DELOCALIZATION OF BIELECTRON FORMATION IN SQUARE-PLANAR MOLECULAR-STRUCTURES

被引：21

作者：

BORSHCH, SA ^{[1
]}

KOTOV, IN ^{[1
]}

机构：

[1] ACAD SCI MOSSR,INST CHEM,KISHINEV 277028,MOLDAVIA,USSR

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 187卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(91)90499-Y

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：149 / 152

页数：4

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