A study on ion-molecule reactions in the H-3(+) system with the trajectory-surface-hopping model

Cross sections for ion production in the D++H-2, D++D-2, and H++D-2 collisions have been calculated in the center-of-mass collision energy range of 2.5 to 8.0 eV by using trajectory-surface-hopping method on nb initio potential energy surfaces. For the production of H+ and HD+ ions in the D++H-2, collisions the present results agree with experiments. For the production of D-2(+) ions in the D++D-2 collisions the calculations show agreement with the experimental results at energies below 4.5 eV, but lead to an overestimate above 5.0 eV. For the production of D+ and HD+ ions in the H++D-2 collisions, agreement between the calculations and experiments is good in the whole energy range, while a deviation comes out between both the results for the charge transfer H++D-2-->D-2(+)+H above 5.0 eV. As far as the energy dependence of cross sections is concerned, the present calculations well reproduce all the experiments, owing to the use of the ab initio surfaces, instead of the diatomics-in-molecules surfaces. (C) 1996 American Institute of Physics.