BrO与NO_2反应机理的密度泛函理论研究  

Reaction mechanisms studies of density functional theory on the reaction of BrO radical and NO_2

作　　者：王桂荣[1] 董玉慧[2] 廉淑芹[1] 杜丹[1] 

机构地区：[1]徐州医学院药学院,江苏徐州221004 [2]潍坊科技学院,山东潍坊262700

出　　处：《计算机与应用化学》2013年第9期987-991,共5页Computers and Applied Chemistry

基　　金：国家自然科学基金(21103147);江苏高校优势学科建设工程资助项目

摘　　要：利用密度泛函理论对BrO自由基与NO2反应机理进行了深入探讨,在B3LYP/6-31G(3df)水平上对该反应体系的反应物、中间体、过渡态以及产物进行几何构型优化,对反应通道进行了IRC(内禀坐标)路径解析,分析了沿各反应通道的能垒,讨论了反应过程中化学键的断裂、生成以及键的变化规律,比较得出生成Br的主要的反应通道。The reaction paths for BrO and NO2 have been studied by density functional theory. The geometries of the reactants, intermediates, structure transition states and products have been optimized at the B3LYP/6-31G（3df） level. IRC （intrinsic reaction coordinate） calculations have also been processed to validate the connection relationship of the stationary points. The energy barriers and dissociation energies were calculated. The energies with zero point energy correction have been calculated, the characters of the major critical points have been discussed by topological analysis of the electronic density, and the chemical bonds have been discussed. It was found that the main reaction pathway that produced bromine took place.

关 键 词：密度泛函理论 自由基 反应机理 过渡态 反应通道 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]