The effect of phonon modes and electron–hole pair couplings on molecule–surface scattering processes

Abstract

The effect of phonon modes and electron–hole pair (elhp) couplings at different surface temperature on D₂(v = 0, 1; j = 0)–Cu(111) collision has been explored by assuming weakly correlated interactions between molecular Degrees of Freedoms (DOFs) with surface modes and elhp excitations through a Hartree product type wave function, where the initial state distributions for the phonon modes and the elhp couplings are incorporated by using Bose-Einstein and Fermi-Dirac probability factors, respectively. We carry out four (4D⊗2D)- and six (6D)- dimensional quantum dynamics on such an effective Hamiltonian, and depict the calculated sticking/transition probabilities and energy transfer from molecule to the surface. The phonon modes slightly affect the sticking probability by broadening the profile, but the transition probability are substantially changed with respect to the rigid surface. On the contrary, the inclusion of elhp coupling along with phonon modes does not change the results much compared to the only phonon case.