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

Adiabatic potential curves for the ground state and several low-lying excit ed states of the cadmium atom interacting with He, Ne, Ar, Kr and Xe have b een obtained from valence ab-initio CASSCF/CASPT2. calculations. The Cd2+ a nd the rare-gas-atom RG(8+) cores are replaced by scalar-relativistic energ y-consistent pseudopotentials; in the former case, a core-polarization pote ntial has been added in order to account for core-valence correlation contr ibutions. The calculated potential curves are split into spin-orbit compone nts in a semi-empirical manner following the "atoms-in-molecules'' model. C omparison of the calculated potentials with available experimental data sho ws overall very good agreement of theory with experiment. (C) 1999 Publishe d by Elsevier Science B.V. All rights reserved.