|
|||||
|
|
| COS与O(3P)反应的理论研究 | |
| 引用本文： | 胡武洪,申伟. COS与O(3P)反应的理论研究[J]. 信阳师范学院学报(自然科学版), 2005, 18(2): 161-164 |
| 作者姓名： | 胡武洪 申伟 |
| 作者单位： | 涪陵师范学院,化学系,重庆,涪陵,408003 |
| 基金项目： | 重庆市教委科学技术研究资助项目(031303) |
| 摘 要： | 用量子化学密度泛函理论(DFT)和G3B3方法,对COS与O(^3P)的反应进行了理论研究.在UB3LYP/6-31G^*, UB3LYP/6-311^ G^**和G3B3计算水平上, 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UB3LYP/6-31G^*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, 并确定了反应机理. 研究结果表明, 反应主要产物为CO和SO. |
| 关 键 词： | COS O（^3P） 反应机理 化学密度泛函理论 G3B3 |
| 文章编号： | 1003-0972(2005)02-0161-04 |
Theoretical study on reaction between COS and O(3P) |
|
| HU Wu-hong,SHEN Wei. Theoretical study on reaction between COS and O(3P)[J]. Journal of Xinyang Teachers College(Natural Science Edition), 2005, 18(2): 161-164 | |
| Authors: | HU Wu-hong SHEN Wei |
| Abstract: | The reaction between COS and O(3P) had been studied by means of the density functional theory (DFT) and G3B3 methods. The geometries for the transition states,intermediates, reactants and the products had been completely optimized at B3LYP/6-31G~*, B3LYP/6-311~(++)G~(**) and G3B3 computational levels.The transition states and reaction mechanism had been confirmed by the vibrational analysis and the internals reaction coordinate (IRC) calculations.The results obtained indicate that the main products of COS reaction with O(~3P) are CO and SO,respetively. |
| Keywords: | COS O(~3P) reaction mechanism density functinal thory G3B3 |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ | |