Band structure of polyacetylene, (CH)x

The one-electron energy bands and densities of states of polyacetylene in both cis- and trans-conformations have been investigated. The principal issue addressed is whether the itinerant picture alone is sufficient to explain the experimental properties of this material. We conclude that the one-electron model provides an excellent zeroth-order explanation of current observations of optical and transport effects in both pure and doped forms of this unusual polymer.