Theoretical investigation of the H + HD → D + H2 chemical reaction for astrophysical applications: a state-to-state quasi-classical study
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 h...
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| Main Authors: | , , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
25 August 2020
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| In: |
The journal of chemical physics
Year: 2020, Volume: 153, Issue: 8 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0017697 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/5.0017697 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/5.0017697 
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| Author Notes: | Duncan Bossion, Steve Ndengué, Hans-Dieter Meyer, Fabien Gatti, and Yohann Scribano |
| Summary: | 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. |
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| Item Description: | Im Titel ist die Ziffer "2" tiefgestellt Gesehen am 13.10.2020 |
| Physical Description: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0017697 |