Acta Phys. -Chim. Sin. ›› 1991, Vol. 7 ›› Issue (02): 174-177.doi: 10.3866/PKU.WHXB19910209

• ARTICLE • Previous Articles     Next Articles

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

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