Abstract
Electron detachment dynamics of the hydrated superoxide anion $$ {\text{O}}_2^ - ({\text{H}}_{ 2} {\text{O}})_{n}$$ (n = 2) have been investigated by means of the direct ab initio molecular dynamics method. Two electronic states (triplet and singlet states) were examined for the neutral oxygen molecule after the electron detachment. In both electronic states, the dissociation products O2 + water cluster, were obtained. However, the internal states are essentially different from each other. On the triplet state surface, the O–O stretching mode of O2(3Σ) is excited as a vibrational mode. On the other hand, the internal mode of the product on the singlet state surface is silent. The reaction mechanism is discussed on the basis of theoretical results.
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