高等学校化学学报

高等学校化学学报 ›› 1995, Vol. 16 ›› Issue (8): 1265.

• 论文 • 上一篇    下一篇

C28X4(X＝H,Cl),CX4(X＝H,Cl)的结构和电子光谱的理论研究

封继康1, 田维全1, 滕启文2, 孙家锺2   

  1. 1. 吉林大学化学系, 长春, 130023;
    2. 吉林大学理论化学研究所, 长春, 130023
  • 收稿日期:1994-09-27 修回日期:1995-01-18 出版日期:1995-08-24 发布日期:1995-08-24
  • 通讯作者: 封继康,男,56岁,教授.
  • 作者简介:封继康,男,56岁,教授.
  • 基金资助:

    国家自然科学基金;吉林大学理论化学计算国家重点实验室与吉林大学分子光谱与分子结构开放实验室资助．

A Theoretical Study of Structures and Electronic Spectra of C28X4(X=H,Cl)and CX4(X=H,Cl)

FENG Ji-Kang1, TIAN ei-Quan1, TENG Qi-wen2, SUN Jia-Zhong2   

  1. 1. Department of Chemistry, Jilin University, Changchun, 130023;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023
  • Received:1994-09-27 Revised:1995-01-18 Online:1995-08-24 Published:1995-08-24

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摘要： 用INDO法对C28X4(X=H,Cl)和CX4(X=H,Cl)进行几何构型优化,得到Td对称性的构型C28X4有4种键、4种不等同原子,基态为稳定的闭壳层分子,以此构型为基础计算了上述分子的电子光谱,并预测C28X4的电子光谱。

关键词: C28H4, C28Cl4, 结构, 电子光谱

Abstract: The geometry optimization of C28X4(X=H,Cl)and CX4(X=H,Cl)has been performed by using INDO series methods and the Td symmetry structure has been obtained. There are four kinds of bonds and four kinds of different atoms for C28X4.The ground states of C28X4are stable closed-shell molecules.On the basis of these geomitries,the electronic spectra of the ablve molecules have been calculated.The electronic spectra of C28X4are predicted theoretically.

Key words: C28H4, C28Cl4, Structures, Electronic spectra

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