SIOC English
化学学报
高级检索

化学学报 ›› 1995, Vol. 53 ›› Issue (10): 961-965. 上一篇    下一篇

研究论文

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

PDF

523

采用价电子全CI(FCI)方法对Be2的基态(X^1∑g^+)进行了研究, 仔细考察了键函数在弱键体系计算中的作用。对引入键函数的不同方式分别按Boys方法计算了基组重叠误差(BSSE)。键函数的运用使得Be2基态性质的计算结果大为改善。研究结果表明键函数方法在相互作用能小的体系的计算中十分可取。

关键词: 稳定性, 铍, 函数, 簇合物, 国家教委高等学校博士学科点专项科研基金

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

中图分类号: