| ClONO2与Cl(2P3/2)的反应机理 |
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| 引用本文： | 孙仁安,陶占良,孙延波,靳菲,韩克利.ClONO2与Cl(2P3/2)的反应机理[J].高等学校化学学报,2002,23(10):1903-1906. |
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| 作者姓名： | 孙仁安 陶占良 孙延波 靳菲 韩克利 |
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| 作者单位： | 1. 辽宁师范大学化学系, 大连 116029;
2. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023;
3. 中国科学院大连化学物理研究所, 分子反应动力学国家重点实验室, 大连 116023 |
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| 基金项目： | 吉林大学校科研和教改项目，辽宁省教育厅资助项目，，，， |
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| 摘 要： | 在密度泛函理论B3LYP/6-31G*水平上,研究了ClONO2+Cl(2P3/2)Cl2+NO3和ClONO2+Cl(2P3/2)ClO+ClONO(cis)及ClONO2+Cl(2P3/2)ClOCl+NO2的反应机理.计算得到各可能反应途径的过渡态,并经过内禀反应坐标(IRC)分析加以证实.反应ClONO2+Cl(2P3/2)Cl2+NO3反应活化能垒最低,为4.5kJ/mol,是反应主通道.
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| 关 键 词： | 硝酸氯 密度泛函理论 反应机理 过渡态 |
| 文章编号： | 0251-0790(2002)10-1903-04 |
| 收稿时间： | 2002-06-20 |
Reaction Mechanism Between ClONO2 and Cl(2P3/2) |
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| SUN Ren-An ,TAO Zhan-Liang,SUN Yan-Bo ,JIN Fei ,HAN Ke-Li.Reaction Mechanism Between ClONO2 and Cl(2P3/2)[J].Chemical Research In Chinese Universities,2002,23(10):1903-1906. |
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| Authors: | SUN Ren-An TAO Zhan-Liang SUN Yan-Bo JIN Fei HAN Ke-Li |
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| Institution: | 1. Department of Chemistry, Liaoning Normal University, Dalian 116029, China;
2. State Key Lab of Theoretical and Computational Chemistry, Jilin University, Changchun 130023, China;
3. State Key Lab of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, CAS 116023, China |
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| Abstract: | The reaction mechanism of reaction ClONO2+Cl(2P3/2) Cl2+NO3(a) and the reaction ClONO2+Cl(2P3/2)ClO+ClONO(cis)(b) and the reaction ClONO2+Cl(2P3/2)ClOCl+NO2 has been studied with Gaussian 98, B3LYP/6-31G* method. The transition states of various possible reaction pathways are obtained and are verified by internal reaction coordinate (IRC) analysis. The results show that the activation energy of reactions (a), (b) and (c) are 4.5, 57.6 and 37.3 kJ·mol-1, respectively. In comparison with the reactions (b) and (c) , reaction (a) is the main reaction because of this activation energy. |
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| Keywords: | ClONO 2 Density functional theory Reaction mechanism Transition state |
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