Temperature Dependences in the O + OH → O2 + H Reaction. Quasiclassical Trajectory Calculation
1993 ◽
Vol 58
(2)
◽
pp. 234-243
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Keyword(s):
The Mean
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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.
1993 ◽
Vol 49
(3)
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pp. 379-384
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1980 ◽
Vol 23
(3)
◽
pp. 630-645
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2017 ◽
Vol 9
(02)
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Keyword(s):