Publication: A comparative multi-property analysis of existing models for the He-N2 potential energy surface
All || By Area || By Year| Title | A comparative multi-property analysis of existing models for the He-N2 potential energy surface | Authors/Editors* | T. Stoecklin, A. Voronin, Ashok K. Dham, Jamie Sanchez-Fortún Stoker, Frederick R. W. McCourt |
|---|---|
| Where published* | Molecular Physics |
| How published* | Journal |
| Year* | 2008 |
| Volume | 106 |
| Number | 1 |
| Pages | 75-94 |
| Publisher | Taylor & Francis |
| Keywords | |
| Link | http://pdfserve.informaworld.com/Pdf/AddCoversheet?xml=/mnt/pdfserve/pdfserve/436983--791318316.xml |
| Abstract |
The ability of an improved version of a recent three-dimensional ab initio potential energy surface for the He-N2 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 (at a fixed N2 bond length of 2.0743 a0) has been used for the calculation of molecular beam scattering cross-sections using quantum close-coupling methods and 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 with those obtained from three other recent accurate two-dimensional representations of the He-N2 interaction. |
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