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.

引用

页码：497 / 500

页数：4

共 35 条

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