Theoretical study of charge transfer and bond alternation in doped polyacetylene

Restricted Hartree-Fock calculations on lithium-doped polyacetylene chains are presented. We find that the bond alternation present in the undoped chain is dramatically reduced as the charge transfer from the lithium atoms increases. At ∼0.1 e transferred per CH unit, we predict equal bond lengths, a result which is consistent with the predictions of the soliton model at high dopant concentrations.