A multisurface DIM trajectory study of the reaction: O(1D g)+H2(X 1Σ+g)→OH(X 2Π)+H(2S)

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Abstract
The diatomics-in-molecules method has been used to compute potential energy surfaces for the interactions between O(1Dg) atoms and hydrogen molecules, and a multisurface quasiclassical trajectory study of the reaction dynamics for collisions at several different reagent translational energies has been carried out using these potentials. The multisurface nature of the problem was explicitly included by using a surface-hopping computational technique, based on Landau–Zener transition probabilities, which made all of the relevant surfaces available to the trajectory. The product energy distributions predicted by three slightly different DIM models of these surfaces are computed. In all cases, the dynamics of the reactions which begin on the first excited surface are dramatically different from those of reactions which occur on the lowest surface, the only one which was considered in all previous dynamical calculations on this system.