Optical characterization of ground states of polyacene

TL;DR

This study explores the ground-state properties of polyacene using an extended Peierls-Hubbard model, revealing distinct optical behaviors for different structural configurations despite similar energetics.

Contribution

It provides a detailed analysis of the optical spectra of polyacene's ground states, highlighting differences between cis and trans bond patterns using advanced computational methods.

Findings

Cis and trans configurations are nearly energetically degenerate.

Optical spectra differ significantly between the two configurations.

The study enhances understanding of polyacene's structural and optical properties.

Abstract

We investigate the ground-state properties of polyacene in terms of an extended Peierls-Hubbard Hamiltonian with particular emphasis on its structural instability of two types: double bonds in a "cis" pattern and those in a "trans" pattern. Calculating the polarized optical conductivity spectra within and beyond the Hartree-Fock scheme, we reveal a striking contrast between the "cis" and "trans" configurations. The two Peierls-distorted states are almost degenerate in their energetics but quite distinct in their optics.