✦ LIBER ✦

An ab initio study of HCuCO

✍ Scribed by Charles W. Bauschlicher Jr.

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 358 KB
Volume: 229
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01088-9

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✦ Synopsis

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 C&O, 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.

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