Publication: A comparative multi-property analysis of existing models for the He-N2 potential energy surface

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Title	A comparative multi-property analysis of existing models for the He-N2 potential energy surface
Authors/Editors*	T. Stoecklin, A. Voronin, A. K. Dham, J. Sanchez-Fortun Stoker, F.R.W. McCourt
Where published*	J. Chem. Phys
How published*	Journal
Year*	2007
Volume	-1
Number	-1
Pages
Publisher
Keywords
Link
Abstract	The ability of an improved version of a recent three-dimensional ab initio potential energy surface for the He-H2 interaction [Phys. Rev. A 66, 042703 (2002)], determined from high-level coupled-cluster calculations (including full singles and doubles, perturbative triples, and Brueckner orbitals), to predict scattering cross sections and various bulk gas mixture properties is tested. The full three-dimensional potential energy surface has been employed for the calculation of vibrational relaxation rates, and a two-dimensional version (as a fixed N2 bond length of 2.0743 a0) has been usded for the calculation of bulk gas phenomena using classical trajectory methods. The results obtained from the two-dimensional version of the present potential energy surface are compared to those obtained for three other recent and accurate two-dimensional representations of the He-N2 interaction.