| Molecular electronegativity in density functional theory (II) --Direct calculation of group electronegativity and the atomic charges in a group |
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| 作者姓名： | 杨忠志 沈尔忠 |
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| 作者单位： | Department of Chemisry，Liaoning Normal University，Dalian 116022，China.，Institute of Theoretical Chemistry，State Key Laboratory of Computational Theoretical Chemistry，Jilin University，Changchun 130013，China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China，the Foundation of State Education Commission of China |
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| 摘 要： | On the basis of a more precise expression of the atomic effective electronegativity deduced from the density functional theory and electronegativity equalization principle, a new scheme for calculating the group electronegativity and the atomic charges in a group is proposed and programed, and various parameters of electronegativity and hardness are given for some common atoms. Through calculation, analysis and comparison of more than one hundred groups, it is shown that the results from this scheme are reasonable and may be extended.
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Molecular electronegativity in density functional theory (II) --Direct calculation of group electronegativity and the atomic charges in a group |
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| YANG Zhongzhi and SHEN Erzhong.Molecular electronegativity in density functional theory (II) --Direct calculation of group electronegativity and the atomic charges in a group[J].Science in China(Chemistry),1996(1). |
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| Authors: | YANG Zhongzhi and SHEN Erzhong |
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| Abstract: | On the basis of a more precise expression of the atomic effective electronegativity deduced from the density functional theory and electronegativity equalization principle, a new scheme for calculating the group electronegativity and the atomic charges in a group is proposed and programed, and various parameters of electronegativity and hardness are given for some common atoms. Through calculation, analysis and comparison of more than one hundred groups, it is shown that the results from this scheme are reasonable and may be extended. |
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| Keywords: | density functional theory etectronegativity equalization principle group electronegativity atomic charges in a group |
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