Classical and quantum studies of the photodissociation of a HX (X=CI,F) molecule adsorbed on ice

摘要

The photodissociation dynamics of a HX (X=C1,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 HC1 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.