Theoretical studies on reaction mechanism of H₂ with COS.

The reaction mechanisms of H₂ with OCS have been investigated theoretically by using density function theory method. Three possible pathways leading to major products CO and H₂S, as well as two possible pathways leading to by-product CH₄ have been proposed and discussed. For these reaction pathways, the structure parameters, vibrational frequencies and energies for each stationary point have been calculated, and the corresponding reaction mechanism has been given by the potential energy surface, which is drawn according to the relative energies. The calculated results show that the corresponding major products CO and H₂S as well as by-product CH₄ are in agreement with experimental findings, which provided a new illustration and guidance for the reaction of H₂ with OCS.