The Au(I)Au(I) interaction: Hartree-Fock and Møller-Plesset second-order perturbation theory calculations on [Se5Au2]2− and [Se6Au2]2− complexes

Optimized structures for the [Se5Au2]2− and [Se6Au2]2− polyselenide complexes have been determined in Hartree-Fock and second-order Møller-Plesset perturbation theory calculations. These calculations have been carried out using effective core potentials for the inner-shell electrons and flexible basis sets in the valence region. The calculated global minimum energy structures agree with experimental structures. The polyselenide complexes display an Au(I)Au(I) bond, a feature which has been noted previously in other compounds and dubbed “aurophilic attraction”. Our results indicate that the attraction is a correlation effect, not described at the Hartree-Fock level.