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Citation: Zhang Hua-Bei, Tian An-Min, Yan Guo-Sen. The Geometric Structures and the Vertical Excited States of Li₂B₂[J]. Acta Physico-Chimica Sinica, ;1995, 11(02): 142-146. doi: 10.3866/PKU.WHXB19950209 shu

The Geometric Structures and the Vertical Excited States of Li₂B₂

1.
Chemistry Department,Sichuan University,Chengdu 610064

Received Date: 27 January 1994
Available Online: 15 February 1995

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.
- Heteratomic clusters,
- Vertical excited states,
- Oscillatior strengths
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通讯作者: 陈斌, bchen63@163.com

The Geometric Structures and the Vertical Excited States of Li₂B₂