CH3I与O（^3P）反应的理论研究  

Theoretical Study on Reaction Between O（^3p） and CH3I

作　　者：徐建华[1] 胡武洪[1] 

机构地区：[1]涪陵师范学院化学系,重庆涪陵408003

出　　处：《西南师范大学学报（自然科学版）》2006年第2期83-87,共5页Journal of Southwest China Normal University(Natural Science Edition)

基　　金：重庆市教委科学技术研究资助项目(031303).

摘　　要：用密度泛函理论(DFT)方法,对O(3P)与CH3I的反应机理进行了理论研究．在UB3LYP／6—311++G(d, p)水平上(对I原子使用赝势基组)优化了反应物、产物、中间体和过渡态的几何构型,并用耦合簇理论CCSD(T) 计算了单点能量．为了确证过渡态的真实性,在UB3LYP水平上进行了内禀坐标(IRC)计算和频率分析．研究结果表明,该反应存在3条通道,其中生成CH2I和OH的通道为反应的主要通道,反应的活化能为66．1 kJ／mol．The reaction between O（^3P） and CH3I has been studied by means of the density functional theory（DFT） methods. The geometries for the reactants, products, intermediates and transition states had been completely optimized at B3LYP/6-311＋ ＋G（d,p）（LANL2DZdp for I） computational levels. All the transition states had been verified by the vibrational analysis and the internals reaction coordinate calculations. The calculation results make clear that the main reaction channel is Re-2TS P2（CH2I＋OH） and the main product is CH2I＋OH.

关 键 词：反应机理 密度泛函理论 耦合簇理论 CH3I 

分 类 号：O641.121[理学—物理化学]