高等学校化学学报 ›› 1988, Vol. 9 ›› Issue (4): 369.

• 论文 • 上一篇    下一篇

Me-(SiMe2)-nMe体系σ→σ*UV谱的研究

李志儒, 孙家锺   

  1. 吉林大学理论化学研究所
  • 收稿日期:1987-02-09 出版日期:1988-04-24 发布日期:1988-04-24
  • 通讯作者: 李志儒
  • 基金资助:

    国家自然科学基金

A Study of UV Spectra of Me-(SiMe2)-nMe with σ→σ* Transitions

Li Zhiru, Sun Chiachung   

  1. Institute of Theoretical Chemistry, Jilin University. , Changchun
  • Received:1987-02-09 Online:1988-04-24 Published:1988-04-24

摘要: 本文对Me-(SiMe2)-nMe体系(n=2,3,4,5,6)的σ→σ*UV谱进行了四轨道模型的EHMO-CI量子化学计算。依据Spin-Free理论方法,使用Gei'fand基构造多电子波函数。所得跃迁能基本与实验结果符合。

关键词: 全甲基多硅烷, UV谱, EHMO-CI, 硅, d轨道

Abstract: The UV Spectra of Me-(SiMe2)-nMe with n = 2,3,4,5,6 have been analyzed by means of the EHMO-CI-SPIN-FREEmethod with four-orbital model. The first and second absorptoin bands arise in essence from the σ→σ* transitions. Furthermore, the contributions of d atomic orbitals in σ and σ* molecular orbitals are discussed in detail.

Key words: Permethylpolysilan, UV spectra, EHMO-CI, d Orbital of silicon

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