Repulsive Interactions for LiH

Abstract

The cohesive energy, inter-ionic distance, and compressibility have been obtained for the LiH crystal employing a point-ion model with repulsive two-body interactions calculated by the Heitler-London method. Results are presented and compared for screened hydrogenic, two-electron open-shell, and Hartree-Fock wave functions for the ${\mathrm{Li}}^{+}$ and ${\mathrm{H}}^{-}$ ions. Interactions obtained by a semiclassical method of calculation are also presented and compared with the diatomic quantum-mechanical results.