An investigation of the formation of OBrO radicals from the HO plus HOBrO reaction

Citation
S. Guha et Js. Francisco, An investigation of the formation of OBrO radicals from the HO plus HOBrO reaction, CHEM P LETT, 346(5-6), 2001, pp. 497-502
Citations number
11
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
0009-2614 → ACNP
Volume
346
Issue
5-6
Year of publication
2001
Pages
497 - 502
Database
ISI
SICI code
0009-2614(20011012)346:5-6<497:AIOTFO>2.0.ZU;2-E
Abstract
The geometries, vibrational spectra, and relative energetics of the formati on of OBrO radicals during the reaction between hydroxyl radicals and HOBrO have been examined by using various ab initio methods. The heat of reactio n for the formation of OBrO radicals from the reaction between HO and HOBrO is -37.0 kcal mol(-1), while the energy barrier for activation of the reac tion is 3.9 kcal mol-1. Results suggest that the reaction between HO and HO BrO species could serve as a minor source of OBrO radicals in the atmospher e. (C) 2001 Published by Elsevier Science B.V.