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A theoretical study of transition metal hydroxides: CuOH, AgOH and AuOH

Calculations have been performed on the transition metal hydroxides CuOH, AgOH, and AuOH using SCF and the coupled-cluster with singles, doubles, and perturbative triples (CCSD(T)) methods. The relativistic effect was included in the third-order Douglas—Kroll approximation. Equilibrium geometries, dissociation energies, vibrational frequencies, and dipole moments are reported for the ground state of each species. The relativistic stability of the valence s orbital weakens the ionic character and strengthens the covalent character of the metal—OH bond. For CuOH and AgOH the calculated results show good agreement with available experiment. The anomalous behaviour of AuOH is discussed from the relativistic point of view.