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| NH2自由基与O3反应机理的从头计算 | |
| 引用本文： | 李来才,周红平,田安民. NH2自由基与O3反应机理的从头计算[J]. 物理化学学报, 2002, 18(9): 838-840. DOI: 10.3866/PKU.WHXB20020915 |
| 作者姓名： | 李来才 周红平 田安民 |
| 作者单位： | Department of Chemistry, Sichuan University, Chengdu 610064; Center of Analysis and Test Southwest Jiaotong University, Chengdu 610031;Department of Chemistry, Sichuan Normal University, Chengdu 610066 |
| 基金项目： | 国家自然科学基金(29873029)，四川省教委重点项目资助~~ |
| 摘 要： | 采用量子化学从头计算的UMP2(full)方法研究了NH2自由基与臭氧的反应机理，优化了反应物、中间体、过渡态和产物的几何构型，并做了频率分析.结果表明, NH2自由基与臭氧反应有两条反应通道，其中一条反应活化能很小，反应极易发生.化学反应热的计算结果与实验结果吻合较好. |
| 关 键 词： | 臭氧 过渡态 NH2自由基 从头计算方法 |
| 收稿时间： | 2001-12-10 |
| 修稿时间： | 2002-03-29 |
Ab Initio Study on the Mechanism of Ozone and NH2 Radicals Reaction |
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| Li Lai Cai, Zhou Hong Ping Tian An Min. Ab Initio Study on the Mechanism of Ozone and NH2 Radicals Reaction[J]. Acta Physico-Chimica Sinica, 2002, 18(9): 838-840. DOI: 10.3866/PKU.WHXB20020915 | |
| Authors: | Li Lai Cai Zhou Hong Ping Tian An Min |
| Affiliation: | Department of Chemistry, Sichuan University, Chengdu 610064; Center of Analysis and Test Southwest Jiaotong University, Chengdu 610031;Department of Chemistry, Sichuan Normal University, Chengdu 610066 |
| Abstract: | Ab initio UMP2(full) method has been used to study the mechanism of NH2＋O3 reaction. The geometry configurations of reactants,productions, intermediates and transition states were optimized at 6-31G* level, and the energy parameters were calculated using Ganssian-3(G3) model. The results show that there are two different pathways for the reaction of NH2 radicals with ozone. One of them has very low activation energy, so it happens easily. Therefore, the results of this theoretical study indicate that NH2 radicals in the atmosphere are able to deplete ozone remarkably. |
| Keywords: | Ozone Transition states NH2 radicals Ab initio |
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