Electron-lattice relaxation, and soliton structures and their interactions in polyenes

Abstract

Density matrix renormalisation group calculations of a suitably parametrised model of long polyenes (polyacetylene oligomers), which incorporates both long range Coulomb interactions and adiabatic lattice relaxation, are presented. The triplet and 2Ag states are found to have a 2-soliton and 4-soliton form, respectively, both with large relaxation energies. The 1Bu state forms an exciton-polaron and has a very small relaxation energy. The relaxed energy of the 2Ag state lies below that of the 1Bu state. The soliton/anti-soliton pairs are bound.