A three-dimensional, quantum mechanical study of exchange and charge transfer processes in the (Ar+H2)+ system

A three-dimensional quantum mechanical study of the (Ar+H2)+ system was carried out within the reactive infinite order sudden approximation. All three arrangement channels for exchange and charge transfer were treated simultaneously. Steric factors, opacity functions, angular distributions, and integral cross sections were calculated. Whenever possible, these were compared with both experimental and trajectory surface hopping (TSH) results. Whereas the fit with the TSH results was reasonable, the fit obtained with the experiment was less satisfactory. The reason for that can be attributed at least partially to the semiempirical DIM potential employed in the calculation.