Abstract
In this paper, we use a semiclassical stochastic trajectory (SST) dynamical formulation to investigate the scattering of a molecule from a non-rigid and structured solid surface. State-to-state rotational and vibrational transition probabilities have been calculated for H2 colliding with a solid whose phonon structure is modeled by that of Pt(111). Several different surface temperatures and four interaction potentials with various corrugations were considered. We found that the degeneracy summed and averaged transition probabilities were insensitive to both temperature and corrugation and were dominated by the Δ m = 0 transition. The amount of energy transfer from H2 to a solid surface was negligible compared with the initial kinetic energy of 0.1 eV while the fraction of kinetic-to-rotational energy transfer could be as large as 0.22. We have tested the validity of a decoupling approximation in which a molecular internal state is not coupled to other states with different magnetic quantum numbers m. The decoupling approximation was found to yield accurate results in this system.
Published Version
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