CH3SH与O（^3P）反应的密度泛函理论研究  

Study on Reaction between CH3SH with O（^3P） by Density Functional Theory

作　　者：谢兵[1] 胡武洪[1] 

机构地区：[1]长江师范学院化学系,重庆涪陵408003

出　　处：《山西大学学报（自然科学版）》2008年第1期95-98,共4页Journal of Shanxi University(Natural Science Edition)

基　　金：教育部"春晖计划"资助(031303)

摘　　要：用量子化学密度泛函理论(DFT)方法,对CH3SH与O(3P)的反应进行了理论研究.在B3LYP/6-31G*,B3LYP/6-311++G**水平上,优化了反应势能面上各驻点(反应物、产物、中间体和过渡态)的几何构型,在B3LYP/6-311++G**水平上通过内禀反应坐标(IRC)计算和振动分析,对过渡态进行了确认.在CCSD(T)/6-311++G**水平上进行了单点能量计算,并确定了反应机理.研究结果表明,反应主要产物为CH3SOH.By means of the density functional theory（DFT） methods,the reaction between CH3SH and O （3p） was studied. The geometries for the transition states,intermediates,reactants and the products had been completely optimized at B3LYP/6-31G＊ ,B3LYP/6-311＋＋G＊＊ and computational levels. All the transition states was verified by the vibrational analysis and the internals reaction coordinate （IRC） calculations. The relative single-point energies were further calculated at the CCSD（T）/6-311＋＋G＊＊ level. The results of this theoretical study indicated that the products of reaction CHaSH with O （^3p） were SH3SOH.

关 键 词：CH3SH 反应机理 DFT 

分 类 号：O641.121[理学—物理化学]