Inelastic collisions and elementary chemical reactions proceeding through the formation and subsequent decay of an intermediate collision complex, with an associated deep well on the potential energy surface, pose a challenge for accurate fully quantum mechanical approaches, such as the close-coupling method. In this study, we report on the theoretical prediction of temperature-dependent state-to-state rate coefficients for these complex-mode processes, using a statistical quantum method. This statistical adiabatic channel model is benchmarked by a direct comparison using accurate rate coefficients from the literature for a number of systems (H2 + H+, HD + H+, SH+ + H, and CH+ + H) of interest in astrochemistry and astrophysics. For all of the systems considered, an error of less than factor 2 was found, at least for the dominant transitions and at low temperatures, which is sufficiently accurate for applications in the above mentioned disciplines.
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14 September 2021
Research Article|
September 14 2021
Benchmarking an improved statistical adiabatic channel model for competing inelastic and reactive processes
Maarten Konings
;
Maarten Konings
a)
1
KU Leuven, Division of Quantum Chemistry and Physical Chemistry, Department of Chemistry
, Celestijnenlaan 200F, 3001 Leuven, Belgium
a)Author to whom correspondence should be addressed: [email protected]
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Benjamin Desrousseaux
;
Benjamin Desrousseaux
2
Université de Rennes 1, CNRS, IPR (Institut de Physique de Rennes) - UMR 6251
, F-35000 Rennes, France
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François Lique
;
François Lique
2
Université de Rennes 1, CNRS, IPR (Institut de Physique de Rennes) - UMR 6251
, F-35000 Rennes, France
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Jérôme Loreau
Jérôme Loreau
1
KU Leuven, Division of Quantum Chemistry and Physical Chemistry, Department of Chemistry
, Celestijnenlaan 200F, 3001 Leuven, Belgium
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Maarten Konings
1,a)
Benjamin Desrousseaux
2
François Lique
2
Jérôme Loreau
1
1
KU Leuven, Division of Quantum Chemistry and Physical Chemistry, Department of Chemistry
, Celestijnenlaan 200F, 3001 Leuven, Belgium
2
Université de Rennes 1, CNRS, IPR (Institut de Physique de Rennes) - UMR 6251
, F-35000 Rennes, France
a)Author to whom correspondence should be addressed: [email protected]
J. Chem. Phys. 155, 104302 (2021)
Article history
Received:
July 05 2021
Accepted:
August 23 2021
Citation
Maarten Konings, Benjamin Desrousseaux, François Lique, Jérôme Loreau; Benchmarking an improved statistical adiabatic channel model for competing inelastic and reactive processes. J. Chem. Phys. 14 September 2021; 155 (10): 104302. https://doi.org/10.1063/5.0062388
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