Resonances in the UV photodissociation of the Ar…HCl van der Waals complex? An exact quantum 3D wave packet study

Abstract We investigate the ‘one-atom cage effect’ in the ultraviolet photodissociation of HCl in the Ar…HCl van der Waals complex, in particular the possibility of resonance structures caused by trapping of the hydrogen atom between its heavy partners Ar and Cl. The dynamics are treated by solving exactly the time-dependent Schrodinger equation using the usual Jacobi coordinates for a triatomic molecule. The kinetic energy distribution of the H atom and the absorption spectrum are both completely structureless, demonstrating that trapping of hydrogen is negligibly small and ruling out the cage effect in Ar…HCl.