Accounting for both electron--lattice and electron--electron coupling in conjugated polymers: minimum total energy calculations on the Hubbard--Peierls hamiltonian

Abstract

Minimum total energy calculations, which account for both electron--lattice and electron--electron interactions in conjugated polymers are performed for chains with up to eight carbon atoms. These calculations are motivated in part by recent experimental results on the spectroscopy of polyenes and conjugated polymers and shed light on the longstanding question of the relative importance of electron--lattice vs. electron--electron interactions in determining the properties of these systems.