THE EQUILIBRIUM GEOMETRY OF C60 AS PREDICTED BY 2ND-ORDER (MP2) PERTURBATION-THEORY

被引：190
|
作者：
HASER, M
ALMLOF, J
SCUSERIA, GE
机构：
[1] RICE UNIV,DEPT CHEM,HOUSTON,TX 77251
[2] RICE UNIV,RICE QUANTUM INST,HOUSTON,TX 77251
来源：
CHEMICAL PHYSICS LETTERS | 1991年 / 181卷 / 06期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1016/0009-2614(91)80301-D
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：
Large-scale Moller-Plesset (MP2) calculations have been carried out to determine the equilibrium geometry of C60. Electron correlation is shown to have a significant influence on the calculated bond distances ( 1.446 and 1.406 angstrom). The results are compared to other levels of theory and to recent experimental findings.
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页码：497 / 500
页数：4
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