AN AB-INITIO STUDY OF CUCO

被引：56
|
作者：
BAUSCHLICHER, CW
机构：
[1] NASA Ames Research Center, Moffett Field
来源：
JOURNAL OF CHEMICAL PHYSICS | 1994年 / 100卷 / 02期
关键词：
D O I：
10.1063/1.466651
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：
Modified coupled-pair functional (MCPF) calculations and coupled cluster singles and doubles calculations, which include a perturbational estimate of the connected triples [CCSD(T)], yield a bent structure for CuCO, thus, supporting the prediction of a nonlinear structure based on density functional (DF) calculations. Our best estimate for the:binding energy is 4.9 +/- 1.4 kcal/mol; this is in better agreement with experiment (6.0 +/- 1.2 kcal/mol) than the DF approach which yields a value (19.6 kcal/mol) significantly larger than experiment.
引用
收藏
页码：1215 / 1218
页数：4
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