Theoretical study of the dynamics of H + alkane reactions

We have investigated the dynamics of the H + RH → H2 + R (R = CH3, C2H5, C3H7) reactions via direct quasiclassical trajectories propagated with a recently derived semiempirical Hamiltonian specific to H + alkane systems. Cross-sections, opacity functions, angular distributions, and energy partitioning in products are examined with a focus on understanding the role that the structure of the reagent alkane molecule plays in the reaction dynamics. In general, there are only subtle differences in the dynamics of the various reactions, except for the amount of energy channeled to the alkyl product, which increases with the size of the molecule.