An ab initio study of CuCO
- 15 January 1994
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 100 (2) , 1215-1218
- https://doi.org/10.1063/1.466651
Abstract
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.Keywords
This publication has 27 references indexed in Scilit:
- Atomic natural orbital basis sets for transition metalsTheoretical Chemistry Accounts, 1993
- Theoretical study of linear and bent CrCO, NiCO, and CuCOThe Journal of Chemical Physics, 1993
- Structure and energetics of Cr(CO)6 and Cr(CO)5The Journal of Chemical Physics, 1993
- Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functionsThe Journal of Chemical Physics, 1992
- Gas-phase reactions of copper atoms: formation of copper dicarbonyl, bis(acetylene)copper, and bis(ethylene)copperThe Journal of Physical Chemistry, 1991
- On the electronic structure and spectrum of CuF2 and CuCl2The Journal of Chemical Physics, 1989
- A spectroscopic study of the reaction of copper atoms with carbon monoxide in a rotating cryostat: evidence for the formation of monocarbonylcopper, tricarbonylcopper, and hexacarbonyldicopperThe Journal of Physical Chemistry, 1989
- A CI study of the CuCO and CuCO+ complexesThe Journal of Chemical Physics, 1987
- Copper carbonyls, Cu(CO) and Cu(CO)3: matrix isolation ESR studyJournal of the American Chemical Society, 1985
- Preparation and identification of intermediate carbonyls of nickel and tantalum by matrix isolationInorganic Chemistry, 1971