Wave packet study of the UV photodissociation of the Ar<sub>2</sub>HBr complex - Archive ouverte HAL
Article Dans Une Revue The Journal of Chemical Physics Année : 2005

Wave packet study of the UV photodissociation of the Ar2HBr complex

Résumé

The photodissociation dynamics of the Ar2HBr van der Waals molecule is studied using the multiconfiguration time-dependent Hartree method. Standard Jacobian coordinates are used to describe the molecule. Two four-dimensional calculations are carried out where the rotation of the Ar2 molecule and, in addition, either the vibration of Ar2-Br or that of Ar2 are frozen. The time-evolution of the probability density in the different modes and the calculation of the dissociative flux show that the dissociating hydrogen atom preferentially moves out of the plane defined by Ar2 and Br. A comprehensive study of the cage effect in the process is presented.
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Dates et versions

hal-00382926 , version 1 (11-05-2009)

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Brigitte Pouilly, Maurice Monnerville, Fabien Gatti, Hans-Dieter Meyer. Wave packet study of the UV photodissociation of the Ar2HBr complex. The Journal of Chemical Physics, 2005, 122, pp.184313. ⟨10.1063/1.1891725⟩. ⟨hal-00382926⟩
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