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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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Hauptverfasser: Bossion, Duncan (Verfasst von) , Ndengué, Steve (Verfasst von) , Meyer, Hans-Dieter (Verfasst von) , Gatti, Fabien (Verfasst von) , Scribano, Yohann (Verfasst von)
Dokumenttyp: Article (Journal)
Sprache:Englisch
Veröffentlicht: 25 August 2020
In: The journal of chemical physics
Year: 2020, Jahrgang: 153, Heft: 8
ISSN:1089-7690
DOI:10.1063/5.0017697
Online-Zugang:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/5.0017697
Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/5.0017697
Volltext
Verfasserangaben:Duncan Bossion, Steve Ndengué, Hans-Dieter Meyer, Fabien Gatti, and Yohann Scribano
Beschreibung
Zusammenfassung: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.
Beschreibung:Im Titel ist die Ziffer "2" tiefgestellt
Gesehen am 13.10.2020
Beschreibung:Online Resource
ISSN:1089-7690
DOI:10.1063/5.0017697

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