Electron detachment dynamics of O2−(H2O): direct ab initio molecular dynamics (AIMD) approach

Abstract

Electron detachment dynamics of the hydrated superoxide anion O₂⁻(H₂O) have been investigated by means of direct ab initio molecular dynamics (AIMD) methods. Two potential energy surfaces were examined as electronic states of oxygen molecule after the electron detachment of the hydrated superoxide anion: O₂(³Σ)(H₂O) and O₂(¹Δ)(H₂O). In both electronic states, the dissociation products, O₂ + H₂O, were obtained. However, the internal states of O₂ were essentially different from each other. On the triplet state surface, the O–O stretching mode of O₂(³Σ) was excited, whereas that of O₂(¹Δ) was silent. The reaction mechanism was discussed on the basis of theoretical results.