AN AB-INITIO STUDY OF HCUCO

Authors
BAUSCHLICHER CW
Citation
Cw. Bauschlicher, AN AB-INITIO STUDY OF HCUCO, Chemical physics letters, 229(6), 1994, pp. 577-580
Citations number
22
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
229
Issue
6
Year of publication
1994
Pages
577 - 580
Database
ISI
SICI code
0009-2614(1994)229:6<577:AASOH>2.0.ZU;2-2
Abstract
HCuCO is studied using a large Gaussian basis set at the coupled clust er singles and doubles level of theory, including a perturbational est imate 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.