Ghosh, Sandip ; Sharma, Rahul ; Adhikari, Satrajit ; Varandas, Antonio J.C. (2017) Coupled 3D time-dependent quantum wave-packet study of the O + OH reaction in hyperspherical coordinates on the CHIPR potential energy surface Chemical Physics Letters, 675 . pp. 85-91. ISSN 0009-2614
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Official URL: http://doi.org/10.1016/j.cplett.2017.03.003
Related URL: http://dx.doi.org/10.1016/j.cplett.2017.03.003
Abstract
We report quantum dynamics calculations of the O + OH → H + O2 reaction on the CHIPR and DMBE IV potential energy surfaces (PESs) for ground-state HO2 using the 3D time-dependent wavepacket formalism based on hyperspherical coordinates. Reaction probabilities for J=0 are calculated for several initial rovibrational states of the OH radical (v=0; j =0–5). The J-shifting approximation is used to obtain initial state selected rate-coefficients in the range 0–400 K. Total and state-to-state rate-coefficients are predicted in good agreement with recent experimental studies and theoretical calculations.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 136046 |
| Deposited On: | 20 May 2025 05:53 |
| Last Modified: | 20 May 2025 05:53 |
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