Ground-state properties of alkali dimers XY (X, Y=Li to Cs)

Abstract

Pseudopotential configuration interaction (CI) calculations using large basis sets have been performed for all homonuclear and heteronuclear alkali dimers XY (X,Y=Li to Cs). Results are given for ground‐state spectroscopic constants. The maximum deviations from accurate experimental data are 0.03 Å for R e , 0.02 eV for D e , 4 cm− 1 for ω e , 0.02 eV for ionization energies, and 0.1 D for dipole moments. Predictions are made for a number of experimentally uncertain or unknown values.