Quasiclassical Trajectory Study of the O(1D) + H2O → 2OH, H + HO2 Reactions

The dynamics of the O(1D) + H₂O → OH,H + HO₂ reactions has been studied using the quasiclassical trajectory (QCT) method on a pseudotriatomic (O - H - (OH)) analytical representation of the ground potential energy surface (PES), where an OH bond of the H₂O molecule has been treated as an atom of 17 a.m.u.. The OH + OH and H + HO₂ reaction channels show a very different behaviour, although the H₂O₂ (hydrogen peroxide) deep minimum plays a very important role in the dynamics (insertion mechanism) of both channels.