Abstract
The reaction mechanism of Se + O3 on the singlet potential energy has been investigated at CCSD(T)/6-311++G(2df,2pd) level of theory based on the geometric parameters optimized at the B3LYP/6-311++G(3df,3pd) level of theory. The calculated results show that the reactants are firstly associated into the adduct Se–O3 with any intrinsic barrier. Subsequently, through a variety of transformations of isomer Se–O3, two kinds of products P1(SeO3(D3h)) and P2(SeO + 3O2) are obtained. The breakage and formation of the chemical bonds in the reaction have been studied by the topological analysis of electronic density. The topological analysis results show that the ring transitional structure region does not only occur in cis-OSeOO → SeO3(Cs) process but also occur in SeO3(Cs) → SeO3(D3h).
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