Configuration Interaction in the Lithium Hydride Molecule. II. An SCF LCAO-MO Approach

Numerical Hartree-Fock lithium orbitals and a 1s exponential hydrogen orbital have been used as basis functions for a self-consistent field molecular orbital calculation of the electronic structure of the LiH molecule. The molecular orbitals were approximated as linear combinations of the atomic orbitals. Calculations were carried out at nine internuclear distances for both the ground state and the first excited state. Configuration interaction was included with the restriction that the 1σ molecular orbital remains filled. Comparison is made with the determinantal atomic orbital calculation reported in an earlier paper.