| 固体电子结构的原子簇-量子化学理论计算 |
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| 引用本文： | 张瑞勤,蔡政亭,关大任.固体电子结构的原子簇-量子化学理论计算[J].山东大学学报(理学版),1989(1). |
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| 作者姓名： | 张瑞勤 蔡政亭 关大任 |
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| 作者单位： | 山东大学物理系，山东大学理论化学研究室，山东大学理论化学研究室 |
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| 摘 要： | 本文报道原子簇—CNDO量子化学方法在固体材料电子结构理论研究方面的某些应用,包括:(ⅰ)电子态密度和Fermi能级的模型化计算;(ⅱ)利用双原子能量分割术研究材料中的原子间相互作用及成键特性;(ⅲ)某些多原子分子和原子团振动力常数的计算。并与其它理论和实验结果合理地进行了比较。
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| 关 键 词： | 固体材料 电子态密度 能量分割术 振动力常数 |
THEORETICAL CALCULATIONS OF ELECTRONIC STRUCTURES FOR SOLID MATERIALS BY THE CLUSTER-QUANTUM CHEMISTRY METHOD |
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| Zhang Ruiqin.THEORETICAL CALCULATIONS OF ELECTRONIC STRUCTURES FOR SOLID MATERIALS BY THE CLUSTER-QUANTUM CHEMISTRY METHOD[J].Journal of Shandong University,1989(1). |
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| Authors: | Zhang Ruiqin |
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| Abstract: | CNDO cluster calculations of quantum chemistry have been applied to study electronic structures of some solid materials. Calculations of electronic density of states and Fermi energy levels are presented. The diatomic energy divisions techniques have been used for research on atomic interactions and bonding characters. The vibrational force constants of some polyatomic molecules and clusters have been estimated. These results have been compared reasonably with other theoretical and experimental ones. |
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| Keywords: | solid materials electronic density of states energy division technique vibrational force constant |
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