| 卤代甲烷的赝势从头算研究I. CH~3X(X=F,Cl, Br,I)的化学键 和电离势 |
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| 引用本文： | 耿志远,王永成,韦统师.卤代甲烷的赝势从头算研究I. CH~3X(X=F,Cl, Br,I)的化学键 和电离势[J].化学学报,1994,52(5):417-420. |
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| 作者姓名： | 耿志远 王永成 韦统师 |
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| 作者单位： | 西北师范学院化学系.兰州(730070) |
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| 摘 要： | 我们使用相对论赝势从头计算方法系统地研究了CH~3X(X=F,Cl,Br,I)系列分子的电子结构及其变化规律,并根据Koopmans定理指定了光电子能谱。
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| 关 键 词： | 电离势 化学键 从头算 赝势 卤代烷 电子结构 相对论赝势 |
Pseudopotential ab initio study on methyl halides |
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| Geng Zhiyuan,Wang Yongcheng,Wei Tongshi.Pseudopotential ab initio study on methyl halides[J].Acta Chimica Sinica,1994,52(5):417-420. |
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| Authors: | Geng Zhiyuan Wang Yongcheng Wei Tongshi |
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| Institution: | NW Normal Univ, Dept Chem.Lanzhou(730070) |
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| Abstract: | The relativistic effective core potential ab initio was used on CH~3X(X=F, Cl, Br, I). It is found that the σ -bonding increases and π-bonding decreases by degrees between the C and X from CH~3F to CH~3I. The photoelectron spectra of CH~3X were assigned. |
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| Keywords: | IONIZATION POTENTIAL CHEMICAL BONDS PSEUDO POTENTIAL ELECTRONIC STRUCTURE |
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