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

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

Document type :

Article dans une revue scientifique: Article original

DOI :

10.1016/j.susc.2007.05.006

Title :

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

Author(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]

Journal title :

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

Pages :

3034-3041

Publisher :

Elsevier

Publication date :

2007-07

ISSN :

0039-6028

English keyword(s) :

MCTDH

HAL domain(s) :

Chimie
Physique [physics]

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

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Collections :