Quasi-diabatic electronic states in conjugated polymers

A quasi-diabatic crystal orbital theory has been proposed to study the electronic state representing the diabatic behavior of electrons. The method was applied to nondoped and lithium heavily-doped polyacetylenes. It has been shown that the quasi-diabatic electronic state is a metallic SDW state for the doped system, which will cause a transition from a soliton state to a polaron state.