Deciphering excited state properties utilizing algebraic diagrammatic construction schemes of decreasing order

• Verfasst von: Hoffmann, Marvin [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: Deciphering excited state properties utilizing algebraic diagrammatic construction schemes of decreasing order
• Verf.angabe: Marvin Hoffmann, Andreas Dreuw
• E-Jahr: 2021
• Jahr: 17 February 2021
• Umfang: 8 S.
• Fussnoten: Gesehen am 04.01.2022
• Titel Quelle: Enthalten in: Journal of computational chemistry
• Ort Quelle: New York, NY [u.a.] : Wiley, 1980
• Jahr Quelle: 2021
• Band/Heft Quelle: 42(2021), 11, Seite 793-800
• ISSN Quelle: 1096-987X
• DOI: doi:10.1002/jcc.26499
• Datenträger: Online-Ressource
• Sprache: eng
• Sach-SW: ab initio calculations
• Sach-SW: computational photochemistry
• Sach-SW: electronic structure analysis
• Sach-SW: excited electronic states
• Sach-SW: optical spectra
• K10plus-PPN: 1784576301
• K10plus-PPN:
  Universitätsbibliothek
• Lokale URL UB: Zum Volltext

Abstract

Excited state properties are difficult to trace back to the common molecular orbital picture when the excited state wavefunction is a linear combination of two or more Slater determinants. Here, a theoretical methodology is introduced based on the algebraic diagrammatic construction scheme for the polarization propagator (ADC(n)) that allows to make this connection and to eventually derive structure-function relationships. The usefulness of this approach is demonstrated by an analysis of the transition dipole moments of the low-lying 1B3u and 2B3u states of anthracene and (1,4,5,8)-tetraazaanthracene.