Abstract
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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Acknowledgements
The results incorporated in this publication have received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement n\(^o\)898663. This study has been (partially) supported through the EUR grant NanoX n\(^\circ\) ANR-17-EURE-0009 in the framework of the Programme des Investissements d’Avenir. The work was partially supported by the Montpellier Advanced Knowledge Institute on Transitions (MAK’IT) within its Visiting Scientist programme.
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Freixas-Lemus, V.M., Martínez-Mesa, A. & Uranga-Piña, L. Quasi-classical trajectory study of F + HCl reactive scattering at hyperthermal collision energies. Eur. Phys. J. Spec. Top. 232, 1945–1960 (2023). https://doi.org/10.1140/epjs/s11734-023-00945-y
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DOI: https://doi.org/10.1140/epjs/s11734-023-00945-y