Molecular excitons and plasmons in acenes and their radical cations
For existing and potential applications of acenes and acene derivatives, properties of their excited states play a central role. In describing these, the molecular orbital picture can reach its limits, and consideration within the quasi-particle picture can enable further insight. In this work, exci...
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| Main Authors: | , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
Sep 2025
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| In: |
Journal of computational chemistry
Year: 2025, Volume: 46, Issue: 23, Pages: 1-10 |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.70211 |
| Online Access: | Verlag, kostenfrei, Volltext: https://doi.org/10.1002/jcc.70211 Verlag, kostenfrei, Volltext: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.70211 
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| Author Notes: | Anna M. Weidlich, Andreas Dreuw |
| Summary: | For existing and potential applications of acenes and acene derivatives, properties of their excited states play a central role. In describing these, the molecular orbital picture can reach its limits, and consideration within the quasi-particle picture can enable further insight. In this work, exciton size (d_exc), hole and electron size (sigma_h and sigma_e) and correlation coefficient (R_eh) of excited states of acenes and acene cations are investigated using TD-DFT at the TDA/CAM-B3LYP/6-311G* level, with a focus on their development with increasing acene length. Furthermore, employing a previously established approach, it is shown that the electronic structure of the 1Bb and 2Bb states of neutral and cationic anthracene can be understood as molecular plasmons. |
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| Item Description: | Online veröffentlicht: 18 August 2025 Gesehen am 15.01.2026 |
| Physical Description: | Online Resource |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.70211 |