Inelastic scattering of Br2 from graphite surfaces: A Monte Carlo classical trajectory study

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Abstract
The experimental results from Holmlid et al. (1982) for Br2 inelastic scattering from graphite surfaces were used as a reference point for the Monte Carlo classical trajectory calculations presented here. A one‐dimensional potential energy model of the scattering system was constructed. No vibrational or rotational degrees of freedom for Br2 were included. The trajectories were generally found to be ‘‘long‐lived.’’ Good agreement with experiments was found for six simulated C atoms moving in phase, in the case of one simulated C layer, and for two to three C atoms in each layer, in the case of two simulated vibrating layers. In these cases one‐fourth of the Br2 molecules made large jumps on the surface and all molecules were hit more than once by the vibrating C atoms. The results found are in agreement with the one‐phonon transfer model by Holmlid et al. Both models demonstrate agreement with experiments by simulating long interaction times and a more or less ‘‘statistical’’ energy transfer.