A quantum model Hamiltonian to treat reactions of the type X+YCZ(3)-> XY+CZ(3): Application to O(P-3)+CH4 -> OH+CH3

A quantum model Hamiltonian to treat reactions of the type X+YCZ(3)-> XY+CZ(3): Application to O(P-3)+CH4 -> OH+CH3

In this paper we present a model Hamiltonian to treat the dynamics of reactions of the general type X+YCZ3→XY+CZ3, where the CZ3 group has C3v symmetry. The main assumption of the model is that CZ3 maintains its symmetry during the reaction. The Hamiltonian we derive can be used as the starting poin...

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Detalhes bibliográficos
Principais autores: Palma, J, Clary, D
Formato: Journal article
Idioma:English
Publicado em: 2000
Descrição
Resumo:In this paper we present a model Hamiltonian to treat the dynamics of reactions of the general type X+YCZ3→XY+CZ3, where the CZ3 group has C3v symmetry. The main assumption of the model is that CZ3 maintains its symmetry during the reaction. The Hamiltonian we derive can be used as the starting point for more simplified models. We present here one of these simpler models and use it to study the role of the umbrella vibrational motion in the reaction O(3P)+CH4→OH+CH3. Finally, we compare our results with previous theoretical and experimental results. © 2000 American Institute of Physics.

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