CAP/EA-ADC method for metastable anions: computational aspects and application to π* resonances of norbornadiene and 1,4-cyclohexadiene
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. Theoretica...
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| Main Authors: | , , , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
2 August 2021
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| In: |
The journal of chemical physics
Year: 2021, Volume: 155, Issue: 5, Pages: 1-13 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0057737 |
| Online Access: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/5.0057737 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/5.0057737 
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| Author Notes: | Adrian L. Dempwolff, Alexandra M. Belogolova, Thomas Sommerfeld, Alexander B. Trofimov and Andreas Dreuw |
| Summary: | 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 - ∗ - + - π+* - and - 𝜋 - ∗ - − - 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. |
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| Item Description: | Gesehen am 04.10.2021 |
| Physical Description: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0057737 |