Utilize este identificador para referenciar este registo: http://hdl.handle.net/10400.1/6780
Título: Isotopic effect in the O(1D) + DH reaction and H + OD <- > OH + D equilibrium.
Autor: Rio, Carolina
Brandão, João
Wang, Wenli
Data: Jul-2005
Resumo: 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.
Peer review: yes
URI: http://hdl.handle.net/10400.1/6780
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