| O(3P)+CHF2反应振动模式分析 |
| |
| 引用本文： | 周正宇,周欣明.O(3P)+CHF2反应振动模式分析[J].韩山师范学院学报,2003,24(3):36-43. |
| |
| 作者姓名： | 周正宇 周欣明 |
| |
| 作者单位： | 1. 曲阜师范大学化学科学院,山东,曲阜,273165;山东大学晶体材料国家重点实验室,山东,济南,250100
2. 曲阜师范大学化学科学院,山东,曲阜,273165 |
| |
| 摘 要： | 用DFT方法在B3LYP／6—311 G^**基组水平上研究了氧原子和CHF2自由基反应．计算了全部物种的结构、振动频率和不同驻点的能量，它的结果和实验值吻合．指认了反应物、中间体、过渡态和产物的振动模式，它们之间联系和变化进一步解释了反应的机理和电子转移的过程．通过分析，也确认了反应的主要通道和次要通道，提供了研究反应机理的又一个新的有用的理论方法．
|
| 关 键 词： | 化学反应 氧原子 CHF2自由基 反应机理 电子转移过程 多通道反应 振动模式 振动频率 |
| 文章编号： | 1007-6883(2003)03-0036-08 |
Vibrating Analysis Studies on the O (3p) +CHF2 Reaction |
| |
| ZHOU Zhen yu,ZHOU Xin ming.Vibrating Analysis Studies on the O (3p) +CHF2 Reaction[J].Journal of Hanshan Teachers College,2003,24(3):36-43. |
| |
| Authors: | ZHOU Zhen yu ZHOU Xin ming |
| |
| Abstract: | The reaction of oxygen atom with difluoro methyl radical has been studied using the DFT method at 6 311 G ** level. All the geometries, vibrational frequencies and energies of different stationary points are calculated by B3LYP/6-311 G ** and the results agree with the experimental values. The vibrational frequencies and modes of the reactant, intermediates, transition states and products have been calculated and vibrational modes are assigned. The relationship and the change among them can confirm the mechanism of the reaction and the process of electron transfer. Through the analysis, the major reaction channel and the minor reaction channel are confirmed. A new study method of analyzing reaction mechanism is presented. |
| |
| Keywords: | reaction mechanism poly channels reaction CHF 2 free radical |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
