Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (02): 142-146.doi: 10.3866/PKU.WHXB19950209

• ARTICLE • Previous Articles     Next Articles

The Geometric Structures and the Vertical Excited States of Li2B2

Zhang Hua-Bei, Tian An-Min, Yan Guo-Sen   

  1. Chemistry Department,Sichuan University,Chengdu 610064
  • Received:1994-01-27 Revised:1994-07-18 Published:1995-02-15
  • Contact: Tian An-Min


The equilibrium geometries of heteroatomic clusters Li2B2 have been optimized with the energy gradient method using the double-zeta plus polarization (DZP) basis set. The vertical excited energies and the oscillatior strengths have obtained from ab initio configuration interaction method. The results shows that transitions to 31B2、11B1、41A1 of Li2B2(C2v) and 11B2u、 21B1u、 31B2u of Li2B2(D2h) have considerable values of oscillator. And it is that single excitations (particle-hole transitions) dominate in the state with large intensity, but it is not only criterion for an intense transition.

Key words: Heteratomic clusters, Vertical excited states, Oscillatior strengths