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.
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