A DFT and MP2 Theoretical Study on the Structure and Spectroscopy of HO3 、 HO+3 、 HO-3
- Received Date: 2002-02-27
- B3LYP, MP2, Equilibrium structures /
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.
|Citation:||Pei Kemei, Zhang Xianyi, Kong Xianglei, Li Haiyang. A DFT and MP2 Theoretical Study on the Structure and Spectroscopy of HO3 、 HO+3 、 HO-3[J]. Chinese Journal of Chemical Physics , 2002, 15(4): 263-268. doi: 10.1088/1674-0068/15/4/263-268|