This demonstrates that our fitting method has a comparative accuracy with high level ab initio methods and also supports the conclusion that N-N bond dissociation is the dominant initial steps of gas-phase DMNA decomposition.

• 使用微正则变分过渡态计算了N-N键断裂反应速率常数,结果与文献实验值相一致,也表明校正拟合计算方法的正确性,同时也进一步证明了N-N键断裂为气相DMNA起始热分解的主要途径。