A COMPUTATIONAL STUDY OF THE REACTION BETWEEN FO RADICALS AND METHANE

Authors
FRANCISCO JS SU Y
Citation
Js. Francisco et Y. Su, A COMPUTATIONAL STUDY OF THE REACTION BETWEEN FO RADICALS AND METHANE, Chemical physics letters, 215(5), 1993, pp. 417-422
Citations number
17
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
215
Issue
5
Year of publication
1993
Pages
417 - 422
Database
ISI
SICI code
0009-2614(1993)215:5<417:ACSOTR>2.0.ZU;2-V
Abstract
The energetics of the reactions of FO radicals with methane is examine d using ab initio molecular methods. The best estimate of the heat of reaction DELTAH(r,0)0 is 4.2 +/- 2 kcal mol-1 and DELTAH0(not-equal) i s 16.1 +/- 2 kcal mol-1 calculated at the QCISD(T)/6-311 + + G(2df, 2p ) level of theory. The atmospheric implication of this activation ener gy is discussed.