| CF-2光电子能谱的Franck-Condon分析 |
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| 引用本文： | 张先燚,孔祥蕾,梁军,李海洋.CF-2光电子能谱的Franck-Condon分析[J].原子与分子物理学报,2003,20(4):567-571. |
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| 作者姓名： | 张先燚 孔祥蕾 梁军 李海洋 |
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| 作者单位： | 1. 中国科学院安徽光学精密机械研究所环境光谱学实验室,合肥,230031;安徽师范大学物理与电子信息学院,芜湖,241000
2. 中国科学院安徽光学精密机械研究所环境光谱学实验室,合肥,230031 |
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| 基金项目： | 国家自然科学基金(20073042)资助项目 |
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| 摘 要： | 在Born-Oppenheimer近似下,结合分子轨道从头算,采用谐振子模型和产生函数方法计算了CF2(X1A1)←CF-2(X2B1)跃迁的Franck-Condon因子.用迭代Franck-Condon分析(IFCA)方法对CF-2的光电子能谱进行了拟合,得到了基态CF-2的几何构型:r CF=0.142 9±0.000 1 nm,θFCF=101.10±0.01度.
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| 关 键 词： | 产生函数方法 Franck-Condon因子 光电子能谱 |
| 文章编号： | 1000-0364(2003)04-0567-05 |
| 收稿时间： | 4/1/2003 12:00:00 AM |
| 修稿时间： | 2003年4月1日 |
Simulation of negative ion photoelectron spectroscopy of CF2 and franck-condon analysis |
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| ZHANG Xian-yi.Simulation of negative ion photoelectron spectroscopy of CF2 and franck-condon analysis[J].Journal of Atomic and Molecular Physics,2003,20(4):567-571. |
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| Authors: | ZHANG Xian-yi |
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| Institution: | ZHANG Xian-yi~ |
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| Abstract: | B3LYP and MP2 geometry optimization and harmonic frequency caculation were performed on the X~1A_1 states of CF2 and X~2B_1 states of CF~-_2. Under the Born-Oppenheimer approximation, Franck-Condon factors were obtained with the use of generation function method and viberation analysis in ab inito caculation. Spectra simulation were carried out on the first photoelectron band of CF_2. The theoretical spectra obtained by employing the ab inito geometries and iterative Franck-Condon analysis (IFCA) method. The geometry parameters of CF~-_2(X~2B_1) were obtained: r_(CF)=0.1 429±0.000 1 nm,θ_(FCF)=101.10±0.01 degree. |
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| Keywords: | Generation function method Franck-Condon factors Photoelectron spectrum |
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