| OIO^-光电子能谱的Franck-Condon分析 |
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| 引用本文： | 吴军. OIO^-光电子能谱的Franck-Condon分析[J]. 南京工程学院学报(自然科学版), 2009, 7(4): 15-18 |
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| 作者姓名： | 吴军 |
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| 作者单位： | 南京工程学院基础部,江苏,南京,211167 |
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| 摘 要： | 在密度泛函B3LYP水平下，进行了OIO分子X^2B1态和OIO^-分子X^1A1态的几何结构优化和谐振频率分析，通过Franck-Condon因子计算模拟了OIO^-光电子能谱．另外，在光谱模拟中，利用迭代Franck—Condon分析方法，得到了OIO^-分子X^1A1态的平衡几何结构参数R（IO）=0．1860±0．0002nm和∠（OIO）=111．2±0．50．
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| 关 键 词： | Franck—Condon分析 Duschinsky效应 光谱模拟 |
Franck-Condon Analysis of Photoelectron Spectra of OIO- |
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| WU Jun. Franck-Condon Analysis of Photoelectron Spectra of OIO-[J]. Journal of Nanjing Institute of Technology :Natural Science Edition, 2009, 7(4): 15-18 |
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| Authors: | WU Jun |
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| Affiliation: | WU Jun (Dept. of Basic Courses, Nanjing Institute of Technology, Nanjing 211167, China) |
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| Abstract: | Geometry optimization and harmonic vibrational frequency calculations are performed on the X^2 B1 state of OIO and ：X^1A1 state of OIO^- at the B3LYP level. Franck-Condon analysis and spectral simulation are carried out on the first photoelectron band of OIO^-. The simulated spectrum obtained is in excellent agreement with the experiment. In addition, the accurate equilibrium geometric parameter, R（IO） = 0. 186 0 ± 0. 000 2 nm and /（OIO） =111. 2 ± 0. 5 °, of the X^1A1 stale of OIO^-, are deduced by employing an iterative Franck-Condon analysis procedure in the spectral simulation. |
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| Keywords: | Franck-Condon analysis Duschinsky effect spectral simulation |
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