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The reaction times for n = 2-6 were calculated to range between 80 and 180 fs, indicating that the reaction for n = 1 is faster than that of the larger clusters, that is, the larger the cluster size, the slower the reaction is. The reaction dynamics of the triplet O(3P) and singlet O(1D) potential energy surfaces were calculated for comparison. All calculations yielded the dissociation product O(X)(H2O)n → O(X) + (H2O)n (X = 3P and 1D), indicating that the O(1S) state contributes to the formation of H2O2. The reaction mechanism was discu
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