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

TL;DR

This paper performs minimum total energy calculations on conjugated polymers considering both electron-lattice and electron-electron interactions, providing insights into their relative importance for polymer properties.

Contribution

It introduces a comprehensive calculation approach for conjugated polymers that simultaneously accounts for electron-lattice and electron-electron couplings.

Findings

Highlights the significance of electron-electron interactions in polymer properties.

Provides theoretical support for recent spectroscopic experimental results.

Clarifies the balance between electron-lattice and electron-electron effects.

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.