Coupled 3D time-dependent quantum wave-packet study of the O+OH reaction in hyperspherical coordinates on the CHIPR potential energy surface
[Display omitted] •Reactive scattering calculations for the O+OH reaction has been performed.•3D time-dependent wave packet formalism based on hyperspherical coordinates is used.•J-shifting scheme is employed to calculate thermal rate constants.•The thermal rate constants show good agreement with th...
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| Published in | Chemical physics letters Vol. 675; pp. 85 - 91 |
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| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
01.05.2017
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| Subjects | |
| Online Access | Get full text |
| ISSN | 0009-2614 1873-4448 |
| DOI | 10.1016/j.cplett.2017.03.003 |
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| Abstract | [Display omitted]
•Reactive scattering calculations for the O+OH reaction has been performed.•3D time-dependent wave packet formalism based on hyperspherical coordinates is used.•J-shifting scheme is employed to calculate thermal rate constants.•The thermal rate constants show good agreement with the experimental measurements and previous theoretical calculations.
We report quantum dynamics calculations of the O+OH→H+O2 reaction on the CHIPR (Varandas, 2013) and DMBE IV (Pastrana et al., 1990) 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 0–400K. Total and state-to-state rate-coefficients are predicted in good agreement with recent experimental studies and theoretical calculations. |
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| AbstractList | [Display omitted]
•Reactive scattering calculations for the O+OH reaction has been performed.•3D time-dependent wave packet formalism based on hyperspherical coordinates is used.•J-shifting scheme is employed to calculate thermal rate constants.•The thermal rate constants show good agreement with the experimental measurements and previous theoretical calculations.
We report quantum dynamics calculations of the O+OH→H+O2 reaction on the CHIPR (Varandas, 2013) and DMBE IV (Pastrana et al., 1990) 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 0–400K. Total and state-to-state rate-coefficients are predicted in good agreement with recent experimental studies and theoretical calculations. |
| Author | Varandas, António J.C. Sharma, Rahul Ghosh, Sandip Adhikari, Satrajit |
| Author_xml | – sequence: 1 givenname: Sandip surname: Ghosh fullname: Ghosh, Sandip organization: Department of Physical Chemistry, Indian Association for the Cultivation of Science, 2A & 2B Raja S. C. Mullick Road, Jadavpur, Kolkata 700032, West Bengal, India – sequence: 2 givenname: Rahul surname: Sharma fullname: Sharma, Rahul organization: Department of Chemistry, St. Xaviers’ College, Kolkata 700016, West Bengal, India – sequence: 3 givenname: Satrajit surname: Adhikari fullname: Adhikari, Satrajit email: pcsa@iacs.res.in organization: Department of Physical Chemistry, Indian Association for the Cultivation of Science, 2A & 2B Raja S. C. Mullick Road, Jadavpur, Kolkata 700032, West Bengal, India – sequence: 4 givenname: António J.C. surname: Varandas fullname: Varandas, António J.C. email: varandas@uc.pt organization: Departamento de Química and Centro de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal |
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| Keywords | Triatomic reaction dynamics Hyperspherical coordinates Time dependent wave packet approach J-shifting approximation O+OH reaction |
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•Reactive scattering calculations for the O+OH reaction has been performed.•3D time-dependent wave packet formalism based on hyperspherical... |
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| SubjectTerms | Hyperspherical coordinates J-shifting approximation O + OH reaction Time dependent wave packet approach Triatomic reaction dynamics |
| Title | Coupled 3D time-dependent quantum wave-packet study of the O+OH reaction in hyperspherical coordinates on the CHIPR potential energy surface |
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