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Isotopic effect in the O(1D) + DH reaction and H + OD <- > OH + D equilibrium.
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Orientador(es)
Resumo(s)
In this work a recent double-valued potential energy surface for water molecule [1] is used in order to study the isotopic effect in O(1D) + DH reaction, by using quasiclassical trajectory calculations (QCT).
Descrição
Here we compare our results with those already published. Possible contributions of the excited surfaces are also taken into account. At 2.05, 3.7, and 4.55 kcal mol-1 collision energies we have studied the cross section, the life time for the complex formed, the opacity function, the energy distribution of the products, the isotopic effect OD/OH and the angular distribution of the products. We also discuss the contribution of the insertion and abstraction mechanisms. In order to corroborate experimental results, we have also studied the H + OD OH + D equilibrium.