Abstract
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 Σ u + and 1 Σ 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 2 and Au 2 + ground states. The species, or states, with one electron in the bonding 6sσ g orbital have almost as short bond lengths as those with two electrons.
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