| H2O2异构化反应的密度泛函理论研究 |
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| 引用本文： | 杨迎春,徐永福,胡非,张丽,叶芝祥.H2O2异构化反应的密度泛函理论研究[J].四川师范大学学报(自然科学版),2006,29(2):224-227. |
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| 作者姓名： | 杨迎春 徐永福 胡非 张丽 叶芝祥 |
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| 作者单位： | 1. 成都信息工程学院,地球环境科学系,四川,成都,610041
2. 中国科学院大气物理研究所,大气边界层物理和大气化学国家重点实验室,北京,100029 |
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| 摘 要： | 采用量子化学中的密度泛函理论B3LYP方法,在6-311＋＋G（3df,2pd）水平上,全优化得到了H2O2线型和分叉型两种异构体的平衡结构.对可能发生的分子内原子迁移过程异构化的过渡态进行了考察,并采用内禀反应坐标（IRC）加以证实.计算结果表明,从能量角度看,线型的HOOH为稳定构型.热力学和动力学计算表明,分子内的原子转移需要较高的活化能,并且速度很慢.
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| 关 键 词： | 异构化 密度泛函理论 过渡态理论 |
| 文章编号： | 1001-8395（2006）02-0224-04 |
| 收稿时间： | 2004-12-01 |
| 修稿时间： | 2004年12月1日 |
Density Functional Theory Study of the Isomerization of Hydrogen Peroxide |
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| YANG Ying-chun,XU Yong-fu,HU Fei,ZHANG Li,YE Zhi-xiang.Density Functional Theory Study of the Isomerization of Hydrogen Peroxide[J].Journal of Sichuan Normal University(Natural Science),2006,29(2):224-227. |
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| Authors: | YANG Ying-chun XU Yong-fu HU Fei ZHANG Li YE Zhi-xiang |
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| Institution: | 1. Department of Earth artd Environmental Sciences, Chengdu University of htformatioon Technology, Chengdu 610041, Sichuan ; 2. State Key Laboratory of Atmospheric Bomtdary Physics and Atmospheric Chemistry, Institute of Atmospheric Physics, Chinese Academy of Sciences, Beijing 100029 |
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| Abstract: | The two equilibrium structures of hydrogen peroxide are investigated by using B3LYP with 6-311~(++)G(3df,2pd) basis set.The existence probability of branched isomer is also discussed.The calculated results indicate that the linear structure is more stable than the branched one in view of energy.Moreover,the transition state concerned with intramolecular hydrogen transfer is also investigated,and it is confirmed by intrinsic reaction coordinates.The thermodynamic and kinetic calculations indicate that the intramolecular atom transfer needs higher activation energy,and the reaction velocity is very slow. |
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| Keywords: | H2O2 |
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