Acta Chimica Sinica ›› 1995, Vol. 53 ›› Issue (10): 961-965. Previous Articles     Next Articles

Original Articles

键函数法与Be2体系的稳定性1: Be2的基态

梁国明;顾健德;田安民;鄢国森   

  1. 四川大学化学系
  • 发布日期:1995-10-15

Bond function method and the stability of Be2

LIANG GUOMING;GU JIANDE;TIAN ANMIN;YAN GUOSEN   

  • Published:1995-10-15

The ground state (X^1∑g^+) of beryllium dimer was investigated within the frozen-core approximation at the full CI level with the basis set containing bond functions (BFs). The role of the BFs in the calculation was examined in detail. In each case, the BSSE was also evaluated according to Boys and Bernardi. The improved results for the X^1∑g^+ of beryllium dimer show that the BFs method is a good alternative approach in the calculation of the molecules containing shallow potential well.

Key words: STABILITY, BERYLLIUM, FUNCTION

CLC Number: