First quantum investigation of the photodissociation of the Ar–HBr complex: three-dimensional time-dependent approach

The ultraviolet photodissociation of the Ar–HBr van der Waals complex is investigated using an exact three-dimensional time-dependent wave packet approach with zero-total angular momentum. Due to the large size of the required grid, calculations were carried out up to 60 fs. This time was sufficient for calculating the absorption spectrum as well as the final kinetic energy distribution of the H atom. Both were found to be completely structureless. Thus, the dynamics is entirely dominated by the fast direct dissociation of the hydrogen atom producing hot H fragments and bound Ar–Br molecules.