A CEPA2 Study of the H2?H2 Isotropic Potential Function

Abstract

A CEPA2 study of the DDl (Koide and Kihara 1974) conformation of two hydrogen molecules has been carried out using a basis set consisting of 102 independent gaussian functions to describe the interacting system. Calculations using a smal\er basis set indicate that this conformation provides a close approximation to the isotropic Vooo potential function. The study was carried out for intermolecular separations ranging from R = 2·0 to 15·0 a.u. keeping the H2 bond lengths fixed at r = 1 ·449 a.u. The wel\ depth was determined to be 104· 73/ih at Rm = 6·597 a.u. and the zero point crossing at Ro = 5·825 a.u.