Опубликована статья: Dempwolff A.L., Belogolova A.M., Sommerfeld T., Trofimov A.B., Dreuw A. CAP/EA-ADC method for metastable anions: computational aspects and application to π* resonances of norbornadiene and 1,4-cyclohexadiene // Journal of Chemical Physics. – 2021. – V. 155. – Iss. 5. – P. 054103 (1-13). IF 3,488. Q1 (Q2) 04.08.2021. DOI: 10.1063/5.0057737

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−2N2−. 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.

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