ON THE INTERACTION OF CO AND NH3 WITH BH3 AND BF3

被引：46
|
作者：
BAUSCHLICHER, CW
RICCA, A
机构：
[1] NASA Ames Research Center, Moffett Field
来源：
CHEMICAL PHYSICS LETTERS | 1995年 / 237卷 / 1-2期
关键词：
D O I：
10.1016/0009-2614(95)00269-A
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：
BH3CO, BF3CO, BH3NH3, and BF3NH3 have been studied using density functional theory. The computed geometries are in reasonable agreement with experiment. BF3CO is found to be weakly bound. The binding energies of BH3CO, BH3NH3, and BF3NH3 have also been computed using the coupled cluster singles and doubles level of theory, including a perturbational estimate of the connected triples. These are expected to be the most accurate binding energies to date. The bonding is analyzed using the constrained space orbital variation technique.
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页码：14 / 19
页数：6
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