Ab Initio-Based Global Potential Energy Surface and Reaction Dynamics for H2S + C.

ABSTRACT

Dynamics of the reaction of hydrogen sulfide, H2S(X1A1), with ground-state atomic carbon, C(3Pj), was investigated over the interpolated ab initio-based potential energy surface using the quasi-classical trajectory (QCT) simulation. The reaction probability and total reactive cross section were calculated at a wide range of collision energies from 2.6 to 78.8 kJ mol-1. The total rate constant of the reaction was calculated using collision theory. The energy distribution for the formation of main products (HCS/HSC + H) was also investigated. At 44.6 kJ mol-1 collision energy, approximately 39.5 and 12% of the total available energy were released to translational and rotational energy levels of the HCS + H products, respectively, while for HSC + H, these values were found to be about 61.6 and 25.7% of the total available energy. The remaining total energy was deposited in the vibrational modes of the products.