Wen-mei Wei, Ren-hui Zheng, Yun-kai Wu, Fan Yang, Shi Hong. Theoretical Study on Dissociation Potential Energy Surface of Peroxynitric Acid[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 659-662. doi: 10.1063/1674-0068/27/06/659-662
Citation: Wen-mei Wei, Ren-hui Zheng, Yun-kai Wu, Fan Yang, Shi Hong. Theoretical Study on Dissociation Potential Energy Surface of Peroxynitric Acid[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 659-662. doi: 10.1063/1674-0068/27/06/659-662

Theoretical Study on Dissociation Potential Energy Surface of Peroxynitric Acid

doi: 10.1063/1674-0068/27/06/659-662
  • Received Date: 2014-06-23
  • 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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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Theoretical Study on Dissociation Potential Energy Surface of Peroxynitric Acid

doi: 10.1063/1674-0068/27/06/659-662

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.

Wen-mei Wei, Ren-hui Zheng, Yun-kai Wu, Fan Yang, Shi Hong. Theoretical Study on Dissociation Potential Energy Surface of Peroxynitric Acid[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 659-662. doi: 10.1063/1674-0068/27/06/659-662
Citation: Wen-mei Wei, Ren-hui Zheng, Yun-kai Wu, Fan Yang, Shi Hong. Theoretical Study on Dissociation Potential Energy Surface of Peroxynitric Acid[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 659-662. doi: 10.1063/1674-0068/27/06/659-662

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