Theoretical study on the reaction mechanism of O~-+N_2O

The reaction of O-anion with N2O has been studied theoretically using density functional theory and ab initio method.The doublet electronic state potential energy surface are calculated at the G3B3//B3LYP level of theory.Since the isomer and transition state involved in the most favorable pathway are all lower than the reactants in energy,they are expected to be fast,as confirmed by experiment.So these reactions may be of significance in atmospheric and combustion chemistry.Our results may be helpful for future experimental investigation of the title reaction.