Electronic Structure of LiH. III. The Knipp Wave Function

Abstract

The electronic energy and dipole moment of lithium hydride have been computed from a 10-term wave function which used orbitals of the James and Coolidge type (excluding terms containing interelectronic distances) for the valence electrons. The best energy obtained was —217.133 ev. The dipole moment was computed to be —5.574D (hydrogen negative), significantly close to the —6.04D obtained previously from a 6 structure valence-bond calculation based on Slater orbitals.