Abstract
An ab initio potential energy surface (PES) for the interaction of rigid N2 with He is calculated by supermolecular fourth-order Møller-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.
Original language | English |
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Pages (from-to) | 2541-2547 |
Number of pages | 7 |
Journal | Journal of Chemical Physics |
Volume | 104 |
Issue number | 7 |
DOIs | |
Publication status | Published - 1996 Jan 1 |
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry