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

Ernesto García-Alfonso, Maykel Márquez-Mijares, Jesús Rubayo-Soneira, Nadine Halberstadt, Kenneth C. Janda and Craig C. Martens
Additional contact information
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
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
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
Nadine Halberstadt: Université Toulouse 3 and CNRS, Laboratoire des Collisions, Agrégats et Réactivité, IRSAMC, 118 Route de Narbonne, CEDEX 09, F-31062 Toulouse, France
Kenneth C. Janda: Department of Chemistry, University of California, Irvine, CA 92697, USA
Craig C. Martens: University of California, Irvine, CA 92697-2025, USA

Mathematics, 2020, vol. 8, issue 11, 1-17

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.

Keywords: trajectory surface hopping; kinetic mechanism (search for similar items in EconPapers)
JEL-codes: C (search for similar items in EconPapers)
Date: 2020
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
https://www.mdpi.com/2227-7390/8/11/2029/pdf (application/pdf)
https://www.mdpi.com/2227-7390/8/11/2029/ (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:gam:jmathe:v:8:y:2020:i:11:p:2029-:d:445032

Access Statistics for this article

Mathematics is currently edited by Ms. Emma He

More articles in Mathematics from MDPI
Bibliographic data for series maintained by MDPI Indexing Manager ().