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Citation: Cao Yang, Wang You-Liang, Chen Bo. Calculation of Energies and Band Structures of Polydiacetylenes[J]. Acta Physico-Chimica Sinica, ;1991, 7(02): 174-177. doi: 10.3866/PKU.WHXB19910209 shu

Calculation of Energies and Band Structures of Polydiacetylenes

1.
Department of Chemistry, Suzhou University, Suzhou 215006

Received Date: 31 December 1989
Available Online: 15 April 1991

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.
- Polydiacetylene; Band Structure; Ab initio
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