Scattering of hydrogen molecules from a reactive surface: Strong off-specular and rotationally inelastic diffraction

Abstract

Six-dimensional quantum dynamical calculations of the scattering of H_2 from a Pd(100) surface using a potential energy surface derived from density-functional theory calculations are presented. Due to the corrugation and anisotropy of the PES strong off-specular and rotationally inelastic diffraction is found. The dependence of the diffraction intensitities on the incident kinetic energy is closely examined. In particular we focus on the quantum oscillations for normal and off-normal incidence.

RevTeX, 5 pages, 5 figures, to appear in Chem. Phys. Lett

References in corpus (4)

• Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H_2 at Pd(100): Steering and Steric Effects
• Potential Energy Surface for H_2 Dissociation over Pd(100)
• Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H_2 at Pd(100): No Need for a Molecular Precursor Adsorption State
• Gross and Scheffler Reply

Cited by in corpus (1)

• Ab initio Quantum and ab initio Molecular Dynamics of the Dissociative Adsorption of Hydrogen on Pd(100)