Ab initio potential-energy curves for excited electronic states of the molecular ion AsCl+

This paper presents a comprehensive theoretical treatment of the low-lying electronic states of the molecular ion AsCl+ correlating with the lowest dissociation asymptote As+ (3P) + Cl (2P). All-electron CASSCF + CI calculations have been made with averaged atomic natural orbital basis sets. There are four bound states, namely X2Π, A2Π, 1 4Σ− and 1 4Π. Spectroscopic constants are calculated for the bound states and are in good agreement with experimental data for the doublet states.