Quantum mechanical investigation of the O+H2→OH+H reaction

We report quantum mechanical calculations of cross sections and rate coefficients for the O + H-2 --> OH + H reaction using the chemically accurate potential energy surfaces of (3)A' and (3)A geometry by Rogers et al. [J. Phys. Chem. A 104, 2308 (2000)]. Calculations were performed for total angular momentum quantum number J=0 and the J-shifting approximation was applied to obtain cumulative reaction probabilities, initial state selected reaction cross sections, and thermal rate coefficients. The reliability of the J-shifting approximation was tested by performing accurate calculations for selected values of nonzero J. We obtain thermal rate coefficients in good agreement with experimental data at temperatures lower than 500 K but our calculations predict rate coefficients that are smaller than the experimental values at higher temperatures. (C) 2003 American Institute of Physics.