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在密度泛函理论 B3LYP/6 -31 G*基组下 ,研究 Cl ONO2 + H HONO2 + Cl和 Cl ONO2 + H OH+Cl ONO( cis)及 Cl ONO2 + H OH+ Cl ONO( trans)的反应机理 .计算得到各可能反应途径的过渡态 ,并经过内禀反应坐标 ( IRC)分析加以证实 .三个反应的活化能垒 (分别为 1 9.5 ,2 0 .0和 2 3.2 k J· mol- 1 )相差不大 ,可认为同时发生 .但第一个反应放出的热量较多 ,可以看成是反应的主通道 .
The reaction mechanism of Cl ONO2 + H HONO2 + Cl and Cl ONO2 + H OH + Cl ONO (cis) and Cl ONO2 + H OH + Cl ONO (trans) were studied in the B3LYP / 6-31G * The transition states of all possible reaction routes were calculated and confirmed by IRC analysis.The activation energy barriers of the three reactions (1 9.5, 2.0 0 and 2 3.2 k J · mol -1, respectively) ) Is not much difference can be considered at the same time.But the first reaction to release more calories can be seen as the main channel of reaction.