BrONO2与Br（^2P3／2）气相反应的密度泛函理论研究  

DFT Study on the Reaction Mechanism of BrONO2 and Br(2P3/2)

作　　者：迟绍明[1] 方芳[1] 田国才[1] 陶建民[1] 李国宝[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：《云南化工》2004年第4期1-4,共4页Yunnan Chemical Technology

基　　金：国家自然科学基金资助项目(29763002);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和基组6 31G(d),对BrONO2+Br(2P3/2)的反应机理进行了理论计算,得到各种可能反应途径的过渡态,并经过频率振动分析和内禀反应坐标(IRC)分析加以确认。结果表明:该反应是3通道反应,其中BrONO2+Br→Br2+NO3的反应活化能(5.25kJ/mol)最低,是反应主通道。Reaction mechanism of BrONO_2 and Br (~2P_(3/2)) was studied by the use of B3LYP/6-31G(d) method. Transition state of various possible reaction pathways were obtained and verified by frequency analysis and intrinsic reaction coordinate (IRC) analysis. Result showed that the reaction was a three-channel complex and activation energy of the main reaction BrONO_2+Br(_3/2)→Br_2+NO_3?was 5.25?kJ/mol, which was the lowest.

关 键 词：BrONO2 硝酸溴 密度泛函理论 反应机理 气相反应 3通道反应 反应途径 过渡态 

分 类 号：O643.131[理学—物理化学]