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Photofragmentation dynamics study of ArBr\(_2\) \((v=16,\ldots ,25)\) using two theoretical methods: trajectory surface hopping and quasiclassical trajectories

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Abstract

The vibrational predissociation of van der Waals complexes has been the object of study using a wide range of theoretical and experimental methods, producing a large number of results. We focus here on the ArBr\(_2\) (\(v=16,\ldots ,25\)) system. For its study, we employ two important theoretical methods: the trajectory surface hopping (TSH) and the quasiclassical trajectory method (QCTM). In the first case, the dynamics of the system are reproduced on a potential energy surface (PES) corresponding to quantum molecular vibrational states. The possibility of hopping to other vibrational surfaces is also included, which can then lead to van der Waals bond dissociation. On the other hand, the second case consists of propagating the dynamics over a single potential energy surface. We incorporate the kinetic mechanism into the TSH method for better comparison of the evolution of the complex. Both methods allow us to study the dynamical behavior of the ArBr\(_2\) as well as several observables. We compute the lifetime, exit channel, rotational energy, and maximum angular momentum (\(j_{max}\)) of Br\(_2\). We compare our results with previous experimental and theoretical work and also report new results for cases that have not previously been considered.

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Data Availability Statement

This manuscript has data included as electronic supplementary material.

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Acknowledgements

- CCM acknowledges stimulating discussions at the UCI Liquid Theory Lunch (LTL) and the Telluride Science Research Center (TSRC) and support by the US National Science Foundation under grant CHE-1764209 - The authors would also like to thank Advanced Computational Team at Instituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC) for the support provided during the realization of this work. - EGA, MMM, and JRS would like to thank NA223LH-INSTEC-003 project from InSTEC-UH. EGA thanks the Université Fédérale Toulouse Midi-Pyrénées for financial support through the “Chaires d’Attractivité 2014” Programme IMDYNHE.

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Authors and Affiliations

  1. Instituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC), Universidad de La Habana, Ave. Salvador Allende 1110,Plaza de la Revolución, Habana, 10400, Cuba

    Ernesto García-Alfonso, Maykel Márquez-Mijares & Jesús Rubayo-Soneira

  2. Université Toulouse 3 and CNRS Laboratoire des Collisions Agrégats et Réactivité IRSAMC, 118 Route de Narbonne, F-31062, Toulouse, Cedex 09, France

    Ernesto García-Alfonso & Nadine Halberstadt

  3. Department of Chemistry, University of California, Irvine, CA, 92697-2025, USA

    Kenneth C. Janda & Craig C. Martens

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  1. Ernesto García-Alfonso
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All the authors were involved in the preparation of the manuscript and contributed equally to this work. All the authors have read and approved the final manuscript.

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Correspondence to Jesús Rubayo-Soneira.

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García-Alfonso, E., Márquez-Mijares, M., Rubayo-Soneira, J. et al. Photofragmentation dynamics study of ArBr\(_2\) \((v=16,\ldots ,25)\) using two theoretical methods: trajectory surface hopping and quasiclassical trajectories. Eur. Phys. J. D 76, 79 (2022). https://doi.org/10.1140/epjd/s10053-022-00392-9

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