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- Title
Reaction of CH<sub>3</sub>O<sub>2</sub> and HO<sub>2</sub>: Ab initio characterization of dimer structure and vibrational mode analysis for reaction mechanisms.
- Authors
Zhou, Xin‐Ming; Zhou, Zheng‐Yu; Wu, Qun‐Yan; Jalbout, Abraham F.; Zhang, Nan
- Abstract
All species involved in the multi-channel reaction of CH3O2 with HO2 have been investigated using density functional theory (DFT). The molecular geometries for various species are optimized employing the B3LYP method implementing the 6-311++G** basis set. The relative energies of all species are calculated at the same level theory. The results show that there are two kinds of channels: singlet and triplet. The singlet channel involves four intermediates and six transition states. The triplet channel includes two intermediates and two transition states. There are four kinds of reaction products: CH3OOH + 1O2, CH3OH + O3, CH4 + 2O2, and CH3OOH + 3O2. The vibrational mode analysis is used to elucidate the relationships of the intermediates, the transition states, and the products. The extensive investigation shows that the reaction mechanism is reliable. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
- Subjects
REACTION mechanisms (Chemistry); OZONE; DENSITY functionals; OXIDATION; GEOMETRY; CHEMICAL reagents
- Publication
International Journal of Quantum Chemistry, 2006, Vol 106, Issue 2, p514
- ISSN
0020-7608
- Publication type
Article
- DOI
10.1002/qua.20766