A low-energy quasiclassical trajectory study of O(3P)+OH(2Π) →O2(3Σ−g)+H(2S). I. Cross sections and reaction dynamics

Quasiclassical trajectory calculations for the title reaction have been carried out using the recent DMBE III (double many body expansion) potential-energy surface by Varandas et al. (1988). The dynamics of complex formation were studied in detail and two different types of complexes, referred to as close and distant complexes, were observed. Corresponding cross sections and reaction cross sections are reported as a function of diatom rotational quantum number and atom–diatom relative translational energy in the range 0.25–2.0 kcal/mol. The cross sections decrease with increasing translational energy. The rotational-state dependence of the reaction cross section is found to be complicated. One interesting observation is that the cross section for the rotational ground state is much smaller than for other rotational states. The features in the cross sections are related to the shape of the potential-energy surface and the reaction dynamics.