Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/8261
Title: Kinetics and dynamics of O + OClO reaction in a modified many-body expansion potential energy surface for ClO3
Authors: Teixeira, O. B. M. 
Marques, J. M. C. 
Varandas, A. J. C. 
Issue Date: 2007
Citation: International Journal of Chemical Kinetics. 39:7 (2007) 422-430
Abstract: The ClO3 many-body expansion potential energy surface of Farantos and Murrell (Int J Quantum Chem 1978, 14, 659) has been modified along the minimum energy path for the reaction O + OClO rarr ClO + O2 such as to conform with the available kinetics data. The dynamics of the title reaction is also studied for temperatures of relevance in stratospheric chemistry. Two mechanisms for ClO + O2 formation are identified: (i) direct abstraction of a terminal oxygen atom from the OClO reactant and (ii) formation of an intermediate ClO3 complex followed by dissociation. The novel potential energy surface gives also a good description of the kinetics of the reaction Cl + O3 rarr ClO + O2. © 2007 Wiley Periodicals, Inc. Int J Chem Kinet 39: 422-430, 2007
URI: http://hdl.handle.net/10316/8261
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

Files in This Item:
File Description SizeFormat 
obra.pdf718.79 kBAdobe PDFView/Open
Show full item record

Page view(s)

88
checked on Jun 12, 2019

Download(s)

108
checked on Jun 12, 2019

Google ScholarTM

Check


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.