高等学校化学学报

高等学校化学学报 ›› 1993, Vol. 14 ›› Issue (5): 685.

• 研究论文 • 上一篇    下一篇

有机链状分子的定域分子轨道的研究

马理, 杨忠志, 沈尔忠   

  1. 吉林大学理论化学研究所, 长春 130023
  • 收稿日期:1992-06-02 修回日期:1993-03-03 出版日期:1993-05-24 发布日期:1993-05-24
  • 通讯作者: 杨忠志
  • 基金资助:

    国家自然科学基金

Studies on Localized Molecular Orbitals of Organic Chain Molecules

MA Li, YANG Zhong-Zhi, SHEN Er-Zhong   

  1. Institute of Theoretical Chemistry, Jilin University, 130023
  • Received:1992-06-02 Revised:1993-03-03 Online:1993-05-24 Published:1993-05-24

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摘要： 利用Foster-Boys定域化程序和STO-3Gabinitio方法,对含有C、H、O、N原子的100多个有机链状分子进行了研究,得到定域分子轨道能量及其相互作用参数。应用这些参数和定域分子轨道模型,对于众多的含有C、H、O、N原子的有机链状分子,可得到相应的正则分子轨道能量及其与定域分子轨道的关系。以此预测它们的电离能,结果与实验值符合较好。

关键词: LMO模型, LMO参数, 有机链状分子, 电离能

Abstract: By using Foster-Boys Localization procedure and ab initio STO-3Gmethod, more than one hundred of organic chain molecules which contain C, H, Oand Natoms were investigated and the LMOenergies and their interaction parameters were obtained.For numerous organic chain molecules containing C, H, O, Natoms, these parameters and LMOmodel can be employed to get the energies of corresponding canonical molecular orbitals and their relation to LMO's and to predict their ionization energies which are in good agreement with experimental results.

Key words: LMO model, Parameters of LMO, Organic chain molecules, Ionization energies

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