| 过氧硝酸分解势能面的理论研究 |
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| 引用本文： | 韦文美,郑仁慧,吴允凯,杨帆,洪石.过氧硝酸分解势能面的理论研究[J].化学物理学报,2014,27(6):659-662. |
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| 作者姓名： | 韦文美 郑仁慧 吴允凯 杨帆 洪石 |
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| 作者单位： | 安徽医科大学基础医学院化学教研室，合肥 230032,中国科学院化学研究所分子动态与稳态国家重点实验室，北京分子科学国家实验室，北京 100190,安徽医科大学基础医学院化学教研室，合肥 230032,安徽医科大学基础医学院化学教研室，合肥 230032,安徽医科大学基础医学院化学教研室，合肥 230032 |
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| 摘 要： | 使用密度泛函理论B3LYP/6-311+ G(2d,2p)研究了过氧硝酸的最低能量结构．采用耦合簇方法CCSD(T)/aug-cc-pVDZ首次分别扫描了过氧硝酸沿氧-氮和氧-氧键的分解势能面．计算结果表明在氧-氮势能面上，当O3—N4键长是2.82 ?时，对应的疏松过渡态的能垒是25.6 kcal/mol；在氧$-$氧键的势能面上，当O2—O3键长是2.35 ?时，对应的疏松过渡态的能垒是37.4 kcal/mol．这表明过氧硝酸更容易分解为HO2和NO2．
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| 关 键 词： | 过氧硝酸，结构，势能面，理论研究 |
| 收稿时间： | 2014/6/23 0:00:00 |
Theoretical Study on Dissociation Potential Energy Surface of Peroxynitric Acid |
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| Wen-mei Wei,Ren-hui Zheng,Yun-kai Wu,Fan Yang and Shi Hong.Theoretical Study on Dissociation Potential Energy Surface of Peroxynitric Acid[J].Chinese Journal of Chemical Physics,2014,27(6):659-662. |
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| Authors: | Wen-mei Wei Ren-hui Zheng Yun-kai Wu Fan Yang and Shi Hong |
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| Institution: | Department of Chemistry, College of Basic Medicine, Anhui Medical University, Hefei 230032, China,Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry
of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190,
China,Department of Chemistry, College of Basic Medicine, Anhui Medical University, Hefei 230032, China,Department of Chemistry, College of Basic Medicine, Anhui Medical University, Hefei 230032, China and Department of Chemistry, College of Basic Medicine, Anhui Medical University, Hefei 230032, China |
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| Abstract: | The lowest energy structures of peroxynitric acid have been studied with B3LYP/6-311+ G(2d,2p) method. The potential energy surfaces (PES) along the O-N and O-O
bonds have been scanned at CCSD(T)/aug-cc-pVDZ level, respectively. The calculated results show that on the O-N PES, the O3-N4 bond length of the loose transition state is 2.82 ? and the corresponding energy barrier is 25.6 kcal/mol, while on the O-O PES, the loose transition state with of O2-O3 bond length of 2.35 ? has the energy barrier of 37.4 kcal/mol. Thus the primary reaction path for peroxynitric acid is the dissociation into HO2 and NO2. |
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| Keywords: | Peroxynitric acid Structure Potential energy surface Theoretical study |
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