Correlation Effects in the Spectra of Soliton Containing Polyenes
Excitation energies in soliton containing polyenes are calculated using the Intermediate Neglect of Differential Overlap (INDO) method combined with Configuration Interaction (CI). Electronic transitions involving the soliton ”midgap” state are studied for charged solitons both with and without the counterion present. A screened version of the Ohno effective Coulomb potential is used in parallel to the usual Ohno potential in order to incorporate the additional screening due to electrons on neighboring chains. This screening is observed to cause a more localized excitation, i.e. to increase the electron-hole interaction.
KeywordsConfiguration Interaction Additional Screening Soliton State Excitation Property Charged Soliton
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