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 . 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 and 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.
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7 August 2021
Research Article|
August 02 2021
CAP/EA-ADC method for metastable anions: Computational aspects and application to π* resonances of norbornadiene and 1,4-cyclohexadiene
Adrian L. Dempwolff
;
Adrian L. Dempwolff
a)
1
Interdisciplinary Center for Scientific Computing, Heidelberg University
, Im Neuenheimer Feld 205, D-69120 Heidelberg, Germany
a)Author to whom correspondence should be addressed: [email protected]
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Alexandra M. Belogolova
;
Alexandra M. Belogolova
2
Laboratory of Quantum Chemistry, Irkutsk State University
, Karl Marx Street 1, 664003 Irkutsk, Russia
3
A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences
, 1 Favorsky Street, 664033 Irkutsk, Russia
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Thomas Sommerfeld
;
Thomas Sommerfeld
b)
4
Department of Chemistry and Physics, Southeast Louisiana University
, SLU 10878, Hammond, Louisiana 70402, USA
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Alexander B. Trofimov
;
Alexander B. Trofimov
c)
2
Laboratory of Quantum Chemistry, Irkutsk State University
, Karl Marx Street 1, 664003 Irkutsk, Russia
3
A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences
, 1 Favorsky Street, 664033 Irkutsk, Russia
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Andreas Dreuw
Andreas Dreuw
d)
1
Interdisciplinary Center for Scientific Computing, Heidelberg University
, Im Neuenheimer Feld 205, D-69120 Heidelberg, Germany
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a)Author to whom correspondence should be addressed: [email protected]
b)
Electronic mail: [email protected]
c)
Electronic addresses: [email protected] and [email protected]
d)
Electronic mail: [email protected]
J. Chem. Phys. 155, 054103 (2021)
Article history
Received:
May 24 2021
Accepted:
July 11 2021
Citation
Adrian L. Dempwolff, Alexandra M. Belogolova, Thomas Sommerfeld, Alexander B. Trofimov, Andreas Dreuw; CAP/EA-ADC method for metastable anions: Computational aspects and application to π* resonances of norbornadiene and 1,4-cyclohexadiene. J. Chem. Phys. 7 August 2021; 155 (5): 054103. https://doi.org/10.1063/5.0057737
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