Calculations on the competition between association and reaction for C3H(+) + H2

The ab initio results presently obtained for the potential energy surface of competing associative and reactive ion-molecule processes of the reactants H2 and C3H(+) show that the linear ion is able to directly access the deep potential well of the propargyl ion H2CCCH(+). Using the minimum energy potential pathway and properties of the stationary point structures determined via the ab initio methods, calculation results are obtained for both the association-rate coefficient for C3H3(+) production as a function of density, and the branching ratio between the propargyl and cyclic structures of the ion.