| 含双键有机小分子的定域分子轨道的研究 |
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| 引用本文： | 丁宇,于恒泰.含双键有机小分子的定域分子轨道的研究[J].高等学校化学学报,1989,10(1):62-67. |
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| 作者姓名： | 丁宇 于恒泰 |
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| 作者单位： | 吉林大学理论化学研究所
(丁宇，于恒泰)，吉林大学理论化学研究所(杨忠志) |
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| 摘 要： | 选择22种具有双键的有机小分子(含C、H、O和N原子)作模型分子,应用ab initioSTO-3G和Foster-Boys定域化分子轨道程序,对它们的定域分子轨道进行了研究,得到了定域分子轨道能量,确定了相应分子轨道间的相互作用。对烯类分子的光电子能谱进行了分析,结果较为满意。
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| 关 键 词： | 定域分子轨道 双键分子 光电子能谱 |
A Theoretical Study of Localized Orbital of the Molecules Containing C, H, O and N Atoms and Double Bonds |
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| Ding Yu,Yu Hengtai,Yang Zhongzhi.A Theoretical Study of Localized Orbital of the Molecules Containing C, H, O and N Atoms and Double Bonds[J].Chemical Research In Chinese Universities,1989,10(1):62-67. |
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| Authors: | Ding Yu Yu Hengtai Yang Zhongzhi |
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| Abstract: | The localized molecular orbitals(LMO) of selected 22 organic small molecules containing C, H, O and N atoms and double bonds are studied by use of ab initio STO-3G and Foster-Boys localized program. The energies of the LMO's are obtained and the interactions between corresponding LMO's are examined. The photoelectronic spectra of the molecules of ehtylene series are analyzed by using LMO model and the results are consistent with experiments. |
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| Keywords: | Localized molecular orbitals (LMO) Molecules containing double bond Photoelectronic spectra |
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