Wave packet study of the UV photodissociation ...
Document type :
Compte-rendu et recension critique d'ouvrage
DOI :
Title :
Wave packet study of the UV photodissociation of the Ar<sub>2</sub>HBr complex
Author(s) :
Pouilly, Brigitte [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Monnerville, Maurice [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Gatti, Fabien [Auteur]
Laboratoire de structure et de dynamique des systèmes moléculaires et solides [LSDSMS]
Meyer, Hans-Dieter [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Monnerville, Maurice [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Gatti, Fabien [Auteur]
Laboratoire de structure et de dynamique des systèmes moléculaires et solides [LSDSMS]
Meyer, Hans-Dieter [Auteur]
Journal title :
The Journal of Chemical Physics
Pages :
184313
Publisher :
American Institute of Physics
Publication date :
2005-05-08
ISSN :
0021-9606
HAL domain(s) :
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
English abstract : [en]
The photodissociation dynamics of the Ar<sub>2</sub>HBr van der Waals molecule is studied using the multiconfiguration time-dependent Hartree method. Standard Jacobian coordinates are used to describe the molecule. Two ...
Show more >The photodissociation dynamics of the Ar<sub>2</sub>HBr 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 Ar<sub>2</sub> molecule and, in addition, either the vibration of Ar<sub>2</sub>-Br or that of Ar<sub>2</sub> 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 Ar<sub>2</sub> and Br. A comprehensive study of the cage effect in the process is presented.Show less >
Show more >The photodissociation dynamics of the Ar<sub>2</sub>HBr 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 Ar<sub>2</sub> molecule and, in addition, either the vibration of Ar<sub>2</sub>-Br or that of Ar<sub>2</sub> 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 Ar<sub>2</sub> and Br. A comprehensive study of the cage effect in the process is presented.Show less >
Language :
Anglais
Popular science :
Non
Source :