| 原子间(锂-锂,氟-氟)位能曲线的ab initio计算 |
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| 引用本文： | 崔作林,潘守甫.原子间(锂-锂,氟-氟)位能曲线的ab initio计算[J].计算物理,1988,5(4):437-442. |
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| 作者姓名： | 崔作林 潘守甫 |
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| 作者单位： | 吉林大学原子与分子物理所 |
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| 摘 要： | 使用先进的量子化学ab initio程序MONSTERGAUSS和各种基函数组,在较大的核间距内计算了锂-锂,氟-氟原子间的位能曲线。并采用组态相互作用(CI)方法计算了基态锂分子(Li2 1∑g+)和基态氟分子(F2 1∑g+)的平衡核间距及总能量。计算结果与其它理论和实验结果进行了比较。
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| 收稿时间： | 1988-02-16 |
AB INITIO CALCULATION OF THE POTENTIAL CURVES FETWEEN ATOMS (Li-Li,F-F) |
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| Cui Zuo-lin,Pan shou-fu.AB INITIO CALCULATION OF THE POTENTIAL CURVES FETWEEN ATOMS (Li-Li,F-F)[J].Chinese Journal of Computational Physics,1988,5(4):437-442. |
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| Authors: | Cui Zuo-lin Pan shou-fu |
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| Institution: | Institute of Atomic and Molecular physics Jilin University |
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| Abstract: | Using ab initio program MONSTERGAUSS and various basis sets, we calculated the potential curves between Li-Li and F-F atoms at wider nuclear distances. We also calculated the equilibrium nuclear distances of ground state molecules Li2 (1Σg+) and F2(1Σg+) and election corselation erergy with configuration interaction method(CI). The calculated results were discussed and compared with other's calculated and experimental results. |
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