Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10409
Title: On the Rate Constant for the Association Reaction H + CN + Ar → HCN + Ar
Authors: Rodrigues, S. P. J. 
Varandas, A. J. C. 
Issue Date: 12-Aug-1999
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 103:32 (1999) 6366-6372
Abstract: 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.
URI: http://hdl.handle.net/10316/10409
ISSN: 1089-5639
DOI: 10.1021/jp9906076
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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