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Theoretical Study on Dissociation Potential Energy Surface of Peroxynitric Acid
Wen-mei Wei,Ren-hui Zheng*,Yun-kai Wu,Fan Yang,Shi Hong
Author NameAffiliationE-mail
Wen-mei Wei Department of Chemistry, College of Basic Medicine, Anhui Medical University, Hefei 230032, China  
Ren-hui Zheng* 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 zrh@iccas.ac.cn 
Yun-kai Wu Department of Chemistry, College of Basic Medicine, Anhui Medical University, Hefei 230032, China  
Fan Yang Department of Chemistry, College of Basic Medicine, Anhui Medical University, Hefei 230032, China  
Shi Hong Department of Chemistry, College of Basic Medicine, Anhui Medical University, Hefei 230032, China  
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.
Key words:  Peroxynitric acid, Structure, Potential energy surface, Theoretical study
FundProject:
过氧硝酸分解势能面的理论研究
韦文美,郑仁慧*,吴允凯,杨帆,洪石
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
关键词:  过氧硝酸,结构,势能面,理论研究
DOI:10.1063/1674-0068/27/06/659-662
分类号: