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Citation: Pei Ke-Mei, Li Yi-Min, Kan Rui-Feng, Luo Xiao-Lin, Li Hai-Yang. Structure and Photo Electron Spectroscopy of HONO₂ and HOONO[J]. Acta Physico-Chimica Sinica, ;2003, 19(01): 55-59. doi: 10.3866/PKU.WHXB20030113 shu

Structure and Photo Electron Spectroscopy of HONO₂ and HOONO

1.
Laboratory of Environment Spectroscopy, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences， Hefei　230031

Received Date: 6 May 2002
Available Online: 15 January 2003

The equilibrium structures, frequencies and energies of HONO2 ,HNO3＋ , HOONO conformers and HOONO＋conformers are calculated in detail by density function theory(DFT) at B3LYP theory level with 6-311G(d) basis set. The calculated results indicate that HOONO and HOONO＋ both have three stable conformers, and HOONO has three structures with imaginary frequencies. Additionally, the potential energy curves of rotation of O－O bond of HOONO and HOONO＋ are calculated and used to discuss the geometry change between different conformers. The active vibrational modes in the photoelectron spectra (PES) of HONO2 and HOONO conformers are predicted based on our calculated equilibrium structures and vibrational frequencies.
- Equilibrium structures;Conformers;Photo Electron Spectroscopy;　HONO₂;HOONO;Theoretical calculation
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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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Structure and Photo Electron Spectroscopy of HONO2 and HOONO

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通讯作者: 陈斌, bchen63@163.com

Structure and Photo Electron Spectroscopy of HONO₂ and HOONO