Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10410
Title: Dynamics Study of the Reaction Ar + HCN → Ar + H + CN
Authors: Rodrigues, S. P. J. 
Varandas, A. J. C. 
Issue Date: 30-Jul-1998
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 102:31 (1998) 6266-6273
Abstract: A dynamics study of the reaction Ar + HCN → Ar + H + CN for a wide range of initial vibrational and translational energies is reported. All calculations have been carried out with the quasiclassical trajectory method and a realistic potential energy surface for ArHCN. An attempt is made to reproduce the thermal rate coefficient for the reaction. Agreement with experiment is found to be good, and the limitations of the approach are stressed. A brief analysis of rotational effects, energy transfer, and unimolecular dissociation of highly excited HCN* molecules is also presented.
URI: http://hdl.handle.net/10316/10410
ISSN: 1089-5639
DOI: 10.1021/jp981466v
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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