The dependence of dissociative chemisorption of H2 on Pd(1 1 1) on H2 rotation: a six-dimensional quantum dynamics study

We present six-dimensional quantum dynamics calculations on the scattering and dissociative chemisorption of (v=0, j=9) H2 from Pd(1 1 1) surfaces. The potential energy surface was calculated using density functional theory and interpolated using the corrugation reducing procedure. The results confirm the non-monotonous j-dependence of the dissociation probability previously found in classical trajectory calculations. Previous classical dynamical probabilities for reaction of (v=0, j=9) H2 on Pd(1 1 1) are in good quantitative agreement with the present quantum dynamical results for this system.