Delocalization of bielectron formation in square-planar molecular structures

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 sta...

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Bibliographic Details
Published in:Chemical physics letters 1991-11, Vol.187 (1), p.149-152
Main Authors: Borshch, S.A., Kotov, I.N.
Format: Article
Language:English
Subjects:
Atomic and molecular clusters
Atomic and molecular physics
Exact sciences and technology
Physics
Studies of special atoms, molecules and their ions
clusters
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Summary: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.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(91)90499-Y