FC(O)O_2的结构及其自由基与NO反应的微观机理研究  

Structure of FC(O)O_2 and the mechanism of its reaction with NO

作　　者：周翔[1] 张萱[1] 刘爱芬[1] 曾祥华[1] 

机构地区：[1]扬州大学物理科学与技术学院,扬州225002

出　　处：《物理学报》2010年第7期5128-5134,共7页Acta Physica Sinica

基　　金：江苏省科技计划(批准号:BG2007026)资助的课题~~

摘　　要：用密度泛函理论(DFT)和哈特里-福克(HF)从头计算方法和半经验势方法等研究了FC(O)O2的结构和振动性质.在DFT中采用B3LYP方法,在6-311G(d)基组上对FC(O)O2自由基与NO反应的微观过程进行了分析.首先给出了各反应物、中间体、过渡态和生成物的几何构型,然后计算了它们的能量和频率,通过频谱分析得到反应的中间体和过渡态信息,即FC(O)O2与NO反应为多反应通道,势垒高度和反应速度给出主要通道是FC(O)O2+NO→bM→bT→FC(O)O+NO2,主要产物是自由基FC(O)O和NO2.Density functional theory was performed to study the reaction mechanism of the reaction of FC（O）O2 with NO.The geometric configurations of reactants,intermediates,transition states and products were optimized by B3LYP method at 6-311G（d） level.The energies of stationary points along the pathway were also calculated.Intermediates and transition states were confirmed by the results of vibrational analysis.From the results of the mechanism of the reaction of FC（O）O2 with NO,we found that the reaction of FC（O）O2＋NO has four pathways and several steps.Comparing the four pathways＇ activation energies,we can find that the pathway FC（O）O2＋NO→bM→bT→FC（O）O＋NO2 is the main reaction pathway and the main products are FC（O）O radical and NO2,which is in good agreement with the result reported in the literature.

关 键 词：密度泛函理论 FC(O)O2 NO 反应机理 

分 类 号：O643.12[理学—物理化学]