in Elementary processes in excitations and reactions on solid surfaces, Ed.s., A. Okiji and K. Makoshi, Springer-Verlag, Berlin Heidelberg 1996, p. 26
B. Jackson
Dep. of Chem., Univ. of Mass., Amherst
M.
Persson
Dep. of Applied Phys., CTH/GU, Göteborg
We present an overview of our theoretical studies of the Eley--Rideal dynamics of the reaction of gas-phase H(D) with D(H) adsorbed on Cu(111). The studies are based on a three-dimensional flat-surface model and an empirical potential energy surface. Results for reactive cross sections and rovibrational HD product state distributions are presented. The pronounced isotope effects on the vibrational state distribution are shown to have a simple dynamical origin. Our predictions for these product distributions are in semi-quantative agreement with experiments, whereas the calculated and measured reactive cross section disagree.