Journal of Physical Chemistry A, Vol.102, No.35, 6935-6941, 1998
Quasiclassical trajectory study of the environmental reaction O+HO2 -> OH+O-2
We report a detailed dynamics and kinetics study of the title reaction over the range of translational energies 0.418 less than or equal to E-tr/kJ mol(-1) less than or equal to 62.760 by employing the quasiclassical trajectory method and a recently reported double many-body expansion potential energy surface for ground-state HO3. A comparison of the calculated thermal rate constants with the available experimental results is also presented.
Keywords:POTENTIAL-ENERGY SURFACE;LASER MAGNETIC-RESONANCE;ZERO-POINT ENERGY;GROUND-STATE HO3;ROTATIONAL DISTRIBUTIONS;SATURATED-HYDROCARBONS;H+O2 REACTION;MODEL;KINETICS;DYNAMICS