AB-INITIO PREDICTION OF THE BARRIER HEIGHT FOR ABSTRACTION OF HYDROGEN FROM H2O2 BY CLO RADICAL

Authors
FRANCISCO JS SANDER SP
Citation
Js. Francisco et Sp. Sander, AB-INITIO PREDICTION OF THE BARRIER HEIGHT FOR ABSTRACTION OF HYDROGEN FROM H2O2 BY CLO RADICAL, Molecular physics, 85(6), 1995, pp. 1069-1071
Citations number
8
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Molecular physics → ACNP
ISSN journal
00268976
Volume
85
Issue
6
Year of publication
1995
Pages
1069 - 1071
Database
ISI
SICI code
0026-8976(1995)85:6<1069:APOTBH>2.0.ZU;2-P
Abstract
The reaction of ClO radicals with H2O2 has been investigated by ab ini tio molecular orbital theory with a variety of basis sets and levels o f correlation. At the QCISD(T)/6-311 + + G(2df,2p) level of theory the heat of reaction for ClO + H2O2 is -8.4 +/- 2 kcal mol(-1) and the cl assical barrier height is 7.6 +/- 2 kcal mol(-1).