151. Benchmarking an improved statistical adiabatic channel model for competing inelastic and reactive processes.
- Author
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Konings, Maarten, Desrousseaux, Benjamin, Lique, François, and Loreau, Jérôme
- Subjects
QUASIMOLECULES ,POTENTIAL energy surfaces ,INELASTIC collisions ,ASTROPHYSICS ,CHEMICAL reactions - Abstract
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 (H
2 + 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. [ABSTRACT FROM AUTHOR]- Published
- 2021
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