Classical dynamics in a quantum spirit: Refining semi-classical corrections for the scattering of H2 on W(100)

Abstract

The collision dynamics of hydrogen on tungsten is studied using a combination of classical and quantum molecular dynamics approaches, making use of a multidimensional potential energy surface interpolated from density functional theory energies based on the vdW-DF2 functional. Corrections inspired by a semi-classical model are then introduced to improve the predictions of the classical description. In particular, a refined version of the adiabaticity correction (AC) is developed. This study demonstrates that, for H2 on W(100) in its ground state and in various rotationally excited states, applying both Gaussian binning and this refined AC to classical trajectories yields unparalleled agreement with time-dependent quantum wave packet results.