Chemical Physics Letters, Vol.325, No.1-3, 225-231, 2000
AU(2)(2+) has bound excited states
Quasirelativistic Douglas-Kroll CASPT2 calculations are reported for the ground and excited electronic states of Au-2(2+). The ground-state potential energy curve is confirmed to be totally repulsive whereas the (3)Sigma(u)(+) and (1)Sigma(u)(+) excited state curves show metastable minima with barrier heights of 0.66 and 0.37 eV, respectively. Analogous calculations are also reported for the Au, and Au: ground states. The species, or stares, with one electron in the bonding 6s sigma(8) orbital have almost as short bond lengths as those with two electrons.