AN AB-INITIO STUDY OF HCUCO

被引：7

作者：

BAUSCHLICHER, CW

机构：

[1] NASA Ames Research Center, Moffett Field

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 229卷 / 06期

关键词：

D O I：

10.1016/0009-2614(94)01088-9

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：

HCuCO is studied using a large Gaussian basis set at the coupled cluster singles and doubles level of theory, including a perturbational estimate of the connected triples (CCSD(T)). In contrast with CuCO, HCuCO is linear. The Cu-CO bond in HCuCO is significantly stronger than in CuCO. These differences between HCuCO and CuCO are discussed in terms of the Cu-H bond polarizing the Cu 4s electron away from the CO.

引用

页码：577 / 580

页数：4

共 20 条

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