Monte Carlo trajectory study of Ar+H2 collisions. I. Potential energy surface and cross sections for dissociation, recombination, and inelastic scattering

Modified statistical electron–gas calculations using the methods of Gordon, Kim, Rae, Cohen, and Pack are carried out to obtain the interaction energy of Ar with H2 as a function of geometry. The results are combined with the accurate pairwise interactions, the long‐range nonpairwise interaction, and the potential LeRoy and van Kranendonk fit to spectral data on the van der Waals’ complex to obtain a potential energy surface which is as accurate as possible at all geometries. This surface and the pairwise additive surface are then used in a Monte Carlo quasiclassical trajectory study of the cross sections (under shock‐tube high‐energy collision conditions) for complete dissociation, for production of quasibound states of H2, and for V–T, R–T, and V–R–T energy transfer. Except for R–T energy transfer, the accurate surface yields smaller cross sections than the pairwise additive surface does. The cross sections for dissociation are much smaller than predicted by the available‐energy hard‐sphere model but ar...

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