Theoretical Study on the Reaction Mechanism Of NH And HO3

The gas phase reaction of imidogen, NH, and HO3 have been studied computationally on the doubletpotential energy surface (PES). The mechanism of two main products are discussed in this work. In kinetic point ofview, suitable barrier energies and the number of transition state can caused the suggested pathways are possible andfavour. In thermodynamic aspect, two obtained products with large value in standard Gibbs free energies of reactionsare most stable in comparison with the reactants.

Keywords:

Imidogen , doublet state , mechanism , potential energy surface