Title :

Photodissociation of a HCl molecule adsorbed on ice at T=210 K

Author(s) :

Woittequand, S. [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]
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]
Briquez, S. [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Picaud, Sylvain [Auteur]
Univers, Théorie, Interfaces, Nanostructures, Atmosphère et environnement, Molécules (UMR 6213) [UTINAM]

Journal title :

Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces

Pages :

3034-3041

Publisher :

Elsevier

Publication date :

2007

ISSN :

0039-6028

English keyword(s) :

Ice surface
Photodissociation
MCTDH
Wave packet
Temperature
Adsorption
HCl
Absorption spectrum
Molecular dynamics

HAL domain(s) :

Physique [physics]/Physique [physics]/Physique Atmosphérique et Océanique [physics.ao-ph]

English abstract : [en]

This theoretical work concerns the study of the photodissociation of a HCl molecule adsorbed on an ice surface at T = 210 K. Temperature induced disorder is taken into account by a statistics over several configurations ...
Show more >This theoretical work concerns the study of the photodissociation of a HCl molecule adsorbed on an ice surface at T = 210 K. Temperature induced disorder is taken into account by a statistics over several configurations extracted from a classical molecular dynamics (MD) simulation. For each configuration, 3D quantum dynamics of the hydrogen photofragment is investigated using the multi-configuration time-dependent Hartree (MCTDH) method. The absorption spectrum at 210 K is obtained by an average over the spectra calculated for each configuration. The surface disorder results in a smoothing of the interferences structures that appear for some given orientations of HCl depending on the surrounding water molecules orientations.Show less >

Language :

Anglais

Popular science :

Non

Collections :

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

Source :

Harvested from HAL

Submission date :

2024-06-27T03:57:22Z