NH_2NO_2重排反应的理论研究

THEORETICAL STUDY OF REARRANGEMENT OF NH_2NO_2

本文用从头算方法计算了200～2000K温度范围内NH_2NO_2重排反应的热力学函数改变值,等容热容,反应的A因子和速度常数;以及热容随温度的变化关系。结果表明,该反应是一吸热反应,是不能自发进行的。此外还发现,重排反应的速度常数满足关系logk(s^(-1)=(16.72±0.77)—40.70/2.3RT,此与文献预测结果相符。

The changes of thermodynamic functions,heat capacities,A factors,and the rate constants were calculated at a range of temperature 200～2000K for the title reaction. The temperature formula of the heat capacity was also obtained.The results show that the reaction is endo—thermal and can not go on spontaneously.In addition,we also found that the temperature dependence of the rate constants is logk(s^(-1)=(16.72± 0.77)—40.70/2.3RT,which is agreement with the expectation of literature.