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A DFT and MP2 Theoretical Study on the Structure and Spectroscopy of HO3 、 HO+3 、 HO-3
Pei Kemei,Zhang Xianyi,Kong Xianglei,Li Haiyang
Author NameAffiliationE-mail
Pei Kemei Laboratory of Environment SpectroscopAnhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031  
Zhang Xianyi Laboratory of Environment SpectroscopAnhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031  
Kong Xianglei Laboratory of Environment SpectroscopAnhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031  
Li Haiyang Laboratory of Environment SpectroscopAnhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031 hli@aiofm.ac.cn 
Abstract:
The energies, equilibrium structures and vibration frequencies of HO,、HO and HO, have been calculated using both the density function theory (DIFT) at B3LYP/6-31G (d ) level and the second-order Moller-Plesset perturbation theory at MP2/6-31G(d) level. The B3LYP calculated ionization energy of neutral HO, radicals is 11.1 eV, which agrees very well with experimental ionization energy 10.9 eV. The calculated of HO by B3LYP method agree well with reported experimental results. We also discussed the features of photoelectron energy spectroscopy in photoionization of HO, neutral radical and in photodetachment of negative HO.
Key words:  B3LYP, MP2, Equilibrium structures
FundProject:
HO3、HO+3、HO-3光谱和结构的MP2和DFT理论研究
裴克梅,张先燚,孔祥蕾,李海洋*
摘要:
用B3LYP和MP2量子化学理论,详细地计算了HO3、HO+3、HO-3可能的平衡构型、能量和光谱参数,分析了它们可能的解离通道和稳定性.还分析了HO3的电离势(IE)及电子亲和势(Ea),讨论了HO3、HO3-自由基的光电子能谱的特征,及用光电子能谱去探测HO3的可能性.
关键词:  HO3自由基  B3LYP  MP2  平衡结构
DOI:10.1088/1674-0068/15/4/263-268
分类号: