POTENTIAL ENERGY SURFACE FOR INTERACTIONS BETWEEN N-2 AND HE - AB INITIO CALCULATIONS, ANALYTIC FITS, AND SECOND VIRIAL COEFFICIENTS

摘要

An ab initio potential energy surface (PES) for the interaction of rigid N-2 with He is calculated by supermolecular fourth-order Moller-Plesset perturbation theory. The computations involve full counterpoise corrections and large basis sets including bond functions. The 61 ab initio points on the PES are fitted to a 21-parameter algebraic form with an average absolute error of 0.39% and a maximum error less than 1.2%. The characteristics of the fitted PES are compared with those of previous surfaces. Unlike the older surfaces, our PES has the anisotropy thought to be required for a proper description of experimental data. Pressure second virial coefficients are calculated from our surface and compared with experimental values. (C) 1996 American Institute of Physics. [References: 43]