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Article Dans Une Revue Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces Année : 2007

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

Résumé

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.

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Dates et versions

hal-02047027 , version 1 (23-02-2019)

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Sylvain Woittequand, Céline Toubin, Maurice Monnerville, Brigitte Pouilly, Stéphane Briquez, et al.. Photodissociation of a HCl molecule adsorbed on ice at T=210K. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2007, 601 (14), pp.3034-3041. ⟨10.1016/j.susc.2007.05.006⟩. ⟨hal-02047027⟩
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