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Effect of a single water molecule on the HO2 + ClO reaction.

The catalytic effect of a single water molecule on the HO2 + ClO reaction has been investigated at the CCSD(T)/aug-cc-pVTZ//B3LYP-D3/aug-cc-pVDZ level of theory. Four H-abstraction paths and two kinds of products, among which the paths for HOCl + O2 formation are dominant, have been found for the HO2 + ClO reaction without water. The rate constant of the most favorable path for the reaction without water is computed to be 4.53 × 10-12 cm3 molecule-1 s-1 at room temperature, in good agreement with the experiment. In the presence of a water molecule, although the reaction becomes more complex, the dominant products do not change. Four main channels, starting from HO2H2O + ClO, H2OHO2 + ClO, ClOH2O + HO2 and H2OClO + HO2, are investigated. The most favorable paths, reactions between H2OHO2 and ClO, and between ClOH2O and HO2, are 7-10 and 6-9 orders of magnitude slower than the reaction in the absence of water, respectively. It is concluded that the presence of a single water molecule does not play an important role in enhancing the HO2 + ClO reaction under tropospheric conditions.