物理化学学报 >> 1994, Vol. 10 >> Issue (05): 396-398.doi: 10.3866/PKU.WHXB19940504

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Si2分子基态和低激发态的电子结构

张敬来, 曹泽星, 顾健德, 田安民, 鄢国森   

  1. 四川大学化学系，成都 610064
  • 收稿日期:1993-12-28 修回日期:1994-03-26 发布日期:1994-05-15
  • 通讯作者: 田安民

Electronic Structure for the Ground and Excited Satate of Si2

Zhang Jing-Lai, Cao Ze-Xing, Gu Jian-De, Tian An-Min, Yan Guo-Sen   

  1. Department of Chemistry, Sichuan University, Chengdu 610064
  • Received:1993-12-28 Revised:1994-03-26 Published:1994-05-15
  • Contact: Tian An-Min

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关键词: Si2分子, 从头算, 相关能, 激发态

Abstract:

Using ab initio molecular orbital theory at the SOCI/MCSCF/HF/DH+d level, the equilibrium geometries, total energies, harmonic vibrational frequencies, zerro point vibrational energy and potential energy curves of the ground state and 8 excited states of Si_2 molecule were obtained. The relationship between the bond length and the electronic codriguration of the state was discussed. The results revealed that bond length and the harmonic vibrational frequency of the molecule strongly depended upon the number of π-electrons in the bonding MO's. The reported states ~3Π_g, ~5Σ~-_u, ~3Δ_u, ~3Σ~-_u have not been seen in literatures.

Key words: Si2, Ab initio calculation, SOCI, MCSCF, Excited state