| 基于原子能级的多电子多原子分子的能量表达式 |
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| 引用本文： | 许宗荣,高艳玲.基于原子能级的多电子多原子分子的能量表达式[J].四川大学学报(工程科学版),1994(4). |
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| 作者姓名： | 许宗荣 高艳玲 |
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| 作者单位： | 成都科技大学应用化学系 |
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| 摘 要： | 基于约化密度矩阵理论，导出以与标度核电荷相应的二电子原子的能级为参数的多电子多原子分子的能量表达式．提出电子对平均几率函数表达式。以双原子分子的计算为例，证明了这方法的有效、可靠与简便．
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| 关 键 词： | 密度矩阵理论 电子对平均几率函数 分子能量 |
Energy Expressions of the Many-Electron Polyatomic Molecules Based on the Atomic Energy Levels |
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| Xu Zongrong, Gao Yaming.Energy Expressions of the Many-Electron Polyatomic Molecules Based on the Atomic Energy Levels[J].Journal of Sichuan University (Engineering Science Edition),1994(4). |
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| Authors: | Xu Zongrong Gao Yaming |
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| Affiliation: | Xu Zongrong; Gao Yaming |
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| Abstract: | Based on the reduced density matrix theory, the energy expressions of the many-electron polyatomic molecules have been derived, which have been expressed as the function of the energy levels of the two-electron atoms with the scaled nuclear charges. The function.of the average probability of the electron-pair has been given, The results of some diatoms show the efficiency, convenience and accuracy of this new method. |
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| Keywords: | reduced density matrix theory average probability of the electron-pair energy of molecule |
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