| C20分子异构体的电子态 |
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| 引用本文： | 王志刚,张存华,范鲜红,潘守甫,闫冰,金明星. C20分子异构体的电子态[J]. 中国物理, 2005, 14(8): 1622-1625 |
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| 作者姓名： | 王志刚 张存华 范鲜红 潘守甫 闫冰 金明星 |
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| 作者单位： | Institute of Atomic and Molecular Physics, Jilin University,Changchun 130012, China;State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry Jilin University,Changchun 130023, China;Institute of Atomic and Molecular Physics, Jilin University,Changchun 130012, China;Institute of Atomic and Molecular Physics, Jilin University,Changchun 130012, China;Institute of Atomic and Molecular Physics, Jilin University,Changchun 130012, China;State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry Jilin University,Changchun 130023, China;Institute of Atomic and Molecular Physics, Jilin University,Changchun 130012, China;Institute of Atomic and Molecular Physics, Jilin University,Changchun 130012, China |
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| 摘 要： | 使用量子化学从头计算方法优化了C20分子三种异构体（环形、碗形和笼形）的单重和三重电子态几何结构。从优化的几何结构出发，由二阶微扰（MP2）方法得到的单点能给出了一个不符合Hund法则的结果，也就是三种异构体的能量都是单重电子态的最低。使用UHF波函数给出了三种异构体的总电荷密度和静电势，结果显示在笼形和碗形结构的中心区域存在负电荷。最后，本文分析了环形结构的成键特征。
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| 关 键 词： | C20异构体，从头算，电子态 |
| 收稿时间： | 2005-01-21 |
Electronic states of C20 isomers |
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| Wang Zhi-Gang,Zhang Cun-Hu,Fan Xian-Hong,Pan Shou-Fu,Yan Bing and Jin Ming-Xing. Electronic states of C20 isomers[J]. Chinese Physics, 2005, 14(8): 1622-1625 |
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| Authors: | Wang Zhi-Gang Zhang Cun-Hu Fan Xian-Hong Pan Shou-Fu Yan Bing Jin Ming-Xing |
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| Affiliation: | Institute of Atomic and Molecular Physics, Jilin University,Changchun 130012, China; Institute of Atomic and Molecular Physics, Jilin University,Changchun 130012, China;State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry Jilin University,Changchun 130023, China |
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| Abstract: | Using quantum chemistry ab initio method, geometry optimization of the singlet and triplet electronic states are performed for three isomers (ring,bowl and cage structures) of C20. From the optimized geometries, MP2 calculation gives a result which does not agree with Hund's rule, i.e. the singlet state has a lower energy for all the three isomers. Further more,total charge densities and electrostatic potentials of three isomers are given by the UHF wavefunctions, the results indicate negative charges located in the central area of cage and bowl structures, and the bond character of ring structure is analysed. |
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| Keywords: | C20 isomers ab initio calculations electronic states |
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