Autor(es):
Rodrigues, S. P. J. 
; Varandas, A. J. C.
Data: 1999
Identificador Persistente: http://hdl.handle.net/10316/10409
Origem: Estudo Geral - Universidade de Coimbra
Detalhes do Documento
On the Rate Constant for the Association Reaction H + CN + Ar → HCN + Ar
Descrição
The importance of the chaperon mechanism (via ArCN or ArH complex formation) is investigated for the title reaction. All calculations employ the classical trajectory method to obtain the reactive cross sections while the equilibrium constants are estimated from statistical mechanics. A detailed analysis of the various approximations to the equilibrium constant is presented. Exploratory calculations based on the energy transfer mechanism are also reported. In addition, the decay rates of the HCN* and ArCN* species are examined in order to get insight on the detailed microscopic molecular dynamics. The chaperon mechanism is found to be important only at low temperatures, while the energy-transfer mechanism dominates for moderate and high ones. http://dx.doi.org/10.1021/jp9906076
The importance of the chaperon mechanism (via ArCN or ArH complex formation) is investigated for the title reaction. All calculations employ the classical trajectory method to obtain the reactive cross sections while the equilibrium constants are estimated from statistical mechanics. A detailed analysis of the various approximations to the equilibrium constant is presented. Exploratory calculations based on the energy transfer mechanism are also reported. In addition, the decay rates of the HCN* and ArCN* species are examined in order to get insight on the detailed microscopic molecular dynamics. The chaperon mechanism is found to be important only at low temperatures, while the energy-transfer mechanism dominates for moderate and high ones. http://dx.doi.org/10.1021/jp9906076
Tipo de Documento
Artigo
Idioma Inglês
Idioma Inglês
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