物理化学学报 >> 1994, Vol. 10 >> Issue (06): 481-483.doi: 10.3866/PKU.WHXB19940601

通讯    下一篇

Li3Al和Li2B2的稳定性和垂直激发态光谱

张华北, 田安民, 鄢国森   

  1. 四川大学化学系,成都 610064
  • 收稿日期:1994-01-27 修回日期:1994-04-13 发布日期:1994-06-15
  • 通讯作者: 田安民

Stabilities and Vertical Excited States of Li3Al and Li2B2

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

  1. Chemistry Department, Sichuan University, Chengdu 610064
  • Received:1994-01-27 Revised:1994-04-13 Published:1994-06-15
  • Contact: Tian An-Min

关键词: 异核簇合物, 垂直激发态, 振子强度

Abstract:

The equilirium geometries of heteroatomic cluster Li_3Al have been optimized with the energy gradient method using the double-zeta plus polarization (DZP) basis set.The vertical excited energies and the oscillator strengths have obtained from ab initio configuration interaction method. Transitions to 1~1B_1, 2~1B_1, 5~1A_1 of AlLi_3(C_(2v)) and 1~1B_2, 2~1A_1, 3~1B_2, 3~1A_1 of AlLi_3(D_(3h)→C_(2v)) and 3~1B_2, 1~1B_2, 4~1A_1 of B_2Li_2(C_(2v)) and 1~1B_(2u), 2~1B_(1u), 3~1B_(3u) of Li_2B_2(D_(2h)) have considerable values of oscillator.

Key words: Heteroatomic clusters, Vertical excited states, Oscillator strengths