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

VAN WILLIGEN, R.T.; SOMERS, M.F.; BUSNENGO, H.F.; KROES, G.J.

CHEMICAL PHYSICS LETTERS

Año: 2004 vol. 393 p. 166 - 172

0009-2614

We present six-dimensional quantum dynamics calculations on the scattering and dissociative chemisorption of (v = 0, j = 9) H2from Pd(1 1 1) surfaces. The potential energy surface was calculated using density functional theory and interpolated using thecorrugation 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 ¼ 0, j ¼ 9) H2 on Pd(1 1 1) are in good quantitative agreement with the present quantum dynamical results for this system.