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Updated: Jul 10, 2026

A Microfluidic Approach for the Study of Ice and Clathrate Hydrate Crystallization
Published on: August 18, 2022
Classical and quantum studies of the photodissociation of a HX (X=Cl,F) molecule adsorbed on ice
S Woittequand1, D Duflot, M Monnerville
1Laboratoire de Physique des Atomes et Molécules, Centre d'Etudes et de Recherches Lasers et Applications, Université des Sciences et Technologies de Lille, 59655 Villeneuve d'Ascq Cedex, France. sylvain.woittequand@phlam.univ-lille1.fr
Abstract:
The photodissociation dynamics of a HX (X = Cl,F) molecule adsorbed on a hexagonal ice surface at T = 0 K is studied using time-dependent quantum wave packets and quasiclassical trajectories. The relevant potential energy surfaces are calculated using high-level ab initio methods. We present here two dimensional calculations for the dynamics of the hydrogen photofragment for both HCl and HF molecules. The purpose of this paper is to compare the photodissociation dynamics of the two molecules which are adsorbed on the ice surface with different equilibrium geometries. The total photodissociation cross section and the angular distribution are calculated. The comparison with classical trajectory calculations provides evidence for typical quantum effects and reveals rainbow structures.
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