3D Generalized langevin equation approach to gas–surface reactive scattering: model H+H→H 2/Si(100)-(2×1)

Abstract

Classical trajectory calculation has been performed for the H+H→H 2/Si(100)-(2×1) reaction by the 3D Generalized Langevin Equation (GLE) approach. The implementation of the 3D GLE approach to the H+H→H 2/Si(100)-(2×1) reaction is presented. Reaction probabilities are calculated for given surface temperatures and given collision energies. We also calculated vibrational and rotational distributions of product H 2 molecules from the reaction. About 80% of the product hydrogen molecules are in the ground vibrational state and the remaining 20% of the products are in the excited states. The rotational state shows non-Boltzmann distribution which can be seen in the direct collision process. Vibrational and Rotational distributions are strongly related to the impact parameter. The vibrational distribution is correlated with the x-component of the impact parameter and reflects the dimer nature of the silicon (2×1) surface. Details of the dynamics involving vibrational and rotational transitions are discussed.