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The dynamics of the reaction H + OH $\to$ O (3P) + H2 have been studied in aseries of quasi-classical trajectory (QCT) calculations and transition statetheory (TST) methods using high quality 3A' and 3A'' potential energy surfaces(PESs). Accurate OH (v, j) state resolved cross sections and rate constants onboth potential energy surfaces are presented and fitted for OH at (v = 0, j =0-16) and (v = 1, j = 0-6). The cross sections were calculated for differentcollisional energies (Ec), ranging from the threshold energy at each specificrovibrational state up to 1.0 eV with step sizes of 0.1 eV or less. Theyincrease steeply with collision energy when the barrier to reaction can beovercome, after which the cross sections stay nearly constant with energy.State resolved rate constants in the temperature range 200-2500 K are presentedbased on the cross sections. Total thermal rate constants were calculated bysumming the rates for reaction on the 3A' and 3A'' potential energy surfacesweighted by 1/3 and taking into account the thermal populations of therovibrational states of the OH molecules. It is shown that the improvedcanonical variational transition (CVT) treatments with the approximation ofzero-curvature tunneling (ZCT) or small-curvature tunneling (SCT) produceresults more in accord with the QCT results than the TST and CVT methods. Thereactions are governed by the direct reaction mechanism. The rate constants forOH in excited vibrational and rotational states are orders of magnitude largerthan the thermal rate constants, which needs to be taken into account inastrochemical models.

Effects of Reagent Rotation and Vibration on H + OH (v,j) $\to$ O + H2