Trajectory calculations on the H+O2→OH+O combustion reaction
- 15 February 1978
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 68 (4) , 1689-1694
- https://doi.org/10.1063/1.435936
Abstract
The endothermic H+O2→OH+O reaction is important in combustion processes. The system is characterized by a nonlinear intermediate, HO2. A modified LEPS surface is described which can successfully model this bent intermediate. Trajectory calculations using this surface indicate a considerable enhancement in the reaction probability due to vibrational excitation of the O2 molecule. The contribution to the total rate constant from the higher vibrational levels of O2 (v=4,5,6) appears to be significant at the high temperatures (1600 °K and above) encountered in combustion processes.Keywords
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