6533b823fe1ef96bd127e995
RESEARCH PRODUCT
Ab initio study on the mechanism of the HCO+O2→HO2+CO reaction
Julio Peiró-garcíaVíctor M. Ramírez-ramírezIgnacio Nebot-gilMónica Martı́nez-ávilasubject
Reaction mechanismTemperature and pressureComputational chemistryAb initio quantum chemistry methodsChemistryAb initioGeneral Physics and AstronomyPhysical and Theoretical ChemistryHydrogen atom abstractionDiatomic moleculedescription
Abstract The gas-phase reaction HCO+O 2 →CO+HO 2 has been investigated by means of ab initio calculations. The mechanism can proceed through either a direct hydrogen abstraction or addition of O 2 to the formyl radical. The energy barriers calculated at the QCISD(T)/6-311G(2df,2p) level of theory upon QCISD/6-311G(d,p) optimized structures are, respectively, of 2.98 kcal mol −1 for the direct abstraction and of 2.26 kcal mol −1 for the addition. Thus, the results obtained show that there is not a dominant pathway in the HCO+O 2 reaction under atmospheric conditions of temperature and pressure.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-03-01 | Chemical Physics Letters |