The Excitation Spectra of Naphthalene Dimers: Frenkel and Charge‐transfer Excitons |
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| Authors: | Heike Fliegl Zhi‐Qiang You Chao‐Ping Hsu Dage Sundholm |
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| Affiliation: | 1. Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, 0315 Oslo, Norway;2. Institute of Chemistry, Academia Sinica, 128 Section 2 Academia Road, Nankang, Taipei 115, Taiwan;3. University of Helsinki, Department of Chemistry, P.O. Box 55 (A.I. Virtanens plats 1), FIN‐00014 University of Helsinki, Finland |
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| Abstract: | Vertical electronic excitation energies have been calculated at the second‐order approximate coupled‐cluster (CC2) level for a series of dimeric naphthalene systems. The calculated excitation energies are compared with values obtained for a single naphthalene molecule and provide information about the coupling between the naphthalene moieties in the dimers. The calculations show that the coupling between the naphthalenes depends on the distance and the energy of the exciton. At long distances and high energies the excitons on the two naphthalenes are strongly coupled, whereas the excitation energies of the few lowest states are almost unaffected by the presence of the neighboring molecules. We have also analyzed the composition of the dimeric states that consist of the individual monomer states, to investigate the charge‐transfer (CT) and the Frenkel character of the excitons. Our results indicate that the CT exciton exists at short distances, and that its population drops as the distance between the two naphthalene increases. |
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| Keywords: | Excitation spectra Naphthalene Frenkel exciton Charge‐transfer exciton Coupled cluster Density functional theory |
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