Tests of approximations for inelastic molecule–surface scattering dynamics

摘要: Any classical dynamical simulation of atom– or molecule–surface scattering is subject to the approximation truncating many‐body description solid that a tractable number atoms (the P zone). This truncation should have no significant effect on collision dynamics, e.g., accommodation coefficients and sticking probabilities, for situation interest. No ab initio tests accuracy few existing approximate treatments gas–surface appear been reported. In this work we review approximations introduce three new ones. One ones, weak‐coupling approximation, assumes tend respond independently incident molecule; another, bond‐corrected Debye simple modification Adelman–Doll damping theory; third, outgoing wave treats as an elastic continuum, in which wave‐like disturbance created by propagated outwardly...