物理化学学报 >> 1991, Vol. 7 >> Issue (02): 174-177.doi: 10.3866/PKU.WHXB19910209

研究论文 上一篇    下一篇

聚丁二炴的能量和能带结构计算

曹阳; 王友良; 陈波   

  1. 苏州大学化学系,苏州 215006
  • 收稿日期:1989-12-31 修回日期:1990-09-12 发布日期:1991-04-15
  • 通讯作者: 曹阳

Calculation of Energies and Band Structures of Polydiacetylenes

Cao Yang; Wang You-Liang; Chen Bo   

  1. Department of Chemistry, Suzhou University, Suzhou 215006
  • Received:1989-12-31 Revised:1990-09-12 Published:1991-04-15
  • Contact: Cao Yang

摘要: 本文采用LCAO_SCF ab initio晶体轨道方法计算了聚丁二炔的两种可能结构: 乙炔型结构C(R—C≡C—CR′)和丁三烯型结构(_nCR=C=CR′)_n的能量和能带结构; 讨论了不同侧链基团聚丁二炔的两种结构的能量稳定性及其能带结构的变化; 并从侧链基团的性质及这两种结构的差别进行了分析, 较好地解释了计算结果。

关键词: 聚丁二炴, 能带结构, ab initio

Abstract: In this paper, the total energies and band structures of polydiacetylenes(acetylenic structure and butatrienic structure) are calculated by use of LCAO-SCF ab initio crystal orbital (CO) method. The energetic stability and the band structures of the different structures of polydiacetylenes are discussed and analyzed. The influence of side groups on the energies and band structures of polydiacetylenes is also discussed.

Key words: Polydiacetylene, Band Structure, Ab initio