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À propos de : Three-Dimensional Quantum Mechanical Treatment of the Reaction Ne + H2+ →NeH+ + H        

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  • Three-Dimensional Quantum Mechanical Treatment of the Reaction Ne + H2+ →NeH+ + H
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  • In this Letter are presented three-dimensional quantum mechanicalcross sections for the title reaction, ascalculated for the ab initio potential energy surface ofUrban, Jaquet, and Staemmler. The calculations weredone within the coupled-states approximation. It is shown that notonly are the J = 0 probabilities affectedby numerous sharp resonances but even the energy-dependent crosssections, for which such resonances areexpected to be smoothed out, are characterized by a rich resonancestructure. This is the first time that suchoscillatory integral cross sections have been obtained for a chemicalexchange process. From comparisonwith quasi-classical-trajectory results, it is shown that the reactionis dominated by quantum effects to theextent that the quasi-classical-trajectory calculations sometimesbecome irrelevant.
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