Theoretical Study of the LiH Molecule

Abstract

The low‐lying electronic states of the LiH molecule have been examined using limited configuration interaction. Potential curves, dipole moments, and oscillator strengths are reported for the first 19 states. The dipole moment of the ground state was examined in detail. It was found that the discrepancy between SCF and experiment was largely due to the effect of single excitations in second order of perturbation theory.