Ab initio excited-state electronic circular dichroism spectra exploiting the third-order algebraic-diagrammatic construction scheme for the polarization propagator

• Verfasst von: Scott, Mikael [VerfasserIn]
• Verfasst von: Rehn, Dirk R. [VerfasserIn]
• Verfasst von: Norman, Patrick [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: Ab initio excited-state electronic circular dichroism spectra exploiting the third-order algebraic-diagrammatic construction scheme for the polarization propagator
• Verf.angabe: Mikael Scott, Dirk R. Rehn, Patrick Norman, and Andreas Dreuw
• E-Jahr: 2021
• Jahr: May 25, 2021
• Umfang: 6 S.
• Teil: volume:12
• Teil: year:2021
• Teil: number:21
• Teil: day:25
• Teil: month:05
• Teil: pages:5132-5137
• Teil: extent:6
• Fussnoten: Published online 25 May 2021 ; Published in issue 3 June 2021 ; Gesehen am 02.08.2021
• Titel Quelle: Enthalten in: The journal of physical chemistry letters
• Ort Quelle: Washington, DC : ACS, 2010
• Jahr Quelle: 2021
• Band/Heft Quelle: 12(2021), 21 vom: 25. Mai, Seite 5132-5137
• ISSN Quelle: 1948-7185
• DOI: doi:10.1021/acs.jpclett.1c00839
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1765244579

Abstract

Excited-state rotatory strengths are reported for the first time at a correlated ab initio level, here with the algebraic diagrammatic construction scheme of the polarization propagator up to the third order. To demonstrate the capabilities of this computational approach, the gas phase S1 electronic circular dichroism spectra of the bicyclic ketones (1R)-camphor, (1R)-norcamphor, and (1R)-fenchone have been calculated at the ADC(3) level of theory. Furthermore, the solution excited-state spectra of the energetically lowest conformer of R-(+)-1,1′-bi(2-naphthol) have been computed with inclusion of a polarizable continuum model at the ADC(2) level of theory.