| 采用从头算价键法对He_2基态势能的研究 |
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| 引用本文： | 郑泽清,崔德芳,庞先勇.采用从头算价键法对He_2基态势能的研究[J].山西农业大学学报(自然科学版),1995(2). |
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| 作者姓名： | 郑泽清 崔德芳 庞先勇 |
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| 作者单位： | 山西农业大学，太原工业大学应化系 |
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| 摘 要： | 本文采用量子化学ａｈｉｎｉｔｉｏＶＢ法对Ｈｅ２二聚体的势能曲线进行了计算。通过在两核间引入一个中间键函数轨道，采用最小基组及少数的价键结构，即得出体系的结合能为１３．９２Ｋ，与实验值１１．４Ｋ相近．
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| 关 键 词： | 从头算，价健结构，势能 |
AN ab INITIO VALENCE BOND STUDY OF THE GROUNED STATE OF He2 molecule |
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| Zheng Zeqing et al..AN ab INITIO VALENCE BOND STUDY OF THE GROUNED STATE OF He2 molecule[J].Journal of Shanxi Agricultural University,1995(2). |
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| Authors: | Zheng Zeqing |
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| Abstract: | An ab initio valence bond method for the calculation of the potential energy curve has been applied to the He2 system. The calculations include the introduction of a midbone function into the VB structures.The results showed that only a simple orbital basis and a small number of VB structures is necessary to calculate a value for the binding energy(13.92k) which is appreciably near the expermental value(11. 4k). |
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| Keywords: | ab initio Valence bood structure potential energy |
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