| 一种改进的CNDO核实排斥势参数化方案 |
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| 引用本文： | 李国光,张开明.一种改进的CNDO核实排斥势参数化方案[J].复旦学报(自然科学版),1986(4). |
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| 作者姓名： | 李国光 张开明 |
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| 作者单位： | 复旦大学现代物理研究所，复旦大学现代物理研究所 八五届硕士研究生 |
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| 摘 要： | 在Pople的CNDO框架下,本文提出了一种改进的核实排斥势参数化方案.对一些小分子和原子集团的计算表明,本方案可以在获得正确的原子平衡键长的同时,给出合理的电子态和力常数或体弹性模量.
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| 关 键 词： | 电子态 键长 弹性模量 |
A MODIFIED PARAMETERIZATION FOR THE CORE-CORE REPULSIVE POTENTIAL IN CNDO METHOD |
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| Li Guoguang,Zhang Kaiming.A MODIFIED PARAMETERIZATION FOR THE CORE-CORE REPULSIVE POTENTIAL IN CNDO METHOD[J].Journal of Fudan University(Natural Science),1986(4). |
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| Authors: | Li Guoguang Zhang Kaiming |
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| Institution: | Institute of Modern Physics |
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| Abstract: | A modified parameterization is proposed for the core-core repulsive potential in the Pople's CNDO formalism. Some small molecules and clusters are calculated in the framwork of this parameterization. The results show that reasonable values of equilibrium bond lengthes can be obtained, and the electronic states and the stretch constants or the bulk moduli calculated are also reasonable. |
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| Keywords: | electronic states bond length modulus of elasticity |
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