We report a new single-valued potential energy surface for the ground state of H02 from the double many-body expansion (DMBE) method. This new surface conforms with the three-body energy of recent ab initio CAS SCF/CCI calculations corrected by the DMBE-SEC method and reproduces the most accurate estimates of the experimental dissociation , equilibrium geometry, and quadratic force constants for the hydroperoxyl radical. Using this new H02 (DMBE ) potential energy function, exploratory dynamics calculations of the 0 + OH - O2 + PI reaction have also been carried by the quasiclassical trajectory method. Thermal rate coefficients are reported for T = 250, 1250, and 2250 K that shown to be in good agreement with the best reported measurements
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Pastrana et al. (1990) studied this question.