6533b826fe1ef96bd12848a2
RESEARCH PRODUCT
Ab initio study on the mechanism of the atmospheric reaction OH + O3--HO2 + O2.
Julio Peiró-garcíaIgnacio Nebot-gilsubject
Reaction mechanismAtmospheric reactionsAb initio quantum chemistry methodsChemistryRadicalAtmospheric chemistryAb initioPhysical chemistryPhysical and Theoretical ChemistryAtomic and Molecular Physics and OpticsTransition statedescription
The atmospheric reaction (1) OH + O 3 → + O 2 was investigated theoretically by using MP2, QCISD, QCISD(T), and CCSD(T) methods with various basis sets. At the highest level of theory, namely, QCISD, the reaction is direct, with only one transition state between reactants and products. However, at the MP2 level, the reaction proceeds through a two-step mechanism and shows two transition states, TS1 and TS2, separated by an intermediate, Int. The different methodologies employed in this paper consistently predict the barrier height of reaction (1) to be within the range 2.16 - 5.11 kcal mol -1 , somewhat higher than the experimental value of 2.0 kcal mol -1 .
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-08-07 | Chemphyschem : a European journal of chemical physics and physical chemistry |