Isotope effects in the Eley-Rideal dynamics of the recombinative desorption of hydrogen on a metal surface

The dynamics of the direct reaction between a gas phase H(D) atom and a D(H) atom adsorbed on Cu(111) is explored using a fully three-dimensional flat-surface model. The reactive scattering problem is treated quantum mechanically by solving the time-dependent Schrِdinger equation. Quasi-classical trajectory studies have also been performed. We find strong isotope effects in the product distributions that are not simply due to differences in the zero-point motion of the initially adsorbed atom.