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| Cl原子与HNCO反应机理的量子化学分析 | |
| 引用本文： | 王俊敏,葛旭升,刘卉敏,郑世钧.Cl原子与HNCO反应机理的量子化学分析[J].河北大学学报(自然科学版),2006,26(5):501-505. |
| 作者姓名： | 王俊敏 葛旭升 刘卉敏 郑世钧 |
| 作者单位： | 1. 河北农业大学,理学院,河北,保定,071001 2. 保定师范专科学校,化学系,河北,保定,071000 3. 河北师范大学,化学学院,河北,石家庄,050091 |
| 摘 要： | 采用MP2(Full),B3LYP,QCISD/MP2方法在6-311G(d,p)水平上对Cl原子与HNCO反应的微观机理进行了理论研究.采用MP2(Full)和B3LYP对反应位能面上的各驻点进行几何构型的全优化,振动分析和IRC计算证实了中间体和过渡态的真实性和相互连接关系.3种方法计算得到了几个反应通道的反应活化能.研究表明,Cl原子进攻HNCO中的H原子为反应的主要反应通道. |
| 关 键 词： | 反应机理 反应通道 构型优化 |
| 文章编号： | 1000-1565(2006)05-0501-05 |
| 修稿时间： | 2005年9月6日 |
Quantum Chemistry Study on the Reaction Mechanism of Cl and HNCO Reaction |
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| WANG Jun-min,GE Xu-sheng,LIU Hui-min,ZHENG Shi-jun.Quantum Chemistry Study on the Reaction Mechanism of Cl and HNCO Reaction[J].Journal of Hebei University (Natural Science Edition),2006,26(5):501-505. | |
| Authors: | WANG Jun-min GE Xu-sheng LIU Hui-min ZHENG Shi-jun |
| Abstract: | The reaction mechanism of Cl with HNCO has been investigated by using MP2(full),B3LYP and QCISD/MP2 methods at 6-311G(d,p) level.The geometries of various stationary points were optimized by MP2 and B3LYP methods.Intermediates and transition states were confirmed by the corresponding vibration analysis.The reaction active energies of three channels were studied by three methods.It was found that channel one is the main reaction channel |
| Keywords: | reaction mechanism reaction channel geometries optimize |
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