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

• Autorzy: Bing D. , Mao L. , Zhao Y. , Li X. , Hao F. , Liu F.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

ozone depletion; Cl-ClO catalytic cycle; ab initio calculations; energy

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2006
• Tom: Vol. 80, nr 11
• Strony: 1857--1864
• Opis fizyczny: Bibliogr. 13 poz., rys.

Twórcy

autor

Bing D.

autor

Mao L.

autor

Zhao Y.

autor

Li X.

autor

Hao F.

autor

Liu F.

• Center for Condensed Matter Science and Technology, 3025#, Harbin Institute of Technology, Harbin, 150080, People's Republic of China

Bibliografia

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