A CEPA2 Study of the H2?H2 Isotropic Potential Function
Open Access
- 1 January 1989
- journal article
- research article
- Published by CSIRO Publishing in Australian Journal of Physics
- Vol. 42 (1) , 47-58
- https://doi.org/10.1071/ph890047
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.Keywords
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