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Computational study on the mechanism and kinetics for the reaction between HCHO and HO2
- Publication Year :
- 2017
- Publisher :
- Taylor & Francis, 2017.
-
Abstract
- The reaction mechanism of HCHO with HO2 radical has been studied at CBS-QB3 level of theory. Three direct hydrogen abstraction processes, one double hydrogen transfer mechanism, three cooperative hydrogen abstraction processes, and one additional channel have been identified for HCHO + HO2 reaction. The calculated results indicate that the additional mechanism of HOCH2OO formation as well as the direct hydrogen abstraction process of HOC + H2O2 formations is dominant. Other channels may be negligible due to the high barrier heights. Rate constants and branching ratios have been estimated by means of the conventional transition state theory with zero-curvature tunnelling over the temperature range of 275–1800 K. The calculation shows that the overall rate constant in the temperature of 275–1800 K is mainly dependent on the channel of HOCH2OO formation. The three-parameter expression for the total rate constant is fitted to be cm3 molecule−1 s−1 between 275 and 1800 K.
- Subjects :
- Reaction mechanism
010304 chemical physics
Chemistry
General Chemical Engineering
Kinetics
Thermodynamics
General Chemistry
Atmospheric temperature range
010402 general chemistry
Condensed Matter Physics
Branching (polymer chemistry)
Hydrogen atom abstraction
Photochemistry
01 natural sciences
0104 chemical sciences
Transition state theory
Reaction rate constant
Modeling and Simulation
0103 physical sciences
General Materials Science
Quantum tunnelling
Information Systems
Subjects
Details
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....54959622d8d31535a8fc77dfe39d10a3
- Full Text :
- https://doi.org/10.6084/m9.figshare.4786258