Photodissociation of a HCl molecule adsorbed on ice at T=210 K - Archive ouverte HAL
Journal Articles Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces Year : 2007

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

Abstract

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.

Dates and versions

hal-00186019 , version 1 (07-11-2007)

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Cite

S. Woittequand, C. Toubin, M. Monnerville, B. Pouilly, S. Briquez, et al.. Photodissociation of a HCl molecule adsorbed on ice at T=210 K. Surface Science : A Journal Devoted to the Physics and Chemistry of Interfaces, 2007, 601, pp.3034-3041. ⟨10.1016/j.susc.2007.05.006⟩. ⟨hal-00186019⟩
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