Potential energy surface for interactions between N2 and He: Ab initio calculations, analytic fits, and second virial coefficients

Ching Han Hu, Ajit J. Thakkar

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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 languageEnglish
Pages (from-to)2541-2547
Number of pages7
JournalJournal of Chemical Physics
Volume104
Issue number7
DOIs
Publication statusPublished - 1996 Jan 1

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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