| C~6~0^3^-的Jahn-Teller变形、电子结构和光谱性质的理论研究 |
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| 引用本文： | 滕启文,封继康,吴师,孙家钟. C~6~0^3^-的Jahn-Teller变形、电子结构和光谱性质的理论研究[J]. 化学学报, 1996, 54(2): 125-131 |
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| 作者姓名： | 滕启文 封继康 吴师 孙家钟 |
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| 作者单位： | 吉林大学化学系理论化学研究所 |
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| 基金项目： | 国家自然科学基金，吉林大学理论化学计算国家重点实验室资助的项目，吉林大学分子光谱与分子结构开放实验室资助的项目 |
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| 摘 要： | 本文用INDO系列方法对C~6~0^3^-进行了几何构型优化, 得到D~2~h构型, 表明C~6~0^3^-确实发生了Jahn-Teller变形, 导致单键变短, 双键变长, 其额外负电荷和单电子主要分布在赤道附近。以此构型为基础, 计算其电子吸收光谱, 与实验值基本吻合, 在对光谱进行理论指认的同时, 讨论了光谱红移的原因。
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| 关 键 词： | 电子结构 微分重叠间忽略近似 电子吸收光谱 富勒烯 光谱性质 JAHN-TELLER变形 几何构型优化 其它基金 |
Theoretical studies on the Jahn-Teller distortion, electronic structure and spectroscopic nature of C~6~0^3^- |
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| TENG QIWEN,FENG JIKANG,WU SHI,SUN JIAZHONG. Theoretical studies on the Jahn-Teller distortion, electronic structure and spectroscopic nature of C~6~0^3^-[J]. Acta Chimica Sinica, 1996, 54(2): 125-131 |
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| Authors: | TENG QIWEN FENG JIKANG WU SHI SUN JIAZHONG |
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| Abstract: | The Geometry optimization on radical anion C~6~0^3^- has been performed by INDO series methods and the D~2~h symmetry structure has been obtained. It is illustrated that the Jahn-Teller distortion has happened for C~6~0^3^- indeed, which induced that the single bonds become shorter whereas the double bonds become longer, furthermore the extra negative charges distribute in the vicinity of the equator. The electronic spectrum of C~6~0^3^- has been calculated based on the optimized geometry and is in agreement with the experimental results. The spectrum has been assigned theoretically and the nature of red shift has been discussed. |
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| Keywords: | ELECTRONIC STRUCTURE INTERMEDIATE NEGLECT OF DIFFERENTIAL OVERLAP APPROXIMATION (IND FULLERENES SPECTRAL PROPERTIES |
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