Nonempirical molecular orbital calculations for hydrogen bonded molecular solids: Molecular dipole and quadrupole moments for solid HF and HCl

Abstract

A b initio SCF calculations, using the SCF perturbative method proposed by O’Shea and Santry, with a 3-21G basis set are reported by solid HF and HCl. It is found that the convergence of the perturbative series is slightly better than that for the corresponding CNDO theory. The calculated changes in the molecular dipole and quadrupole moments, induced by the crystal interactions, are found to be about 20% of their free molecule values.