On the mechanism of the BrO + CH{sub 2}O reaction

Journal Article · Thu Oct 21 00:00:00 EDT 1999 · Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory

DOI:https://doi.org/10.1021/jp991757j· OSTI ID:20001112

Hansen, J C; Li, Y; Francisco, J S; Li, Z

The mechanism of the reaction of BrO + CH{sub 2}O has been examined using density functional and quadratic configuration interaction molecular orbital methods. The most favorable pathway is found to be the abstraction of hydrogen from CH{sub 2}O by BrO radicals. The activation energy barrier for the process is estimated as 219 {+-} 3 kcal mol{sup {minus}1}. Results from discharge flow/mass spectroscopy experiments support the finding that the major products of the reaction are HOBr and HCO radicals. The rate of the BrO + CH{sub 2}O reaction has been estimated by using transition state theory.

• Research Organization: Purdue Univ., West Lafayette, IN (US)
• OSTI ID: 20001112
• Journal Information: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Journal Name: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory Journal Issue: 42 Vol. 103; ISSN 1089-5639; ISSN JPCAFH
• Country of Publication: United States
• Language: English

Related Subjects

54 ENVIRONMENTAL SCIENCES
ATMOSPHERIC CHEMISTRY
BROMINE OXIDES
CHEMICAL REACTION KINETICS
FORMYL RADICALS
MOLECULAR ORBITAL METHOD
RADICALS