A three-dimensional quantum mechanical study of the H+H2+→H2+H+ system: Competition between chemical exchange and inelastic processes

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Abstract
In this publication is presented a three-dimensional quantum mechanical study, within the coupled states approximation, of the process H+H 2 + (v 1 =0,j 1 )→ H + +H 2 . Both reactive (exchange) and inelastic processes were considered. The main findings are: (a) The charge transfer process takes place at large distances (∼3.5 Å) and so the reagents are essentially on the lower potential energy surface when they approach the close interaction region; (b) The main contributions to the reaction (exchange) are from large impact parameters; (c) The initial rotational states have at most a minor effect on the results (whether being charge transfer or chemical exchange); (d) The deep potential well in the interaction region of the lower surface has only a secondary effect on the results.