A crystalline orbital study of polydiacetylenes

M. Tobita, S. Hirata, R. J. Bartlett

Research output: Contribution to journalArticlepeer-review


Density functional theory methods were used to study the electronic and structural properties of the ground and excited states of polydiacetylene. Geometric optimization was performed for acetylenic (PDA) and butatrienic (PBT) structures which hold the polydiacetylene chains. The relative stability and potential energy curves along the structural transitions between the PDA and PBT revealed that PDA was more stable as compared to PBT.

Original languageEnglish (US)
Pages (from-to)9130-9141
Number of pages12
JournalJournal of Chemical Physics
Issue number20
StatePublished - May 22 2001
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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