Artículo
Trajectory-based modelling of the quantum dynamics of vibrational predissociation: Application to the Ar ⋯Br2v=24 complex
Fecha de publicación:
01/2020
Editorial:
Elsevier Science
Revista:
Chemical Physics
ISSN:
0301-0104
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
The quantum dynamics of vibrational predissociation of the Ar ⋯Br2 triatomic molecule is described within a trajectory-based framework. The Br2 stretching mode is mapped into a set of classical (coupled) harmonic oscillators, associated to each vibrational state of the diatomic molecule. The time evolution of the molecular wave packet along the dissociation coordinate is described within the hydrodynamical formulation of quantum mechanics, specifically using the interacting trajectory representation. The relatively small number of interacting trajectories required to attain numerical convergence (N=100), makes the present model very appealing in comparison with other trajectory-based methods. The underlying parameterisation of the density was found to represent accurately the evolution of the projection of the molecular wave packet along the van der Waals mode, from the ground vibrational state into the continuum. The computed lifetime of the predissociating level and the population dynamics are in very good agreement with those observed experimentally.
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Articulos(SEDE CENTRAL)
Articulos de SEDE CENTRAL
Articulos de SEDE CENTRAL
Citación
Acosta Matos, J. C.; Martinez Mesa, Aliezer; Uranga Piña, Llinersy; Trajectory-based modelling of the quantum dynamics of vibrational predissociation: Application to the Ar ⋯Br2v=24 complex; Elsevier Science; Chemical Physics; 529; 1-2020; 1-7
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