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Theoretical Study on the Chemical Reactions in the Cl-ClO Catalytic Cycle

Bing D., Mao L., Zhao Y., Li X., Hao F., Liu F.

Polish Journal of Chemistry

2006

Vol. 80, nr 11

1857-1864

One of the processes of ozone depletion in the polar stratosphere was investigated using ab initio calculations at the MP2, B3LYP, QCISD(T), G2, G2MP2 and CBS-Q levels. The reactional energy, the enthalpy of formation, and the relativeGibbs free energy of the reactions in the Cl-ClO catalytic cycle were calculated. The energies of the transition states of the reactions were calculated, followed by the calculations of the reaction barriers. The results support the mechanism of ozone deleption by the Cl-ClO catalytic cycle, and explain the basic reason of ozone depletion from the point of energy.