In some cases the coexistence of minima corresponding to different types of electronic distributions is possible.
Databáze:	OpenAIRE
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