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- A. Karolewski
- University of Bayreuth 1 Theoretical Physics IV, , D-95440 Bayreuth, Germany
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- T. Stein
- Hebrew University 2 Fritz Haber Center for Molecular Dynamics, , Jerusalem 91904, Israel
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- R. Baer
- Hebrew University 2 Fritz Haber Center for Molecular Dynamics, , Jerusalem 91904, Israel
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- S. Kümmel
- University of Bayreuth 1 Theoretical Physics IV, , D-95440 Bayreuth, Germany
書誌事項
- 公開日
- 2011-04-21
- DOI
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- 10.1063/1.3581788
- 公開者
- AIP Publishing
この論文をさがす
説明
<jats:p>Systematically varying the optical gap that is associated with charge-transfer excitations is an important step in the design of light-harvesting molecules. So far the guidance that time-dependent density functional theory could give in this process was limited by the traditional functionals’ inability to describe charge-transfer excitations. We show that a nonempirical range-separated hybrid approach allows to reliably predict charge-transfer excitations for molecules of practically relevant complexity. Calculated absorption energies agree with measured ones. We predict from theory that by varying the number of thiophenes in donor-acceptor-donor molecules, the energy of the lowest optical absorption can be tuned to the lower end of the visible spectrum. Saturation sets in at about five thiophene rings.</jats:p>
収録刊行物
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- The Journal of Chemical Physics
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The Journal of Chemical Physics 134 (15), 2011-04-21
AIP Publishing