ABINITIO MO STUDY OF THE C-60 ANION RADICAL - THE JAHN-TELLER DISTORTION AND ELECTRONIC-STRUCTURE

被引：155
|
作者：
KOGA, N [1 ]
MOROKUMA, K [1 ]
机构：
[1] INST MOLEC SCI,OKAZAKI,AICHI 444,JAPAN
来源：
CHEMICAL PHYSICS LETTERS | 1992年 / 196卷 / 1-2期
关键词：
D O I：
10.1016/0009-2614(92)85952-7
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 ab initio UHF structure determination for the C60 anion radical shows that small Jahn-Teller distortions take place to give the D5d, D3d, and D2h symmetric structures. They are almost degenerate and 2 kcal/mol more stable than the I(h) symmetric structure. Therefore, rearrangement among them could take place easily. The nodal properties of the singly occupied molecular orbital, localized mainly in the vicinity of the equator, make C60- ellipsoidally stretched along the principal axis.
引用
收藏
页码：191 / 196
页数：6
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