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Accuracy of recent potential energy surfaces for the He- N2 interaction. II. Molecular beam scattering and bulk gas relaxation phenomena

Lookup NU author(s): Jamie Sanchez-Fortun Stoker, Professor Alan Dickinson

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Abstract

A new semiempirical exchange-Coulomb model potential energy surface for the N2 -He interaction was reported recently [A. K. Dham, J. Chem. Phys. 127, 054302 (2007)] and, using it, the temperature dependence of bulk gas properties of N2 -He mixtures, such as the second virial coefficient and traditional transport phenomena, most of which depend primarily on the isotropic component of the interaction potential energy surface, was determined. Values of these properties, along with values calculated using two high-quality ab initio potential energy surfaces [C.-H. Hu and A. J. Thakkar, J. Chem. Phys. 104, 2541 (1996); K. Patel, ibid 119, 909 (2003)] were compared critically to available experimental data. The present paper reports on the ability of the same three potential energy surfaces to predict state-to-state and total differential cross sections, total integral cross sections, and the temperature dependence of bulk gas relaxation phenomena (including magnetic field effects on transport coefficients). While all three potential energy surfaces give total differential and higher speed integral scattering results that fall within the experimental uncertainties, integral scattering results and state-to-state differential cross section measurements consistently exceed the calculated values. All three surfaces give similar agreement with the relaxation properties of N2 -He binary mixtures, with the semiempirical exchange-Coulomb model potential energy surface giving slightly better overall agreement with experiment than the two ab initio potential energy surfaces. © 2008 American Institute of Physics.

Publication metadata

Author(s): Sanchez-Fortun Stoker J, Dham AK, McCourt FRW, Dickinson AS

Publication type: Article

Publication status: Published

Journal: Journal of Chemical Physics

Year: 2008

Volume: 128

Issue: 21

Print publication date: 01/01/2008

ISSN (print): 0021-9606

ISSN (electronic): 1089-7690

Publisher: American Institute of Physics

URL: http://dx.doi.org/10.1063/1.2928805

DOI: 10.1063/1.2928805

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