A molecular dynamics study of the reaction H2+OH→H2O+H

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Abstract
Classical trajectory calculations have been performed to determine the influence of translational temperature, H2 vibrational energy, H2 rotational energy, OH vibrational energy, and OH rotational energy on the reaction H2+OH→H2O+H. The potential energy surface was a modification of the Schatz–Elgersma analytical fit to the Walsh–Dunning surface. Reactivity increases with translational temperature, and is most strongly influenced by it. Rotational excitation of either or both molecules suppresses reactivity. Vibrational excitation of H2 enhances reactivity, and vibrational excitation of OH has no effect. A thermal rate coefficient was computed for the reaction at 1200 and 2000 K. The computed value compares favorably with the experiment at 2000 K, while the agreement at 1200 K is less satisfactory. The agreement between theory and experiment at both temperatures indicates that the potential surface is a reasonable representation of the HHOH potential energy surface.