Surface scattering of small molecules: Theoretical analysis of C2H2 scattering from LiF(001) - art. no. 125412

摘要

Calculations with a recently developed theoretical model for molecule-surface scattering are compared with recent high-precision measurements of the scattering of C2H2 molecule from a clean, ordered LiF(001) surface. The theory uses a classical treatment of the rotational and translational motion of the molecule, including multiphonon excitations at the surface, while internal vibrational modes of the molecule are treated quantum mechanically. The calculated results for the angular distributions, the scattered intensity as a function of rotational-energy transfer, and final rotational temperatures as a function of incident beam energy are in better agreement with measurements than previous purely classical models. A number of predictive calculations are presented for quantities that can, in principle, be measured. [References: 52]