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Benchmarking an improved statistical adiabatic channel model for competing inelastic and reactive processes.
- Source :
-
The Journal of chemical physics [J Chem Phys] 2021 Sep 14; Vol. 155 (10), pp. 104302. - Publication Year :
- 2021
-
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 <subscript>2</subscript> + H <superscript>+</superscript> , HD + H <superscript>+</superscript> , SH <superscript>+</superscript> + H, and CH <superscript>+</superscript> + 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.
Details
- Language :
- English
- ISSN :
- 1089-7690
- Volume :
- 155
- Issue :
- 10
- Database :
- MEDLINE
- Journal :
- The Journal of chemical physics
- Publication Type :
- Academic Journal
- Accession number :
- 34525820
- Full Text :
- https://doi.org/10.1063/5.0062388