Accuracy of recent potential energy surfaces for the He-N2 interaction. I. Virial and bulk transport coefficients.
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 et al. [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)].
Dham
Ashok K
AK
Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.
McCourt
Frederick R W
FR
Dickinson
Alan S
AS