Direct versus complex-mediated processes for Si+(2P)+H2 reactive scattering

Molecular dynamics simulations were performed using semiempirical quantum chemistry for the necessary potential calculations `on the flyʹ to explore the reactive cross-sections of the title reaction for impact kinetic energies ranging from 0.3 to 10 eV. Our results are in excellent agreement with previous experimental values. For the first time, it was possible to show under which conditions the reactants follow a direct or a complex-mediated reaction path. For the latter, a strong correlation between the duration of the complex lifetimes and the product states is found resulting in detailed information on the dynamics of the intermediate reaction complexes.