CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 1988, Vol. 5 ›› Issue (4): 437-442.

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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

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.