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An ab initio study was conducted to investigate the kinetics of the ozone degradation in gas and aqueous phases considering the reaction of ozone with hydroperoxyl radical using coupled cluster calculations (CCSD) method. Oxygen atom transfer and hydrogen atom transfer are studied and compared as two potential transition state paths. The ab initio quantum chemical calculations showed that the calculated overall rate constant in the gas phase differs by almost an order of magnitude from the measured values. However, the calculated selectivity (branching fraction) of hydrogen atom transfer is almost exactly the experimental value at room temperature, which was measured directly with isotope studies. This result may affect our understanding of atmospheric ozone chemistry.

Kinetics of Ozone Decomposition in Gas and Aqueous Phases Using Quantum Chemical Reaction Calculations