Reactive scattering on multiple electronic surfaces: Collinear A+BC -> AB+C reaction

Reaction dynamics on multiple electronic surfaces have been studied by perf orming quantum scattering calculations on a collinear A+BC --> AB+C reactio n. We propose model diabatic potentials with variable coupling potentials t o examine the effect of the coupling between electronic states on the react ion. Time-independent quantum scattering theory based on diabatic represent ation provides a useful framework for treating reaction dynamics on coupled electronic states. Reaction probabilities calculated from the diabatic app roach intrinsically include the effect of the presence of the excited state . We compared the results from the two-surface diabatic calculations with t hose using the single adiabatic surface alone. By varying the strength and the range of the diabatic coupling potential, we obtained a wide spectrum o f reaction models. It is found that the reaction probabilities from the two -surface diabatic calculations showed noticeable differences from the singl e-surface adiabatic case. These results demonstrate that the effect of the excited states cannot be ignored even though the two electronic states are well-separated in energy. (C) 2000 American Institute of Physics. [S0021-96 06(00)01440-9].