Ab initio calculations on the reaction mechanism for the radical reaction CH3+ClO

Citation
Xg. Zhou et al., Ab initio calculations on the reaction mechanism for the radical reaction CH3+ClO, PHYS CHEM P, 3(17), 2001, pp. 3662-3666
Citations number
20
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN journal
1463-9076 → ACNP
Volume
3
Issue
17
Year of publication
2001
Pages
3662 - 3666
Database
ISI
SICI code
1463-9076(2001)3:17<3662:AICOTR>2.0.ZU;2-B
Abstract
The probable reaction mechanism for the reaction of methyl and chlorine mon oxide radicals has been studied using the G2MP2 method. Among the six possi ble pathways, the present calculations show that production of methoxyl rad ical and chlorine atom, and formaldehyde and hydrogen chloride are the two most significant, and their reaction barriers are very close in energy. Sim ple RRKM calculations have been performed to compare these two main channel s in detail. On the basis of detailed comparison with the experimental resu lts, the present theoretical results are generally considered to be good.