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

Woittequand, Sylvain; Toubin, Céline; Monnerville, Maurice; Pouilly, Brigitte; Briquez, Stéphane; Picaud, Sylvain

Type de document :

Article dans une revue scientifique: Article original

DOI :

10.1016/j.susc.2007.05.006

Titre :

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

Auteur(s) :

Woittequand, Sylvain [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Toubin, Céline [Auteur]

Physico-Chimie Moléculaire Théorique [PCMT]
Monnerville, Maurice [Auteur]

Physico-Chimie Moléculaire Théorique [PCMT]
Pouilly, Brigitte [Auteur]

Physico-Chimie Moléculaire Théorique [PCMT]
Briquez, Stéphane [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Picaud, Sylvain [Auteur]
Univers, Théorie, Interfaces, Nanostructures, Atmosphère et environnement, Molécules (UMR 6213) [UTINAM]

Titre de la revue :

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

Pagination :

3034-3041

Éditeur :

Elsevier

Date de publication :

2007-07

ISSN :

0039-6028

Mot(s)-clé(s) en anglais :

MCTDH

Discipline(s) HAL :

Chimie
Physique [physics]

Résumé en anglais : [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 ...
Lire la suite >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.Lire moins >

Langue :

Anglais

Comité de lecture :

Oui

Audience :

Internationale

Vulgarisation :

Non

Collections :