https://doi.org/10.1140/epjd/s10053-022-00392-9
Topical Review - Atomic and Molecular Collisions
Photofragmentation dynamics study of ArBr
using two theoretical methods: trajectory surface hopping and quasiclassical trajectories
1
Instituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC), Universidad de La Habana, Ave. Salvador Allende 1110,Plaza de la Revolución, 10400, Habana, Cuba
2
Université Toulouse 3 and CNRS Laboratoire des Collisions Agrégats et Réactivité IRSAMC, 118 Route de Narbonne, F-31062, Toulouse, Cedex 09, France
3
Department of Chemistry, University of California, 92697-2025, Irvine, CA, USA
Received:
23
December
2021
Accepted:
23
March
2022
Published online:
6
May
2022
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 (
) 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 as well as several observables. We compute the lifetime, exit channel, rotational energy, and maximum angular momentum (
) of Br. We compare our results with previous experimental and theoretical work and also report new results for cases that have not previously been considered.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022
