Hai Anh Le - Reaction Dynamics of H3+ + CO on an Interpolated Potential Energy Surface

Version 1

      Publication Details (including relevant citation   information):

    Le HA, Frankcombe TJ and Collins MA, Reaction Dynamics of H3+ + CO on an Interpolated Potential Energy Surface, J. Phys. Chem. A, 2010,114, 10783–10788.

      Abstract:

      An   accurate potential energy surface for H3+   +  CO has been   constructed by interpolation of ab initio data.  The reaction cross   sections and thermal rate coefficients for the production of   HCO+  and   HOC+  have   been evaluated using   quasiclassical trajectory   simulations.

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