| 孪函数多电子基组在LiH分子方面的应用 |
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| 引用本文： | 王国力,刘靖尧,孙家锺. 孪函数多电子基组在LiH分子方面的应用[J]. 高等学校化学学报, 1998, 19(4): 603-605 |
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| 作者姓名： | 王国力 刘靖尧 孙家锺 |
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| 作者单位： | 吉林大学理论化学研究所、理论化学计算国家重点实验室, 长春, 130023 |
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| 摘 要： | 选择从头算STO-6G基组,以孪函数Ⅳ电子基组计算LiH分子的基态(s=0)和激发态(s=1).结果表明,无需全部孪函数N电子基组,只要适当选择少数基组即可达到所需精度.
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| 关 键 词： | 辛群 孪函数 N电子基组 LiH |
| 收稿时间： | 1996-12-31 |
Application of Geminal N-Electron Basis Set to LiH Molecule |
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| WANG Guo-Li,LIU Jing-Yao,SUN Chia-Chung. Application of Geminal N-Electron Basis Set to LiH Molecule[J]. Chemical Research In Chinese Universities, 1998, 19(4): 603-605 |
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| Authors: | WANG Guo-Li LIU Jing-Yao SUN Chia-Chung |
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| Affiliation: | Institute of Theoretical Chemistry and National Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun, 130023 |
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| Abstract: | By means of the geminal N electron basis set, the LiH molecule is calculated, where the ab initio STO 6G basis set has been used. The calculated results show that for spin singlet and triplet states of LiH molecule we can accurate the results via an adequate choice of a small number of the geminal N electron bases without using the full geminal N electron basis set. |
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| Keywords: | Symplectic group Geminal function N electron basis set LiH |
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