Calculation of ground- and excited-state potential energy curves for the Cd-rare gas complexes Original Research Article

Adiabatic potential curves for the ground state and several low-lying excited states of the cadmium atom interacting with He, Ne, Ar, Kr and Xe have been obtained from valence ab-initio CASSCF/CASPT2 calculations. The Cd2+ and the rare-gas-atom RG8+ cores are replaced by scalar-relativistic energy-consistent pseudopotentials; in the former case, a core-polarization potential has been added in order to account for core-valence correlation contributions. The calculated potential curves are split into spin–orbit components in a semi-empirical manner following the “atoms-in-molecules” model. Comparison of the calculated potentials with available experimental data shows overall very good agreement of theory with experiment.