Nonadiabatic molecular collisions. II. A further trajectory-surface-hopping study of the ArH2(+) system

The nonadiabatic molecular processes of charge exchange and chemical reaction in the species Ar(+) + H2, Ar + H2(+), and Ar + D2(+) are characterized theoretically in three-dimensional space using the trajectory-surface-hopping model of Tully and Preston (1971) and the diatomics-in-molecules hypersurfaces of Kuntz and Roach (1972). The results are presented in tables, graphs, and diagrams and shown to be in good general agreement with experimental data. Findings reported include the direct nature of the reactions, the stripping process involved in the reaction Ar(+) + H2 yields ArH(+) + H, the high rotational temperature of the product ArH(+), and the sensitive dependence of Ar + H2(+) and Ar + D2(+) cross sections on the vibrational state of the reactants. 38 references