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

Ching Han Hu, Ajit J. Thakkar

Research output: Contribution to journalArticle

27 Citations (Scopus)

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

Fingerprint

Potential energy surfaces
virial coefficients
potential energy
interactions
Anisotropy
perturbation theory
anisotropy

All Science Journal Classification (ASJC) codes

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

Cite this

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Potential energy surface for interactions between N2 and He : Ab initio calculations, analytic fits, and second virial coefficients. / Hu, Ching Han; Thakkar, Ajit J.

In: Journal of Chemical Physics, Vol. 104, No. 7, 01.01.1996, p. 2541-2547.

Research output: Contribution to journalArticle

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