高等学校化学学报 ›› 1986, Vol. 7 ›› Issue (6): 535.

• 研究论文 • 上一篇    下一篇

直链共轭高分子的分子轨道理论(Ⅱ)—共轭体系的同系线性规律

杨忠志, 叶元杰, 唐敖庆   

  1. 吉林大学理论化学研究所
  • 收稿日期:1985-01-25 出版日期:1986-06-24 发布日期:1986-06-24

Molecular Orbital Theory on Chain Conjugate Polymers(Ⅱ)—Linearity Rule for Homologous Series in Conjugate Systems

Yang Zhongzhi, Ye Yuanjie, Tang Aoqing   

  1. Inst, of Theor. Chem., Jilin University, Changchun
  • Received:1985-01-25 Online:1986-06-24 Published:1986-06-24

摘要: 应用差分方程法讨论了一类单连直链共轭高分子的本征方程的分解表达式。提出近似模型,用插入法得到具有交替键长的完整共轭多烯的能级和分子轨道的解析表达式,使许多单连同系列共轭分子的电离势线性关联,包括不同的能级都可用统一的参数处理。对双连体系做了类似研究,并提出了相关系数的严格评定判据。

Abstract: Applying difference equation method,a decomposed expression of the eigene-quation for one type of the single-linked chain polymers is discussed,and the formulae for the molecular orbitals are given in closed form. The analytical energy expressions of polyenes which have alternatively long and short bond lengths are obtained by using the interpolation that is based on an approximate model proposed by us. In terms of this, the ionization energies of various homologous serieses of conjugate systems can be well correlated linearly by means of unified parameters for different energy levels.Asimilar treatment is also presented for double-linked systems.At last,a more rigorous criterion for deciding relative quality of correlation coefficients is proposed.

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