Potential energy curves of HgCd and spectroscopic constants of group IIB metal dimers Original Research Article

Potential energies for the ground and several excited states of the HgCd excimer molecule have been calculated. The CI singles procedure, followed by a second-order Møller-Plesset perturbation theory correction, has been applied for the valence electrons. The core electrons have been replaced by an effective core potential. The effect of spin-orbit interaction has not been investigated. Spectroscopic constants of the ground states of all other group IIB metal dimers have been also calculated with the help of the RHF method, followed by fourth-order Møller-Plesset perturbation theory and a quadratic CI approach. Our computed constants are compared with known experimental and other theoretical data.