BrONO2与O（^3 P）气相反应微观机理的理论研究  

DFT Study on the Reaction Mechanism of BrONO2＋ O（^3 P）

作　　者：迟绍明[1] 陈蓉[1] 

机构地区：[1]云南师范大学化学化工学院,云南昆明650092

出　　处：《云南师范大学学报（自然科学版）》2006年第6期43-47,共5页Journal of Yunnan Normal University:Natural Sciences Edition

基　　金：云南省自然科学基金资助项目(2002B0032M)

摘　　要：采用密度泛函理论计算方法B3LYP[1,2]/6-31G(d),对BrONO2+O(3P)的反应机理进行了理论计算,求得的各过渡态均通过频率振动分析加以确认。计算结果表明:该反应有3种反应通道,由于反应BrONO2+O(3P)→BrO+NO3的活化能最低(5.32KJ.mol-1),是主反应通道.但BrONO2+O(3P)→O2NO2+Br也是可能进行的,因为它的反应活化能比较小。The reaction mechanism of BrONO2 ＋ O（^3 P） has been studied by using B3LYP/6- 31G（d） method. The transition states of various possible reaction pathways are obtained and are verified by frequency analysis. The results show that there are three possible reaction pathways for the reaction. The reaction of BrONO2＋ O（^3 P）→Br2＋NO3 is the main one because of its activation energy is the lowest, 5.32KJ·mol^-1. The reaction pathway （c） can also occur for their lower activation energies.

关 键 词：硝酸溴 O(^3 P) 密度泛函理论 反应机理 过度态 

分 类 号：O641.12[理学—物理化学]