Mean field approach to molecule–surface scattering at finite temperature: Multiphonon theory

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Abstract
A theory is presented for the phonon inelastic scattering of molecules from surfaces. Both the molecule and the surface and bulk vibrations of the solid are treated in a fully quantum mechanical fashion. The model includes multiphonon interactions and is thus applicable to both heavy and light gas species at both high and low beam energies. The method is a mean field approach in that both the molecule and the bath are evolved simultaneously and self-consistently. The result is that the molecular wave function obeys a Schrödinger-like equation, but propagates on a gas–surface interaction potential which is both time and temperature dependent. The theory is easily applied to standard zero temperature time dependent scattering techniques, with only a small increase in computer requirements. The model is extended to the specific case of atom–metal scattering. Results are presented for Ne scattered from a Cu(100) surface.