Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5426631 | Surface Science | 2007 | 8 Pages |
Abstract
This theoretical work concerns the study of the photodissociation of a HCl molecule adsorbed on an ice surface at TÂ =Â 210Â 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 210Â 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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
S. Woittequand, C. Toubin, M. Monnerville, B. Pouilly, S. Briquez, S. Picaud,