A theoretical study on Kinetic, Mechanism, and Thermodynamic for Ozone reaction with disulphur Molecule in Gas Phase

Diatomic sulfur, S2, has been subject of many theoretical and spectroscopic investigations of long time [1]. We can find S2 molecules at various natural and industrial plasma containing sulfur compounds. In industrial conditions, S2 can be seen in reactive ion etching process using SF6 molecules [2].The gas-phase reaction of ozone (O3) with other atmospheric species of interest, in view of the relatively large ozone concentrations in the middle atmosphere. So it has been studied theoretically and experimentally. Ab initio study on the kinetics and mechanisms for reaction of O3 with S2 has been performed [3,4]. The reaction of ozone with S2 is important in atmosphere, which are well known as in this work. We have investigated the mechanism of the reaction of O3 with S2 in gas phase with mapping the potential energy surface at the b3lyp/6-311++G(3df,3pd) level of theory and calculated The thermodynamic data then predicted the rate constants for all channels using transition state theory (TST).