计算物理

计算物理 ›› 1988, Vol. 5 ›› Issue (4): 437-442.

• 论文 • 上一篇    下一篇

原子间(锂-锂,氟-氟)位能曲线的ab initio计算

崔作林, 潘守甫   

  1. 吉林大学原子与分子物理所
  • 收稿日期:1988-02-16 出版日期:1988-12-25 发布日期:1988-12-25

AB INITIO CALCULATION OF THE POTENTIAL CURVES FETWEEN ATOMS (Li-Li, F-F)

Cui Zuo-lin, Pan shou-fu   

  1. Institute of Atomic and Molecular physics Jilin University
  • Received:1988-02-16 Online:1988-12-25 Published:1988-12-25

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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。

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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