Mixed quantum-classical studies of H2 dissociation on metals: Dependence upon molecular geometry and dimensionality

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Abstract
A mixed quantum‐classical model is used to compute the probability for dissociation and rotational excitation for H2, HD, and D2 scattered from a Ni surface. The vibrational coordinate, the polar orientation angle, and the center of mass translation of the molecule normal to the surface are treated quantum mechanically using 3D spectral grid/fast Fourier transform techniques. The remaining degrees of freedom are treated classically. The dissociation probabilities are computed as a function of molecular kinetic energy and compared with those determined in a previous 2D study. An increase in rotational excitation coincides with an increase in dissociation as predicted by a recently developed analytical model. The dependence of the dissociation and rotational excitation probabilities on initial internal molecular state, molecular orientation, and surface impact site are also examined.