A Theoretical Study of the Dynamics of the S + c-C3H Reaction

Abstract

A theoretical study of the dynamics of the S + c-C3H reaction was carried out, following a theoretical approach in which the reaction is decomposed in two steps: the collision process and the evolution of the reaction intermediate formed in the reactive collisions. In both steps, classical dynamical methods were employed. For the collision step, we used an analytical potential energy surface in conjunction with a Hamiltonian based on the adiabatic capture centrifugal sudden approximation, whereas for the second step, we computed direct trajectories with a hybrid analytical and MNDO-type potential energy surface with specific reaction parameters. We calculated capture rate coefficients for the temperature interval [60−600 K] as well as branching ratios for T = 100 and 300 K. Our results suggest that the overall reaction rate is quite high but also that production of SC3 + H may have a branching ratio of about 50%, SC + C2H being the other main product. The results were compared to those of a similar study...