Theoretical study of electronic structure and ionization spectrum of γ-pyrone

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Resumo

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.

Sobre autores

A. Trofimov

A.E. Favorsky Irkutsk Institute of Chemistry, Syberian Branch of the Russian Academy of Sciences;Irkutsk State University

Email: abtrof@mail.ru

E. Iakimova

Irkutsk State University

E. Gromov

Irkutsk State University;Max-Planck Institute for Medical Research

A. Skitnevskaya

Irkutsk State University

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