Mahapatra, S. ; Sathyamurthy, N. (1997) Resonances in He + H2+→HeH+ + H reaction in three-dimensions: energy resolved total reaction probabilities by the time-dependent wave packet method The Journal of Chemical Physics, 107 (17). pp. 6621-6626. ISSN 0021-9606
Full text not available from this repository.
Official URL: http://aip.scitation.org/doi/abs/10.1063/1.474904
Related URL: http://dx.doi.org/10.1063/1.474904
Abstract
Vib-rotational state-selected and energy resolved total reaction probabilities for the title reaction in three dimensions are calculated on the McLaughlin–Thompson–Joseph–Sathyamurthy potential energy surface, by the time-dependent wave packet (WP) method for the total angular momentum J=0. The probabilities as obtained by the time-energy mapping of the reactive flux of the WP across a dividing surface in the asymptotic product channel reveal a large number of narrow resonances, in agreement with the time-independent quantum mechanical results available in the literature. While initial vibrational excitation of H2+ is shown, in general, to enhance the reaction probability considerably, in agreement with the experimental observations, rotational excitation has only a marginal influence.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| ID Code: | 103415 |
| Deposited On: | 01 Feb 2018 12:21 |
| Last Modified: | 01 Feb 2018 12:21 |
Repository Staff Only: item control page
