Joseph, Tomi ; Sathyamurthy, N. (1987) Dynamics of the endothermic reaction He+H+2→HeH++H on an accurate ab initio potential-energy surface Journal of Chemical Physics, 86 (2). pp. 704-714. ISSN 0021-9606
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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v86/i2/p704_s...
Related URL: http://dx.doi.org/10.1063/1.452273
Abstract
We report herein a successful analytic fit of the ab initio potential-energy surface of McLaughlin and Thompson for the ground state HeH+2 system and also the results of a three-dimensional quasiclassical trajectory study of the exchange reaction over a wide range of vibrational states and relative translational energies of the reactants. While there is good agreement between theory and experiment in many respects, there are some quantitative discrepancies remaining with respect to some of the experimental results.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| Keywords: | Potential Energy Surfaces; Chemical Reaction Kinetics; Hydrogen Ions; Helium; ab Initio Calculations |
| ID Code: | 43926 |
| Deposited On: | 17 Jun 2011 13:25 |
| Last Modified: | 20 Jun 2011 08:02 |
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