Theoretical Study on the Reaction Mechanism of between HN and O3

The reaction mechanism of the triplet-state NH+O3→HNO+O2has been studied by using ab initio MO method. The geometries of reactants, transition state, intermediate and prod-ucts have been optimized with HF/6-31++G** basis set and verified by frequency analysis. The single point calculation of the species have been performed by Mller-Plesset Perturbation theory up to 2nd order. The zero-point energies are also corrected, the results show that the re-action molecules combine with each other first to form an energy-enriched intermediate, fol-lowed by decomposition of the intermediate to give HNO and O2.