English   español  
Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/9293
Compartir / Impacto:
Estadísticas
Add this article to your Mendeley library MendeleyBASE
Citado 21 veces en Web of Knowledge®  |  Pub MebCentral Ver citas en PubMed Central  |  Ver citas en Google académico
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar otros formatos: Exportar EndNote (RIS)Exportar EndNote (RIS)Exportar EndNote (RIS)
Título

The gas-phase reaction between O3 and HO radical: a theoretical study

Autor Mansergas, Alex; Anglada Rull, Josep M.
Palabras clave Ab initio calculations
Atmospheric chemistry
Ozone chemistry
Radicals
Transition states
Fecha de publicación 13-jun-2007
EditorJohn Wiley & Sons
Citación ChemPhysChem 8(10): 1534-1539 (2007)
ResumenWe report a theoretical study on the reaction of ozone with hydroxyl radical, which is important in the chemistry of the atmosphere and in particular participates in stratospheric ozone destruction. The reaction is a complex process that involves, in the first stage, a pre-reactive hydrogen-bonded complex (C1), which is formed previous to two transition states (TS1 and TS2) involving the addition of the hydroxyl radical to ozone, and leads to the formation of HO4 polyoxide radical before the release of the products HO2 and O2. The reaction is computed to be exothermic by 42.72 kcal mol-1, which compares quite well with the experimental estimate, and the energy barriers of TS1 and TS2 with respect to C1 are computed to be 1.80 and 2.26 kcal mol 1 at 0 K. A kinetic study based on the variational transition state theory (VTST) predicts a rate constant, at 298 K, of 7.37B 10 14 cm3 molecule-1 s-1, compared to the experimentally recommended value of 7.25x10^(-14) cm3 molecule-1 s-1.
Descripción 6 pages, 3 figures.-- PMID: 17566136 [PubMed].-- Supplementary information (10 pages, figures S1-S2, tables S1-S5) available at the publisher's site:
http://www.wiley-vch.de/contents/jc_2267/2007/f700115_s.pdf
Versión del editorhttp://dx.doi.org/10.1002/cphc.200700115
URI http://hdl.handle.net/10261/9293
DOI10.1002/cphc.200700115
ISSN1439-7641
Aparece en las colecciones: (IQAC) Artículos
Ficheros en este ítem:
No hay ficheros asociados a este ítem.
Mostrar el registro completo
 



NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.