UV Spectra and Excitation Delocalization in DNA: Influence of the Spectral Width

The singlet excited states of the model DNA duplex (dA)10.(dT)10 are studied. Calculations are performed in the exciton theory framework. Molecular dynamics calculations provide the duplex geometry. The dipolar coupling is determined using atomic transition charges. The monomer transition energies are simulated by Gaussian functions resembling the absorption bands of nucleosides in aqueous solutions. Most of the excited states are found to be delocalized over at least two bases and result from the mixing of different monomer states. Their properties are only weakly affected by conformational changes of the double helix. On average, the highest oscillator strength is carried by the upper eigenstates. The duplex absorption spectra are shifted a few nanometers to higher energies with respect to the spectra of noninteracting monomers. The states with larger spatial extent are located close to the maximum of the absorption spectrum.

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Source ISSN: 1439-4235
Author Emanuele, E., Markovitsi, D., Millie, P., Zakrzewska, K.
Maintainer CCSD
Last Updated May 10, 2026, 09:32 (UTC)
Created May 10, 2026, 09:32 (UTC)
Identifier hal-00084362
Language en
Rights https://about.hal.science/hal-authorisation-v1/
contributor Laboratoire Francis PERRIN (LFP - URA 2453) ; Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)
creator Emanuele, E.
date 2005-05-10T00:00:00
harvest_object_id bcb59780-1e4e-458c-bb76-1864006a7d40
harvest_source_id 3374d638-d20b-4672-ba96-a23232d55657
harvest_source_title test moissonnage SELUNE
metadata_modified 2026-03-31T00:00:00
relation info:eu-repo/semantics/altIdentifier/doi/10.1002/cphc.200500014
set_spec type:ART