A three-dimensional quantum mechanical study of the H2+H+2 system: Calculation of reactive and charge transfer cross sections

Abstract

A three-dimensional quantum mechanical study of the H2+H+2 system is presented. The numerical study was carried out on the two lowest adiabatic surfaces, to permit charge transfer processes. All seven possible reactive arrangement channels were assumed to take part in the exchange process. The treatment was carried out within the framework of the rotational decoupling infinite order sudden approximation (IOSA). The reactive cross sections were compared both with surface hopping calculations and with experiment. Whereas the fit with experiment was reasonable, a less satisfactory fit was obtained with the semiclassical results. The analysis leads to the conclusion that the main source for the discrepancy are the nonadiabatic coupling terms which are included in the quantum mechanical treatment but ignored in the semiclassical treatment.