Pseudopotential SCF/CI calculations for the potential energies of the MHe and MNe (M=Mg, Cd, Hg) systems

Abstract

Pseudopotential SCF/CI calculations have been performed for the adiabatic potentials of the group II metal (M)+light rare gas (RG) atom complexes. Semi-empirical l-dependent pseudopotentials are used which describe the interaction of the M valence electrons with both the M2+ core and RG atoms. Dipole polarisation of the M2+ core (including core-valence correlation) is explicitly taken into account. Direct and indirect relativistic effects on valence-electron orbitals are incorporated into the pseudopotentials. Spin-orbit coupling has been treated approximately. Valence-electron correlation is accounted for by CI treatment. The GTO basis sets with contraction are used in the calculations. The e -RG interaction involves both the dipole and the quadrupole polarisation terms.