The effect of surface temperature on H2/D2(v = 0, j = 0)–Ni(100) scattering processes

Abstract

We carry out both four-dimensional (4D×2D) and six-dimensional (6D) quantum dynamics on a parametrically time- and temperature-dependent effective Hamiltonian for H2/D2(v = 0,j = 0)–Ni(100) collision process. Such an effective potential was derived within a theoretical framework of mean-field approximation by considering weakly correlated interaction between molecular degrees of freedom, phonon modes and electron– hole pair (elhp) coupling through a Hartree-product-type wave function, where the initial state distribution of the surface modes and elhp coupling were introduced through Bose– Einstein and Fermi– Dirac probability factor, respectively. The temperature-dependent dissociation and state-to-state transition probabilities for H2/D2(v = 0,j = 0)–Ni(100) system are depicted as a function of initial kinetic energ of the incoming diatom. Though such effect appears negligibly small for H2(v = 0,j = 0)–Ni(100) system, it is prominent in the case of D2(v = 0,j = 0)–Ni(100) collision. It appears that the change of dissociation and transition probabilities of D2 with the increase of surface temperature is exclusively dictated by the phonon modes directed along Z-axis, but the effect of elhp coupling particularly for transition probabilities is insignificant.