English

Benchmarking an improved statistical adiabatic channel model for competing inelastic and reactive processes

Chemical Physics 2022-06-10 v1

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.

Keywords

Cite

@article{arxiv.2204.06994,
  title  = {Benchmarking an improved statistical adiabatic channel model for competing inelastic and reactive processes},
  author = {Maarten Konings and Benjamin Desrousseaux and François Lique and Jérôme Loreau},
  journal= {arXiv preprint arXiv:2204.06994},
  year   = {2022}
}

Comments

11 pages, 5 figures

R2 v1 2026-06-24T10:48:13.515Z