Wave packet study of the UV photodissociation of the Ar<sub>2</sub>HBr complex - Archive ouverte HAL
Journal Articles The Journal of Chemical Physics Year : 2005

Wave packet study of the UV photodissociation of the Ar2HBr complex

Abstract

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.
No file

Dates and versions

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

Identifiers

Cite

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⟩
72 View
0 Download

Altmetric

Share

More