Relaxed Excited State Geometries in a Peierls-Hubbard Model for Polyenes

1992/09/18 by J. Tinka Gammel, Gammel, J. Tinka, David Campbell +2
Chemistry · Engineering · Physics and Astronomy · #Condensed Matter (cond-mat) #FOS: Physical sciences #Molecular Junctions and Nanostructures #Strong Light-Matter Interactions #Synthesis and Properties of Aromatic Compounds #cond-mat

paper · pdf · doi:10.48550/arxiv.cond-mat/9209025

3 Figs (appended)

arxiv created 1992/09/18 · openalex publication_date 1992/09/18 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

Using parameter values relevant to polyacetylene and its finite polyene analogs, we determine, via exact finite size diagonalization of a 1D Peierls-Hubbard model, the relaxed geometry and optical absorption spectra of several states of interest in optical experiments (the singlet (1¹A_g) and triplet (1³B_u) ground states, the singlet one (n¹B_u) and two (2¹A_g) photon gaps, and the triplet one (n³A_g) photon gap) in order to examine the question of how well this simple model can really capture the behavior of this simple material.

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