3D Generalized langevin equation approach to gas–surface reactive scattering: model H+H→H2/Si(100)-(2×1)

Classical trajectory calculation has been performed for the H+H→H2/Si(100)-(2×1) reaction by the 3D Generalized Langevin Equation (GLE) approach. The implementation of the 3D GLE approach to the H+H→H2/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 H2 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 <f>x</f>-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. [Copyright &y& Elsevier]