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In this work we report results for the scattering of H 2 molecules from a system showing dissociative adsorption. We compare the results of time-dependent quantum wavepacket calculations with those obtained using classical mechanics. It is found that the trends in the scattering dynamics are broadly accounted for by the classical simulations. A notable exception to this is found for initial...
A quantitative comparison of the results from quantum and classical computations of the dissociation of H 2 on the ab initio Cu(111) surface is presented. In order to initiate a detailed comparison of the classical and quantum methods, we chose to investigate motion on the vibrationally adiabatic ground state. This subtracts from the problem the largest quantum degree of freedom with the consequence...
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