Publication: Accuracy of recent potential energy surfaces for the HeâN2 interaction. II. Molecular beam scattering and bulk gas relaxation phenomena
All || By Area || By Year| Title | Accuracy of recent potential energy surfaces for the HeâN2 interaction. II. Molecular beam scattering and bulk gas relaxation phenomena | Authors/Editors* | Jamie Sanchez-Fortún Stoker, Ashok K. Dham, Frederick R. W. McCourt, Alan S. Dickinson |
|---|---|
| Where published* | Journal of Chemical Physics |
| How published* | Journal |
| Year* | 2008 |
| Volume | 128 |
| Number | 21 |
| Pages | 214309 |
| Publisher | American Institute of Physics |
| Keywords | |
| Link | http://scitation.aip.org/vsearch/servlet/VerityServlet?KEY=JCPSA6&ONLINE=YES&smode=strresults&sort=chron&maxdisp=25&threshold=0&possible1=Sanchez-Fortun&possible1zone=author&OUTLOG=NO&viewabs=JCPSA6&key=DISPLAY&docID=1&page=1&chapter=0 |
| Abstract |
A new semiempirical exchange-Coulomb model potential energy surface for the N2âHe interaction was reported recently [A. K. Dham et al., J. Chem. Phys. 127, 054302 (2007)] and, using it, the temperature dependence of bulk gas properties of N2âHe 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 et al., 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 N2âHe 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. |
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