AM1 COMPUTATIONS OF C60O2

被引：5
|
作者：
SLANINA, Z
UHLIK, F
LEE, SL
ADAMOWICZ, L
机构：
[1] UNIV ARIZONA,DEPT CHEM,TUCSON,AZ 85721
[2] CHARLES UNIV,FAC SCI,PRAGUE 2,CZECH REPUBLIC
来源：
FULLERENE SCIENCE AND TECHNOLOGY | 1994年 / 2卷 / 01期
关键词：
D O I：
10.1080/15363839408011918
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 C60O2 structures with a trans (the most distant) arrangement of the oxygen atoms are treated by means of the AM1 quantum-chemical method. Full geometry optimization of the D2h and C2h structures is performed together with vibrational harmonic analysis (the latter structure is lower in energy by about 103 kJ/mol). Low-lying triplet states are pointed out. In the D2h structure the O-bridged C-C bond is elongated to 1.55 angstrom, while in the C2h is broken.
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页码：73 / 88
页数：16
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