引用本文:
张华北, 田安民, 鄢国森. Li2B2的几何结构和垂直激发态光谱的量子化学研究[J]. 物理化学学报,
1995, 11(02): 142-146.
doi:
10.3866/PKU.WHXB19950209
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
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
Li2B2的几何结构和垂直激发态光谱的量子化学研究
English
The Geometric Structures and the Vertical Excited States of Li2B2
Abstract:
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.
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Key words:
-
Heteratomic clusters
- / Vertical excited states
- / Oscillatior strengths
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