Nonempirical studies of the electronic properties of highly conducting polymers

J. L. Brédas*, R. R. Chance, R. H. Baughman, R. Silbey

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Scopus citations


We present ab initio calculations on the electronic structure of highly conducting polymers. A Hartree‐Fock study of the lithium doping of all‐trans polyacetylene demonstrates that the bond alternation, present in the undoped chain is dramatically reduced as the charge transfer from the lithium atom increases. At ˜0.1e transferred per CH unit, we predict equal bond lengths. The relationship of these results to the soliton model for polyacetylene is discussed. Nonempirical effective Hamiltonian calculations on undoped polyacetylene, polydiacetylene, poly (p‐phenylene) and derivatives including poly (p‐phenylene sulfide) are described. These calculations provide reliable bandwidths and ionization potentials. The ionization potential results are in good agreement with experimental estimates; the bandwidth results yield a satisfying qualitative correlation to the conductivities obtained on doping for the various systems considered.

Original languageEnglish (US)
Pages (from-to)231-241
Number of pages11
JournalInternational Journal of Quantum Chemistry
Issue number15 S
StatePublished - 1981
Externally publishedYes

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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