A CEPA2 study of the H2-H2 isotropic potential function

A CEPA2 study of the DD1 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 smaller basis set indicate that this conformation provides a close approximation to the isotropic V000 potential function. The study was carried out for intermolecular separations ranging from R = 2·0 to 15·0 a.u. keeping the H2 bondlengths fixed at r=1·449 a.u. The well depth was determined to be 104·73 μh at Rm = 6·597 a.u. and the zero point crossing at RO = 5·825 a.u. 29 refs., 1 fig., 5 tabs