Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates

• Verfasst von: Liu, Wenlan [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: Assessment of TD-DFT- and TD-HF-based approaches for the prediction of exciton coupling parameters, potential energy curves, and electronic characters of electronically excited aggregates
• Verf.angabe: Wenlan Liu, Volker Settels, Philipp H.P. Harbach, Andreas Dreuw, Reinhold F. Fink, Bernd Engels
• Umfang: 11 S.
• Fussnoten: Gesehen am 18.12.2017
• Titel Quelle: Enthalten in: Journal of computational chemistry
• Jahr Quelle: 2011
• Band/Heft Quelle: 32(2011), 9, S. 1971-1981
• ISSN Quelle: 1096-987X
• DOI: doi:10.1002/jcc.21781
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1566478227

Abstract

The reliability of linear response approaches such as time-dependent Hartree-Fock (TD-HF) and time-dependent density functional theory (TD-DFT) for the prediction of the excited state properties of 3,4;9,10-tetracarboxylic-perylene-bisimide (PBI) aggregates is investigated. A dimer model of PBI is investigated as a function of a torsional motion of the monomers, which was shown before to be an important intermolecular coordinate in these aggregates.