Eley–Rideal and hot-atom reactions between hydrogen atoms on metals: quantum mechanical studies

Abstract

Eley–Rideal and hot-atom reactions between H and D atoms on a flat Cu surface are modeled quantum mechanically. A highly efficient method using the discrete Bessel transform is described and used to examine the reaction at both normal and off-normal incidence and over a range of energies, in order to simulate both direct Eley–Rideal and hot-atom encounters. A new potential energy surface, based on density functional calculation is used, and variations of this potential are considered. Both reaction cross sections and product translational and ro-vibrational distributions are computed and compared with experiment.