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Study of the Vibrational Predissociation of the NeBr 2 Complex by Computational Simulation Using the Trajectory Surface Hopping Method

Author

Listed:
  • Ernesto García-Alfonso

    (Instituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC), Universidad de La Habana, Ave. Salvador Allende No. 1110, Entre Boyeros e Infanta, Plaza, La Habana 10400, Cuba
    Current address: Molecular and Atomic Physics Department, Instituto Superior de Tecnologías y Ciencias Aplicadas, University of Havana, P.C. 6163, Habana 10400, Cuba.
    These authors contributed equally to this work.)

  • Maykel Márquez-Mijares

    (Instituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC), Universidad de La Habana, Ave. Salvador Allende No. 1110, Entre Boyeros e Infanta, Plaza, La Habana 10400, Cuba
    These authors contributed equally to this work.)

  • Jesús Rubayo-Soneira

    (Instituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC), Universidad de La Habana, Ave. Salvador Allende No. 1110, Entre Boyeros e Infanta, Plaza, La Habana 10400, Cuba
    These authors contributed equally to this work.)

  • Nadine Halberstadt

    (Université Toulouse 3 and CNRS, Laboratoire des Collisions, Agrégats et Réactivité, IRSAMC, 118 Route de Narbonne, CEDEX 09, F-31062 Toulouse, France
    These authors contributed equally to this work.)

  • Kenneth C. Janda

    (Department of Chemistry, University of California, Irvine, CA 92697, USA
    These authors contributed equally to this work.)

  • Craig C. Martens

    (University of California, Irvine, CA 92697-2025, USA
    These authors contributed equally to this work.)

Abstract

The vibrational predissociation of NeBr 2 has been studied using a variety of theoretical and experimental methods, producing a large number of results. It is therefore a useful system for comparing different theoretical methods. Here, we apply the trajectory surface hopping (TSH) method that consists of propagating the dynamics of the system on a potential energy surface (PES) corresponding to quantum molecular vibrational states with possibility of hopping towards other surfaces until the van der Waals bond dissociates. This allows quantum vibrational effects to be added to a classical dynamics approach. We have also incorporated the kinetic mechanism for a better compression of the evolution of the complex. The novelty of this work is that it allows us to incorporate all the surfaces for ( v = 16 , 17 , … , 29 ) into the dynamics of the system. The calculated lifetimes are similar to those previously reported experimentally and theoretically. The rotational distribution, the rotational energy and j m a x are in agreement with other works, providing new information for this complex.

Suggested Citation

  • Ernesto García-Alfonso & Maykel Márquez-Mijares & Jesús Rubayo-Soneira & Nadine Halberstadt & Kenneth C. Janda & Craig C. Martens, 2020. "Study of the Vibrational Predissociation of the NeBr 2 Complex by Computational Simulation Using the Trajectory Surface Hopping Method," Mathematics, MDPI, vol. 8(11), pages 1-17, November.
    • Handle: RePEc:gam:jmathe:v:8:y:2020:i:11:p:2029-:d:445032
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