Dynamics of the D2 + Ni(100) collision system: Analysis of the reactive and inelastic channels

Abstract

AbstractThe reactive and scattering channels of the D2(v,j)+Ni(100) collision system are studied using quasiclassical molecular dynamics simulations. The interaction between the D2 and the atoms of the surface is modeled by a LEPS (London–Eyring–Polani–Sato) potential energy function. The molecule is aimed at three different impact sites (atop, bridge, and center) of a rigid Ni(100) surface along the normal direction with various collision energies ≤1.0 eV. Dissociative chemisorption probabilities are computed for different rotational states of the molecule. Probability distributions of the final rovibrational states of the ground‐state D2 molecule scattered from those impact sites are also computed as a function of the collision energy. Higher collision energy results in excitation of higher rotational and/or vibrational states of the scattered molecule. At collision energies below 0.1 eV an indirect dissociation mechanism (through molecular adsorption) dominates the reaction. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 84: 48–57, 2001