CH3SH与O（3P）反应的密度泛函理论研究

被引：0
|
作者：
谢兵
胡武洪
机构：
[1] 长江师范学院化学系
[2] 长江师范学院化学系 重庆涪陵408003
来源：
山西大学学报(自然科学版) | 2008年 / 01期
关键词：
CH3SH; 反应机理; DFT;
D O I：
暂无
中图分类号：
O641.1 [化学键理论];
学科分类号：
070304 ; 081704 ;
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.
引用
收藏
页码：95 / 98
页数：4
相关论文
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    胡武洪
    申伟
    [J]. 化学学报, 2005, (12) : 1042 - 1048
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