Application of discrete transform methods to reactive scattering in curvilinear coordinates Dissociative adsorption of H2 on Ni

Abstract

The dissociative adsorption of H ₂ over a flat Ni surface is modelled quantum mechanically via a time-dependent pseudo-spectralapproach which uses transform methods in curvilinear coordinates. These discrete angular (Legendre) and radial (Bessel) transforms, which have not previously been applied to reactive scattering problems, are briefly reviewed. Results are presented for the dissociation probability of H ₂ as a function of the molecule's initial translational energy and rotational state. Our approach is compared with other formulations of reactive scattering, and the inclusion of additional degrees of freedom is discussed. The application of these methods to Eley–Rideal reactions is examined.