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Accuracy of recent potential energy surfaces for the He- N2 interaction. I. Virial and bulk transport coefficients

Lookup NU author(s): Professor Alan Dickinson

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Abstract

A new exchange-Coulomb semiempirical model potential energy surface for the He- N2 interaction has been developed. Together with two recent high-level ab initio potential energy surfaces, it has been tested for the reliability of its predictions of second-virial coefficients and bulk transport phenomena in binary mixtures of He and N2. The agreement with the relevant available measurements is generally within experimental uncertainty for the exchange-Coulomb surface and the ab initio surface of Patel [J. Chem. Phys. 119, 909 (2003)], but with slightly poorer agreement for the earlier ab initio surface of Hu and Thakkar [J. Chem. Phys. 104, 2541 (1996)]. © 2007 American Institute of Physics.

Publication metadata

Author(s): Dham AK, McCourt FRW, Dickinson AS

Publication type: Article

Publication status: Published

Journal: Journal of Chemical Physics

Year: 2007

Volume: 127

Issue: 5

ISSN (print): 0021-9606

ISSN (electronic): 1089-7690

Publisher: American Institute of Physics

URL: http://dx.doi.org/10.1063/1.2753483

DOI: 10.1063/1.2753483

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