A fresh look at the photoelectron spectrum of bromobenzene

• Verfasst von: Schneider, Matthias [VerfasserIn]
• Verfasst von: Wormit, Michael [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: A fresh look at the photoelectron spectrum of bromobenzene
• Titelzusatz: a third-order non-Dyson electron propagator study
• Verf.angabe: M. Schneider, D. Yu. Soshnikov, D.M.P. Holland, I. Powis, E. Antonsson, M. Patanen, C. Nicolas, C. Miron, M. Wormit, A. Dreuw, and A.B. Trofimov
• E-Jahr: 2015
• Jahr: 9 October 2015
• Umfang: 12 S.
• Fussnoten: Gesehen am 11.12.2017
• Titel Quelle: Enthalten in: The journal of chemical physics
• Ort Quelle: Melville, NY : American Institute of Physics, 1933
• Jahr Quelle: 2015
• Band/Heft Quelle: 143(2015,14) Artikelnummer 144103, 12 Seiten
• ISSN Quelle: 1089-7690
• DOI: doi:10.1063/1.4931643
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1566243335

Abstract

The valence-shell ionization spectrum of bromobenzene, as a representative halogen substituted aromatic, was studied using the non-Dyson third-order algebraic-diagrammatic construction [nD-ADC(3)] approximation for the electron propagator. This method, also referred to as IP-ADC(3), was implemented as a part of the Q-Chem program and enables large-scale calculations of the ionization spectra, where the computational effort scales as n5 with respect to the number of molecular orbitals n.