Abstract
We report quantum dynamics calculations of the O+OH→H+O2 reaction on the CHIPR (Varandas, 2013) and DMBE IV (Pastrana et al., 1990) potential energy surfaces (PESs) for ground-state HO2 using the 3D time-dependent wavepacket formalism based on hyperspherical coordinates. Reaction probabilities for J=0 are calculated for several initial rovibrational states of the OH radical (v=0; j=0–5). The J-shifting approximation is used to obtain initial state selected rate-coefficients in the range 0–400K. Total and state-to-state rate-coefficients are predicted in good agreement with recent experimental studies and theoretical calculations.
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