Classical surface scattering computations; Rainbows and energy exchange

Computational techniques (a "response-function" method and a molecular dynamics procedure) for classical calculations of atom-surface scattering are described. The methods are illustrated by calculations for a model of neon scattering from the silver (111) surface. Calculations for clamped and initially stationary lattices show complex classical rainbow effects with multiple rainbows due to scattering from different regions of the crystal surface. These effects are not destroyed by inelasticity or energy exchange with cold crystals. Calculations at higher temperatures show, however, that thermal effects do smear out the rainbow effects and lead to rather featureless angular distributions similar to those observed experimentally for this system. © 1980.