The configuration interaction, Möller–Plesset perturbation theory, and coupled-cluster procedures are utilized to determine the dissociation energies, vibrational frequencies, and bond lengths of CuH and Cu2. Good agreement is found between the theoretical and experimental values for these properties. Triple and quadruple excitations and the inclusion of diffuse f functions in the basis set are found to be important for quantitative predictions. A CCD+ST(CCD) approximation, in which the contributions of single and triple excitations are evaluated using the coupled-cluster doubles (CCD) wave function, is found to give a value of De(Cu2) within 0.1 eV of the experimental value when a correction for a relativistic effects is included.
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Raghavachari et al. (1985) studied this question.
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