Journal of Chemical Physics, Vol.100, No.2, 1215-1218, 1994
An Ab-Initio Study of Cuco
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:GAUSSIAN-BASIS SETS;MOLECULAR CALCULATIONS;COPPER CARBONYLS;MATRIX-ISOLATION;ATOMS;CU(CO)3;1ST-ROW;CU2(CO)6;ORBITALS