Theoretical Study on Dissociation Potential Energy Surface of Peroxynitric Acid |
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| Authors: | Wen-mei Wei Ren-hui Zheng Yun-kai Wu Fan Yang Shi Hong |
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| Affiliation: | 1.Department of Chemistry, College of Basic Medicine, Anhui Medical University, Hefei 230032, China2.Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistryof Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190,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-Obonds 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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