Quasiclassical trajectory calculations of the thermal rate coefficients for the reactions H(D)+O2→OH(D)+O and O+OH(D)→O2+H(D) as a function of temperature

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Abstract
Thermal rate coefficients are calculated for the reaction, (1), H+O2→OH+O and its reverse, (−1), O+OH→O2+H, using the quasiclassical trajectory method and the most recently reported double many‐body expansion (DMBE IV) potential energy surface for the ground electronic state of the hydroperoxyl radical. The full range of temperatures for which experimental data is available in the literature has been covered, namely, 1000≤T≤3000 K for reaction (1) and 150≤T≤3000 K for reaction (−1). The equilibrium constant has also been evaluated. In addition, calculations of the isotopic effect on the thermal rate coefficient for the deuterated reactions D+O2→OD+O and O+OD→O2+D, and equilibrium constant, are reported. The theoretical results are shown to be in good agreement with the most recent and accurate experimental measurements.

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