Theoretical study on the formation of tetraoxygen conformational isomerism in the CO2 with O3 reaction

►The reaction mechanism of CO2 with O3 on the singlet potential energy surface has been investigated at the CBS-QB3//B3LYP/6-311++G(3df, 3pd) level. ►The four different structures have been optimized for O4 (O4(C2h), O4(C2V), O4(D2h) and O4(D3h)). ►There is no favorable pathway for the formation of O4(C2h), O4(C2V), O4(D2h) and O4(D3h) in the reaction of CO2 + O3.