Electronic structure and spectroscopy of monohalides of metals of group I-B

The potential energy curves of the low lying electronic states of nine molecular compounds MX (M=Cu, Ag, Au; X=F, Cl, Br) have been calculated by ab initio multi-reference configuration interaction (MRCI) and coupled-cluster (CC) methods using scalar-relativistic energy-consistent pseudopotentials. The electronic structures of these compounds have been analysed and compared. New spin–orbit (SO) pseudopotentials for Cu, Ag and Au have been optimised and applied for determining the SO splitting of the correlated states. In this way, accurate spectroscopic data have been derived that lead to new assignments and predictions for electronic states unobserved so far.