by M. Persson and B. Jackson, Chem. Phys. Lett. 237, 468 (1995)
The dynamics of the direct reaction between a gas phase H(D) atom and a D(H) atom adsorbed on Cu(111) is explored for the first time, using a fully three-dimensional flat-surface model. The reactive scattering problem is treated quantum mechanically by solving the time-dependent Schrödinger 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.