A Transition State Resonance Radically Reshapes Angular Distributions of the <i>F</i> + <i>H</i><sub>2</sub> → <i>FH</i>(<i>v</i><sub>f</sub> = 3) + <i>H</i> Reaction in the 62–102 meV Energy Range
Reactive angular distributions of the benchmark <i>F</i> + <i>H</i> <sub>2</sub>(<i>v</i> <sub>i</sub> = 0) → <i>FH</i>(<i>v</i> <sub>f</sub> = 3) + <i>H</i> reaction show unusual propensity toward small scattering angles, a subject of a long debate in the literature. We use Regge trajectories to quantify the resonance contributions to state-to-state differential cross sections. Conversion to complex energy poles allows us to attribute the effect almost exclusively to a transition state resonance, long known to exist in the <i>F</i> + <i>H</i> <sub>2</sub> system and its isotopic variant <i>F</i> + <i>HD</i>. For our detailed analysis of angular scattering we employ the package DCS_Regge, recently developed for the purpose [Akhmatskaya E.; Sokolovski D.Comput. Phys. Commun.2022, 277, 108370].
Authors
- D. Sokolovski
- Dario De Fazio (ORCID: https://orcid.org/0000-0002-6847-6844)
- Elena Akhmatskaya (ORCID: https://orcid.org/0000-0002-5136-7991)
Institutions
- Ikerbasque (ES)
- University of the Basque Country (ES)
- Basque Center for Applied Mathematics (ES)
- Institute of Structure of Matter (IT)
Publication Details
- Journal
- ACS Physical Chemistry Au
- Published
- 2025-02-04
- DOI
- https://doi.org/10.1021/acsphyschemau.4c00096
- Citations
- 1
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 1.25
Funders
- Ministerio de Ciencia, Innovación y Universidades
- Eusko Jaurlaritza
- European Regional Development Fund