| 分子中电荷分布和分子电负性的预测 |
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| 引用本文： | 王长生,杨忠志.分子中电荷分布和分子电负性的预测[J].辽宁师范大学学报(自然科学版),1999,22(3):216-219. |
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| 作者姓名： | 王长生 杨忠志 |
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| 作者单位： | 辽宁师范大学化学系!辽宁大连116029 |
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| 摘 要： | 使用原子－键电负性均衡模型（ＡＢＥＥＭ），计算了一些任意选取的有机大分子的电荷分布和分子电负性。计算结果很好地重复了相应的从头计算结果，但却更加快捷、省时，展示了原子－键电负性均衡模型的广阔应用前景。
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| 关 键 词： | 电荷分布 分子 电负性 ABEEM 预测 |
Prediction of Charge Distributions in Molecules and Molecular Global Electronegativities by ABEEM |
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| WANG Chang sheng,YANG Zhong zhi.Prediction of Charge Distributions in Molecules and Molecular Global Electronegativities by ABEEM[J].Journal of Liaoning Normal University(Natural Science Edition),1999,22(3):216-219. |
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| Authors: | WANG Chang sheng YANG Zhong zhi |
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| Abstract: | In this paper, the atom bond electronegativity equalization model (ABEEM)was applied to determine the charge distributions and the global molecular electronegativities of some large organic molecules. It has been found that ABEEM can reproduce the corresponding ab initio results with a very good agreement. This shows that ABEEM will be very useful for dealing with the physic chemical properties of large organic and biological molecules. |
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| Keywords: | atom bond electronegativity equalization model charge distribution molecular electronegativity |
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