| IO与ClO自由基反应机理的理论研究 |
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| 引用本文： | 张雪英,曾艳丽,周俊红,孟令鹏,郑世钧.IO与ClO自由基反应机理的理论研究[J].河北师范大学学报(自然科学版),2008,32(1):68-72. |
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| 作者姓名： | 张雪英 曾艳丽 周俊红 孟令鹏 郑世钧 |
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| 作者单位： | 1. 河北师范大学,计算量子化学研究所,河北,石家庄,050016
2. 河北师范大学,计算量子化学研究所,河北,石家庄,050016;华东理工大学,化学与分子工程学院,上海,200237 |
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| 基金项目： | 国家自然科学基金
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河北省自然科学基金
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河北师范大学校科研和教改项目 |
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| 摘 要： | 利用B3LYP方法研究了IO与ClO反应的微观机理,找到了反应过程中的稳定中间体和过渡态,并通过内禀反应坐标(IRC)计算确认了各驻点之间的相互转化关系.计算了各反应通道的能垒和离解能,对各个产物确认了最可能进行的反应通道,比较发现产生I原子的通道要比产生Cl原子的通道容易发生,其中生成l与OClO产物需要越过的势垒最小,因此I与OClO为主要产物,ICl与O2为次要产物.
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| 关 键 词： | ClO自由基 IO自由基 反应机理 |
| 文章编号： | 1000-5854（2008）01-0068-05 |
| 收稿时间： | 2007-01-25 |
| 修稿时间： | 2007-03-12 |
Theoretical Studies on Reaction Mechanisms of IO and CIO Radicals |
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| ZHANG Xue-ying,ZENG Yan-li,ZHOU Jun-hong,MENG Ling-peng,ZHENG Shi-jun.Theoretical Studies on Reaction Mechanisms of IO and CIO Radicals[J].Journal of Hebei Normal University,2008,32(1):68-72. |
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| Authors: | ZHANG Xue-ying ZENG Yan-li ZHOU Jun-hong MENG Ling-peng ZHENG Shi-jun |
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| Abstract: | The reaction paths for IO and CIO have been studied by density functional theory. The geometries of the reactants, intermediates, transition states and products have been optimized. IRC calaulations have also been processed to validate the connection relationship of the stationary points. The energy barriers and dissociation energies were calculated, and the easiest reaction pathway was obtained for each kind of product. It was found that the reaction pathway that produced iodine atoms took place more easily than that of chlorine atoms. The potential barrier is lowest for I and OCIO products,therefore, I and OCIO are the major products,secondly, IC1 and O2. |
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| Keywords: | CIO radical IO radical reaction mechanism |
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