Mechanism for the gas-phase of sulfur vapor with ozone reaction: A theoretical study

The reaction pathways of sulfur vapor with ozone on the singlet potential energy surface have been investigated theoretically at CCSD(T)/6-311++G(3df,3pd)//B3LYP/6-311++G(3df,3pd) level of computation. The calculated results show that the reactants are initially associated with the adduct S-O3 through a barrierless process. Subsequently, via a variety of transformations of isomer S-O3, two kinds of products P1(SO + 3O2) and P2(SO3(D3h)) are obtained. The cleavage and formation of the chemical bonds in the reaction pathways have been discussed using the topological analysis of electronic density. The topological analysis results show that the ring transitional structure region occurs in cis-OSOO → SO3(Cs) and SO3(Cs) → SO3(D3h) reaction pathways.