A MULTISURFACE CLASSICAL TRAJECTORY STUDY OF THE DYNAMICS OF THE REACTION O(1D2)+H-2-]OH(UPSILON',J',T',THETA')+H USING THE DIATOMICS-IN-MOLECULES METHOD

The product energy distributions from the reaction between O(1D2) and H-2 have been calculated for trajectories having access to both energetically accessible singlet surfaces during their evolution. The surfaces were computed during each trajectory by the diatomics-in-molecules formalism, and the surface hopping behaviour was determined using Landau-Zener probabilities. The effects on all product attributes of the initial translational energy, the initial surface, and the deep H2O minimum were examined in detail. The reaction was found to have insertion dynamics, but the H2O intermediate formed was found to decompose almost immediately - usually within one or two vibrational periods - forming products with nonstatistical energy distributions.