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A Transition State Resonance Radically Reshapes Angular Distributions of the F + H 2 → FH(v f = 3) + H Reaction in
Dmitri Sokolovski1,2,3, Dario De Fazio4, Elena Akhmatskaya2,5
1Departmento de Química-Física Química-Física, Universidad del País Vasco, UPV/EHU, 48940 Leioa, Spain.
Abstract:
Reactive angular distributions of the benchmark F + H 2(v i = 0) → FH(v f = 3) + H 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 F + H 2 system and its isotopic variant F + HD. 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].
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