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Updated: Oct 20, 2025

Experimental Methods for Investigation of Shape Memory Based Elastocaloric Cooling Processes and Model Validation
Published on: May 2, 2016
Benchmarking an improved statistical adiabatic channel model for competing inelastic and reactive processes
Maarten Konings1, Benjamin Desrousseaux2, François Lique2
1KU Leuven, Division of Quantum Chemistry and Physical Chemistry, Department of Chemistry, Celestijnenlaan 200F, 3001 Leuven, Belgium.
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 (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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