Dynamics of surface-aligned photochemistry (theory). II. Localized H-atom scattering in the HBr(ad)/LiF(001)+<i>h</i>ν system

Abstract

The angular and energy distributions of 1.1 and 2.6 eV H-atom scattering from a LiF(001) surface are compared for two different sources of hot H-atoms (1) localized H-atoms produced by the photolysis of HBr molecules adsorbed on the LiF surface; and (2) H-atoms from a beam at the same energy and angle of approach to the LiF surface as in (1). These distributions are the results of classical stochastic trajectories carried out on a 7×7 slab of LiF(001). The calculated angular distributions are compared with experimental distributions [E. B. D. Bourdon et al., J. Chem. Phys. 95, 1361 (1991)]. The computed effects of changing H-atom energy and surface temperature are also reported; localized scattering becomes increasingly nonspecular at lower photon energies, and broader at higher surface temperatures.