A fresh look at the photoelectron spectrum of bromobenzene: a third-order non-Dyson electron propagator study
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...
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| Hauptverfasser: | , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
9 October 2015
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| In: |
The journal of chemical physics
Year: 2015, Jahrgang: 143, Heft: 14 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4931643 |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1063/1.4931643 Verlag, Volltext: http://aip.scitation.org/doi/full/10.1063/1.4931643 
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| Verfasserangaben: | 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 |
| Zusammenfassung: | 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. |
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| Beschreibung: | Gesehen am 11.12.2017 |
| Beschreibung: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4931643 |