Theoretical investigation of the CS + OH → Products reaction on an interpolated potential energy surface: reaction dynamic and chemical kinetic insights

An interpolated potential energy surface to describe the gas phase CS+OH reaction has been constructed by quantum chemical ab-initio data. Quasi-classical trajectory simulations are applied to calculate the probability of reaction. To obtain the physical observable parameters such as thermal rate constant and cross-section, the reaction probability is used. These calculations upon this interpolated surface illustrate that the total rate coefficient is close to that reported by Loison et al. The total reaction cross-section and corresponding reaction probability with respect to the relative translation energy of all species over a range of 2.63 to 170.66 kJ mol−1 are investigated as well. In addition, the effect of the impact parameter and relative translational energy of fragments on the reaction probability, average angular momentum, and scattering angle was studied. Depending on the orientation of reactant molecules, for the title reaction, two different channels were found. First, the OH radical comes close to the CS fragments and leads to formation of trans-HOCS with − 198.68 kJ mol−1 energy relative to the reactants’ total energy. Next, the C atom abstracts the oxygen of OH radical through a saddle point to generate the carbonyl sulfide with 45.31 kJ mol−1 barrier energy.