物理化学学报 >> 1995, Vol. 11 >> Issue (02): 142-146.doi: 10.3866/PKU.WHXB19950209

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Li2B2的几何结构和垂直激发态光谱的量子化学研究

张华北, 田安民, 鄢国森   

  1. 四川大学化学系|四川成都 610064
  • 收稿日期:1994-01-27 修回日期:1994-07-18 发布日期:1995-02-15
  • 通讯作者: 田安民

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

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摘要：

在ab initio DZP水平下，用能量梯度法对Li2B2的几何构型进行了优化，并用单、双激发组态相互作用（CISD）进行了垂直激发的和振子强度计算．结果表明：Li2B2（C2v）中存在着三个强度较大的跃迁，分别是从基态跃迁到31B2、11B1、41A1态．Li2B2（D2h）中存在着三个强度较大的跃迁，分别是从基态跃迁到11B2u、21B1u、31B2u态．这些强度较大的跃迁均为粒子穴跃迁．在我们能查阅的文献范围内，本工作是首次性的．

关键词: 异核簇合物, 垂直激发态, 振子强度

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.

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