| 多面体碳烷的分子轨道方法研究 |
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| 引用本文： | 胡旭光 李前树. 多面体碳烷的分子轨道方法研究[J]. 高等学校化学学报, 1991, 12(8): 1091-1094 |
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| 作者姓名： | 胡旭光 李前树 |
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| 作者单位： | 吉林大学理论化学研究所, 长春, 130021 |
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| 摘 要： | 利用INDO自洽场方法和Edmiston-Ruedenberg定域化方法,计算了多面体碳烷C2nH2n(n=2,3,4,5和10)及其骨架C2n,讨论了它们的电子结构、稳定性和化学键性质。
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| 关 键 词： | 多面体碳烷 INDO计算 定域化分子轨道 |
| 收稿时间： | 1990-02-09 |
A Study on Electronic Structure of Polyhedranes C_(2n)H_(2n) with Molecular Orbital Method |
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| Hu Xu-guang,Li Qian-shu. A Study on Electronic Structure of Polyhedranes C_(2n)H_(2n) with Molecular Orbital Method[J]. Chemical Research In Chinese Universities, 1991, 12(8): 1091-1094 |
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| Authors: | Hu Xu-guang Li Qian-shu |
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| Affiliation: | Institute of Theoretical Chemistry, Jilin University, Changchun, 130021 |
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| Abstract: | In this paper quantum chemistry calculations on polyhedrones C2.H2.(n= 2,3,4,5 and 10) and their skeletons C2. are made by INDO method and Edmiston-Ruedenberg localization method. Then their electronic structure, stability and the properties of chemical bonds for the molecules are compared and discussed. |
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| Keywords: | Polyhedrone C_(2n)H_(2n) INDO calculation Localized molecular orbital |
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