Theoretical study of electronic structure and ionization spectrum of γ-pyrone
- Authors: Trofimov A.B1,2, Iakimova E.K2, Gromov E.V2,3, Skitnevskaya A.D2
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Affiliations:
- A.E. Favorsky Irkutsk Institute of Chemistry, Syberian Branch of the Russian Academy of Sciences
- Irkutsk State University
- Max-Planck Institute for Medical Research
- Issue: Vol 59, No 10 (2023)
- Pages: 1363-1374
- Section: Articles
- URL: https://journals.rcsi.science/0514-7492/article/view/247243
- DOI: https://doi.org/10.31857/S0514749223100075
- EDN: https://elibrary.ru/ORQVUD
- ID: 247243
Cite item
Abstract
The electronic structure and ionization spectrum of γ-pyrone (4 H -pyran-4-one) were studied using the third-order algebraic-diagrammatic construction method for a one-particle Green’s function [IP-ADC(3)] and a number of other high-level quantum chemical methods. The results of the calculations are used to interpret the recently obtained photoelectron spectra. A number of new assignments are proposed concerning the nature of the photoelectron maxima of γ-pyrone above 12 eV, where, according to our calculations, there is a significant violation of the single-electron ionization picture due to electron correlation effects. The results obtained significantly change the interpretation of the spectrum available in the literature.
About the authors
A. B Trofimov
A.E. Favorsky Irkutsk Institute of Chemistry, Syberian Branch of the Russian Academy of Sciences;Irkutsk State University
Email: abtrof@mail.ru
E. K Iakimova
Irkutsk State University
E. V Gromov
Irkutsk State University;Max-Planck Institute for Medical Research
A. D Skitnevskaya
Irkutsk State University
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