Work

A Transition State Resonance Radically Reshapes Angular Distributions of the F + H2 → FH(vf = 3) + H Reaction in the 62–102 meV Energy Range

Year: 2025

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide 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 ].

Source: ACS Physical Chemistry Au

DOI: 10.1021/acsphyschemau.4c00096

Authors: Dmitri Sokolovski, Dario De Fazio, Elena Akhmatskaya

Institutions: Ikerbasque, University of the Basque Country, Institute of Structure of Matter, National Research Council, Basque Center for Applied Mathematics

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $3,500