A theoretical method to calculate multidimensional Franck-Condon factors including Duschinsky effects is described and used to simulate the photoelectron spectroscopy of the anion O-3. Geometry optimization and harmon...A theoretical method to calculate multidimensional Franck-Condon factors including Duschinsky effects is described and used to simulate the photoelectron spectroscopy of the anion O-3. Geometry optimization and harmonic vibrational frequency calculations have been performed on the AX～U4（）1A1 state of O3 and AX～U4（）2B1 state of O-3. Franck-Condon analyses and spectral simulation were carried out on the first photoelectron band of O-3. The theoretical spectrum obtained by employing CCSD（T）/6-311+G（2d,p） values are in excellent agreement with the observed one. In addition, the equilibrium geometry parameters, re（OO）= 0.135?5±0.000?5 nm and θe（O-O-O） =114.5±0.5°, of the AX～U4（）2B1 state of O-3, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation.展开更多
基金SupportedbytheNationalNaturalScienceFoundationofChina(No.20073042)TheNaturalScienceFoundationofAnhuiProvince (No .2 0 0 1kj2 63zc)
文摘A theoretical method to calculate multidimensional Franck-Condon factors including Duschinsky effects is described and used to simulate the photoelectron spectroscopy of the anion O-3. Geometry optimization and harmonic vibrational frequency calculations have been performed on the AX～U4（）1A1 state of O3 and AX～U4（）2B1 state of O-3. Franck-Condon analyses and spectral simulation were carried out on the first photoelectron band of O-3. The theoretical spectrum obtained by employing CCSD（T）/6-311+G（2d,p） values are in excellent agreement with the observed one. In addition, the equilibrium geometry parameters, re（OO）= 0.135?5±0.000?5 nm and θe（O-O-O） =114.5±0.5°, of the AX～U4（）2B1 state of O-3, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation.
