Benchmarking post-hartree-fock methods to describe the nonlinear optical properties of polymethines

• Verfasst von: Knippenberg, Stefan [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: Benchmarking post-hartree-fock methods to describe the nonlinear optical properties of polymethines
• Titelzusatz: an investigation of the accuracy of algebraic diagrammatic construction (ADC) approaches
• Verf.angabe: Stefan Knippenberg, Rebecca L. Gieseking, Dirk R. Rehn, Sukrit Mukhopadhyay, Andreas Dreuw, and Jean-Luc Brédas
• Umfang: 12 S.
• Fussnoten: Gesehen am 04.12.2017
• Titel Quelle: Enthalten in: Journal of chemical theory and computation
• Jahr Quelle: 2016
• Band/Heft Quelle: 12(2016), 11, S. 5465-5476
• ISSN Quelle: 1549-9626
• DOI: doi:10.1021/acs.jctc.6b00615
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1565974581

Abstract

Third-order nonlinear optical (NLO) properties of polymethine dyes have been widely studied for applications such as all-optical switching. However, the limited accuracy of the current computational methodologies has prevented a comprehensive understanding of the nature of the lowest excited states and their influence on the molecular optical and NLO properties. Here, attention is paid to the lowest excited-state energies and their energetic ratio, as these characteristics impact the figure-of-merit for all-optical switching.