对H_2+NO→H+HNO反应,用从头算方法(UHF/6-31G)做了IRC解析,计算活化能与实验值相符。用Miller的反应Hamilton理论进行了反应动态学分析,指出H_2及NO振动模式可近似地被认为是可分离的模。并用Truhlar等的选态反应速率理论计算了高振动激发态的选态反应速率常数,获得与实验相近的结果。 For H 2 + NO → H + HNO reaction, ab initio method (UHF / 6-31G) was used to do IRC analysis, and the calculated activation energy was consistent with the experimental data. The reaction kinetics analysis was carried out using Miller’s reaction Hamilton theory. It is pointed out that the vibrational modes of H 2 and NO can be considered as separable modes approximately. In addition, the rate constants of excited states of high vibrational excited states were calculated by using the theory of selective reaction rate of Truhlar et al., And the results similar to the experiment were obtained.