| Determination of the anion O-3 geometry by Franck-Condon simulations of its photoelectron spectrum |
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| 引用本文： | LIANG Jun,KONG Xiang-lei,ZHANG Xian-yi,LI Hai-yang. Determination of the anion O-3 geometry by Franck-Condon simulations of its photoelectron spectrum[J]. 原子与分子物理学报, 2004, 21(3): 373-378 |
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| 作者姓名： | LIANG Jun KONG Xiang-lei ZHANG Xian-yi LI Hai-yang |
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| 作者单位： | Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031,P.R.China;Department of Physics, Wuhu Teacher College, Wuhu 241008,P.R.China;Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031,P.R.China;Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031,P.R.China;Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031,P.R.China |
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| 基金项目： | Supported by the National Natural Science Foundation of China (No.20073042);The Natural Science Foundation of Anhui Province (No. 2001kj263zc) |
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| 摘 要： | 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 (X～)1A1 state of O3 and (X～)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 (X～)2B1 state of O-3, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation.
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| 关 键 词： | Ab initio calculations Franck-Condon analysis Spectral simulation Anions |
| 收稿时间： | 2003-10-16 |
Determination of the anion O-3 geometry by Franck-Condon simulations of its photoelectron spectrum |
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| LIANG Jun,Kong Xiang-Lei,ZHANG Xian-yi,Li Hai-Yang. Determination of the anion O-3 geometry by Franck-Condon simulations of its photoelectron spectrum[J]. Journal of Atomic and Molecular Physics, 2004, 21(3): 373-378 |
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| Authors: | LIANG Jun Kong Xiang-Lei ZHANG Xian-yi Li Hai-Yang |
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| Affiliation: | 1. Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031,P.R.China;Department of Physics, Wuhu Teacher College, Wuhu 241008,P.R.China
2. Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031,P.R.China |
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| Abstract: | 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 (X～)1A1 state of O3 and (X～)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 (X～)2B1 state of O-3, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation. |
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| Keywords: | Ab initio calculations Franck-Condon analysis Spectral simulation Anions |
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