THE NATURE AND ROLE OF QUANTIZED TRANSITION-STATES IN THE ACCURATE QUANTUM DYNAMICS OF THE REACTION O+H2-]OH+H

Accurate quantum mechanical dynamics calculations are reported for the reaction probabilities of O(3P) + H-2 --> OH + H with zero total angular momentum on a single potential energy surface. The results show that the reactive flux is gated by quantized transition states up to the highest energy studied, which corresponds to a total energy of 1.90 eV. The quantized transition states are assigned and compared to vibrationally adiabatic barrier maxima; their widths and transmission coefficients are determined; and they are classified as variational, supernumerary of the first kind, and supernumerary of the second kind. Their effects on state-selected and state-to-state reactivity are discussed in detail.