The dependence of dissociative chemisorption of H-2 on Pd(111) on H-2 rotation: a six-dimensional quantum dynamics study

摘要

We present six-dimensional quantum dynamics calculations on the scattering and dissociative chernisorption of (v = 0, j = 9) H-2 from Pd(111) 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) H-2 on Pd(111) are in good quantitative agreement with the present quantum dynamical results for this system. (C) 2004 Elsevier B.V. All rights reserved.