Theoretical investigation of the H + HD → D + H2 chemical reaction for astrophysical applications: A state-to-state quasi-classical study.
In: Journal of Chemical Physics, Jg. 153 (2020-08-28), Heft 8, S. 1-6
Online
academicJournal
Zugriff:
We report a large set of state-to-state rate constants for the H + HD reactive collision, using Quasi-Classical Trajectory (QCT) simulations on the accurate H3 global potential energy surface of Mielke et al. [J. Chem. Phys. 116, 4142 (2002)]. High relative collision energies (up to ≈56 000 K) and high rovibrational levels of HD (up to ≈50 000 K), relevant to various non thermal equilibrium astrophysical media, are considered. We have validated the accuracy of our QCT calculations with a new efficient adaptation of the Multi Configuration Time Dependent Hartree (MCTDH) method to compute the reaction probability of a specific reactive channel. Our study has revealed that the high temperature regime favors the production of H2 in its highly rovibrationnally excited states, which can de-excite radiatively (cooling the gas) or collisionally (heating the gas). Those new state-to-state QCT reaction rate constants represent a significant improvement in our understanding of the possible mechanisms leading to the destruction of HD by its collision with a H atom. [ABSTRACT FROM AUTHOR]
Titel: |
Theoretical investigation of the H + HD → D + H2 chemical reaction for astrophysical applications: A state-to-state quasi-classical study.
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Autor/in / Beteiligte Person: | Bossion, Duncan ; Ndengué, Steve ; Meyer, Hans-Dieter ; Gatti, Fabien ; Scribano, Yohann |
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Zeitschrift: | Journal of Chemical Physics, Jg. 153 (2020-08-28), Heft 8, S. 1-6 |
Veröffentlichung: | 2020 |
Medientyp: | academicJournal |
ISSN: | 0021-9606 (print) |
DOI: | 10.1063/5.0017697 |
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