| C28H4-nCln(n=1~3)与CH4-nCln(n=1~3)的结构和电子光谱的理论研究 |
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| 引用本文： | 封继康,田维全,滕启文,孙家钟.C28H4-nCln(n=1~3)与CH4-nCln(n=1~3)的结构和电子光谱的理论研究[J].化学学报,1996,54(7):644-653. |
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| 作者姓名： | 封继康 田维全 滕启文 孙家钟 |
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| 作者单位： | 吉林大学化学系;吉林大学理论化学研究所 |
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| 摘 要： | 用INDO系列方法对C28H3Cl, C28H2Cl2, C28HCl3, CH3Cl, CH2Cl2, CHCl3进行了几何构型优化, C28H3Cl, C28HCl3, CH3Cl, CH3Cl为C3v对称性,C28H2Cl2, CH2Cl2为C2v对称性, 这六个分子的基态都是稳定闭壳层分子, 以此构型为基础计算了上述分子的电子光谱, C28H4-nCln(n=1~3)的电子光谱属于理论预测性质。
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| 关 键 词： | 微分重叠间忽略近似 电子光谱 碳笼化学 碳二十八 |
A theoretical study of structure and electronic spectra of C28H4-nCln(n=1~3) and CH4-nCln(n=1~3) |
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| FENG JIKANG,TIAN WEIQUAN,TENG QIWEN,SUN JIAZHONG.A theoretical study of structure and electronic spectra of C28H4-nCln(n=1~3) and CH4-nCln(n=1~3)[J].Acta Chimica Sinica,1996,54(7):644-653. |
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| Authors: | FENG JIKANG TIAN WEIQUAN TENG QIWEN SUN JIAZHONG |
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| Abstract: | The geometry optimization of C28H3Cl, C28H2Cl2, C28HCl3, CH3Cl, CH2Cl2, CHCl3 have been performed by INDO series methods, C28H3Cl, C28HCl3, CH3Cl, CHCl3 are C3v symmetry and C28H2Cl2, CH2Cl2 are C2v symmetry. The ground states of above six molecules are stable closed- shell molecules. On the base of these geometries, the electronic spectra of above molecules have been calculated. The electronic spectra of C28H4-nCln(n=1~3) are theoretical predictions. |
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| Keywords: | INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP APPROXIMATION (IND ELECTRONIC SPECTROSCOPY |
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