N_2O与氧负离子微观反应机理的理论研究

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

采用G3B3//B3LYP理论水平对反应O-+N2O的双重电子态势能面反应机理进行了详细的理论研究.该反应涉及的各个稳定点的构型、振动频率是在B3LYP/6-311++G(d,p)理论水平下计算的.计算结果表明,得到的反应焓变与已有实验值相吻合,该反应主反应通道是O-+N2O→NO+NO-,而生成O2-+N2的反应通道是次反应通道.

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.