Title :

Classical and quantum studies of the photodissociation of a HX (X=Cl,F) molecule adsorbed on ice

Author(s) :

Woittequand, S. [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Duflot, D. [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Monnerville, M. [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Pouilly, B. [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Toubin, C. [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Briquez, S. [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Meyer, H.-D. [Auteur]

Journal title :

The Journal of Chemical Physics

Pages :

4717

Publisher :

American Institute of Physics

Publication date :

2007-10

ISSN :

0021-9606

English keyword(s) :

Diffuse spectra
predissociation photodissociation
Potential energy surfaces
Ab initio calculations
General molecular conformation and symmetry
stereochemistry

HAL domain(s) :

Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]

English abstract : [en]

The photodissociation dynamics of a HX (X=Cl,F) molecule adsorbed on a hexagonal ice surface at T=0 K is studied using time-dependent quantum wave packets and quasiclassical trajectories. The relevant potential energy ...
Show more >The photodissociation dynamics of a HX (X=Cl,F) molecule adsorbed on a hexagonal ice surface at T=0 K is studied using time-dependent quantum wave packets and quasiclassical trajectories. The relevant potential energy surfaces are calculated using high-level ab initio methods. We present here two dimensional calculations for the dynamics of the hydrogen photofragment for both HCl and HF molecules. The purpose of this paper is to compare the photodissociation dynamics of the two molecules which are adsorbed on the ice surface with different equilibrium geometries. The total photodissociation cross section and the angular distribution are calculated. The comparison with classical trajectory calculations provides evidence for typical quantum effects and reveals rainbow structures.Show less >

Language :

Anglais

Popular science :

Non

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL