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Photodissociation of a HCl molecule adsorbed ...
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Document type :
Article dans une revue scientifique
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]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Toubin, Céline [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Monnerville, Maurice [Auteur] refId
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Pouilly, Brigitte [Auteur] refId
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Briquez, Stéphane [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Picaud, Sylvain [Auteur]
Univers, Transport, Interfaces, Nanostructures, Atmosphère et environnement, Molécules (UMR 6213) [UTINAM]
Journal title :
Surface Science
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 ...
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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 :
  • Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523
Source :
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