Collect. Czech. Chem. Commun.
1993, 58, 234-243
https://doi.org/10.1135/cccc19930234
Temperature Dependences in the O + OH → O2 + H Reaction. Quasiclassical Trajectory Calculation
Viliam Klimoa, Martina Bittererováb, Stanislav Biskupičb, Ján Urbana and Miroslav Micova
a Polymer Institute, Slovak Academy of Sciences, 842 36 Bratislava, Slovak Republic
b Department of Physical Chemistry, Slovak Technical University, 812 37 Bratislava, Slovak Republic
Abstract
The reaction O + OH → O2 + H in conditions of combustion of hydrocarbons and polymers was modelled by using the method of quasiclassical trajectories. The potential energy surface was determined by the multiconfiguration interaction method and fitted with the analytical form of the extended LEPS function. Attention was paid to the mean values of the vibrational and rotational quantum numbers of O2 molecules and their temperature dependence. The temperature dependence of the mean lifetime of the OOH collision complex was also examined. The calculated rate constants were analyzed and compared with the experimental data over the temperature region of the combustion processes.
