| 第一周期双原子分子电荷密度心的计算 |
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| 引用本文： | 莫亦荣,王南钦.第一周期双原子分子电荷密度心的计算[J].厦门大学学报(自然科学版),1992,31(1):100-102. |
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| 作者姓名： | 莫亦荣 王南钦 |
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| 作者单位： | 厦门大学化学系
(莫亦荣)，厦门大学化学系(王南钦) |
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| 摘 要： | 分子电荷密度分布对了解分子结构及性能的关系具有重要意义。实验及理论计算的各种电荷密度图广泛用于化学键的研究,其中密度差图有重要价值。本文中引进了电荷密度心概念,并计算了一些第一周期双原子分子的电荷密度心,旨在对电荷密度分布作一些简洁、定量的解析和应用。
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| 关 键 词： | 双原子分子 电荷密度心 第一周期 |
The Calculation of Centers of Electron Densities of Some First-row Diatomic Molecules |
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| Mo Yirong Wang Nanqin.The Calculation of Centers of Electron Densities of Some First-row Diatomic Molecules[J].Journal of Xiamen University(Natural Science),1992,31(1):100-102. |
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| Authors: | Mo Yirong Wang Nanqin |
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| Institution: | Dept. of Chem. |
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| Abstract: | In this paper the concept of center of electron density (CED) has been proposed. Four kinds of CED ' s of some first-row diatomic molecules have been calculated and discussed. The results show that the center of overap electron density (COED) for a hydride is inclined to H atom seriously, however, the COED for a non-hydride is near the midpoint of bond. The center of total electron density (CTED) isn' t varied with the electronegativity linearly. |
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| Keywords: | Ab initio Center of electron density First-row diatomic molecule |
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