| 硼烷结构规则的量子化学计算 |
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| 引用本文： | 李前树 唐敖庆. 硼烷结构规则的量子化学计算[J]. 高等学校化学学报, 1989, 10(2): 176-181 |
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| 作者姓名： | 李前树 唐敖庆 |
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| 作者单位： | 吉林大学理论化学研究所(李前树)，吉林大学理论化学研究所(唐敖庆) |
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| 摘 要： | 利用EHMO方法,对n=5～12的完整多面体硼烷骨架、缺一个和两个顶点以及戴一个和两个帽原子的各种异构体进行了量子化学计算。直接对硼烷的价成键轨道数公式BMO=4n-[f+3(s+1)]进行了验证。在对计算结果讨论的基础上,进一步探讨了骨架几何结构与成键轨道数之间的关系。
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| 关 键 词： | 硼烷 结构规则 EHMO计算 |
The Quantum Chemistry Calculations for the Structural Rule of Boranes |
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| Li Qianshu Tang Auchin. The Quantum Chemistry Calculations for the Structural Rule of Boranes[J]. Chemical Research In Chinese Universities, 1989, 10(2): 176-181 |
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| Authors: | Li Qianshu Tang Auchin |
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| Abstract: | By means of EHMO method we have calculated in this paper various polyhedral skeletons Bn with n=3-12, closo-, nido-, arachno-, monocapped-and bicappad-, to verify the structural rule of polyheral boranes, the number of valence bonding molecular orbitalsBMO = 4n-[f + 3(s+ 1)]where n, f and s are topologocal parameters of skeleton Bn. Then we have discussed the relationship between the geometry and the number of valence bonding orbitals of a skeleton Bn. |
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| Keywords: | Boranes Structural rule EHMO |
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