Extended pseudopotential calculations with Gaussian-type polarization potential for alkali homo- and heteronuclear diatomic molecules

Abstract

We have calculated the valence energies and other properties of the alkali diatomic molecules. This paper presents a procedure to calculate the polarization effects in the valence energies of diatomic alkali molecules. Using the pseudopotential method we have introduced an approximate polarization potential consisting of a sum of four Gaussians fitted to Bardsley’s potential. Some spectroscopic constants have been determined by using the Morse function. Total valence energies, internuclear distances, dipole moments, variational scaling parameters and constants are tabulated for homonuclear X2 and heteronuclearXY (X=Y=Li, Na, K, Rb, Cs) molecules. The results for most of the properties are sufficiently good and give possibilities of further investigations.