https://doi.org/10.1140/epjs/s11734-023-00945-y
Regular Article
Quasi-classical trajectory study of F + HCl reactive scattering at hyperthermal collision energies
1
Departamento de Ciencia y Tecnologia, Universidad Nacional de Quilmes/CONICET, B1876BXD, Bernal, Argentina
2
DynAMoS (Dynamical Processes in Atomic and Molecular Systems), Facultad de Física, Universidad de la Habana, San Lázaro y L, 10400, Havana, Cuba
3
Laboratoire Collisions Agrégats Réactivité (FeRMI), Université Toulouse III-Paul Sabatier, UMR 5589, 31062, Toulouse Cedex 09, France
4
Laboratoire Univers et Particules de Montpellier, Université de Montpellier, UMR-CNRS5299, 34095, Montpellier Cedex, France
Received:
21
January
2023
Accepted:
2
July
2023
Published online:
2
August
2023
We present quasi-classical trajectory calculations of the F + HCl reactive scattering, for total angular momentum equal zero and using a London–Eyring–Polanyi–Sato potential energy surface specifically developed for the title reaction. The reactive dynamics is investigated for a wide range of collision energies, from subthermal velocities up to kinetic energies significantly exceeding the dissociation energy of the reactant molecule. We focus here on the light- and heavy-atom exchange probability and mechanisms at hyperthermal collision velocities, whereas low-energy collisions (which dominate the evaluation of the reaction rate constant) are used for the purpose of validating the current implementation of the quasi-classical trajectory method in a symmetrical hyperspherical configuration space. In spite of the limitations of the potential energy surface, the present methodology yields reaction probabilities in agreement with previous experimental and theoretical results. The computed branching probabilities among the different reaction channels exhibit a mild dependence on the initial vibrational state of the diatomic molecule. Conversely, they show a marked sensitivity to the value of the impact angle, which becomes more pronounced for increasing collision energies.
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© The Author(s), under exclusive licence to EDP Sciences, Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
