CAP/EA-ADC method for metastable anions

• Verfasst von: Dempwolff, Adrian [VerfasserIn]
• Verfasst von: Belogolova, Alexandra M. [VerfasserIn]
• Verfasst von: Sommerfeld, Thomas [VerfasserIn]
• Verfasst von: Trofimov, Alexander B. [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: CAP/EA-ADC method for metastable anions
• Titelzusatz: computational aspects and application to π* resonances of norbornadiene and 1,4-cyclohexadiene
• Verf.angabe: Adrian L. Dempwolff, Alexandra M. Belogolova, Thomas Sommerfeld, Alexander B. Trofimov and Andreas Dreuw
• E-Jahr: 2021
• Jahr: 2 August 2021
• Umfang: 13 S.
• Fussnoten: Gesehen am 04.10.2021
• Titel Quelle: Enthalten in: The journal of chemical physics
• Ort Quelle: Melville, NY : American Institute of Physics, 1933
• Jahr Quelle: 2021
• Band/Heft Quelle: 155(2021), 5, Artikel-ID 054103, Seite 1-13
• ISSN Quelle: 1089-7690
• DOI: doi:10.1063/5.0057737
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1772271497

Abstract

The second- and third-order algebraic-diagrammatic construction schemes for the electron propagator for studies of electron attachment processes [EA-ADC(2) and EA-ADC(3)] have been extended to include the complex absorbing potential (CAP) method for the treatment of electronic resonances. Theoretical and conceptual aspects of the new CAP/EA-ADC methodology are studied in detail at the example of the well-known 2Πg resonance of the nitrogen anion - N - − - 2 - N2− - . The methodology is further applied to π* shape resonances, for which ethylene is considered as a prototype. Furthermore, the first many-body treatment of the - ???? - ∗ - + - π+* - and - ???? - ∗ - − - π−* - resonances of norbornadiene and 1,4-cyclohexadiene is provided, which have served as model systems for the concept of through-space and through-bond interactions for a long time.