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Mathematical Physics and Computer Simulation, 2022, Volume 25, Issue 2, Pages 49–59
DOI: https://doi.org/10.15688/mpcm.jvolsu.2022.2.5
(Mi vvgum331)
 

Physics and astronomy

Determination of impurity modes in the spectra of dissociative electron attachmentby benzofuran-3(2H)-one and benzofuran-2(3H)-one molecules

M. M. Tayupov, A. V. Markova, A. M. Safronov, R. V. Galeev

Ufa Federal Research Center RAS
Abstract: The method of negative ion mass spectrometry of resonant attachment of low energy electrons (0–15 eV) was used to identify and determine the type of impurities in the studied samples of benzofuran-3(2H)-one and benzofuran-2(3H)-one. An analysis of the decay channels of molecular negative ions (NIs) into stable fragments using the results of quantum-chemical calculations in the approximation of the density functional theory made it possible to determine the most probable structures of impurity molecules, as well as fragment ions ([M – H]$^-$, [M – 2H]$^-$, [M – CO]$^-)$.
Keywords: negative ion mass spectrometry, resonant electron capture, quantum chemical calculations, isomers, impurity modes.
Funding agency Grant number
Ministry of Science and Higher Education of the Russian Federation НОЦ-ГМУ-2021
Received: 02.10.2021
Document Type: Article
UDC: 543-51,544-971.62,54-128.2
BBC: 22.365
Language: Russian
Citation: M. M. Tayupov, A. V. Markova, A. M. Safronov, R. V. Galeev, “Determination of impurity modes in the spectra of dissociative electron attachmentby benzofuran-3(2H)-one and benzofuran-2(3H)-one molecules”, Mathematical Physics and Computer Simulation, 25:2 (2022), 49–59
Citation in format AMSBIB
\Bibitem{TayMarSaf22}
\by M.~M.~Tayupov, A.~V.~Markova, A.~M.~Safronov, R.~V.~Galeev
\paper Determination of impurity modes in the spectra of dissociative electron attachmentby benzofuran-3(2H)-one and benzofuran-2(3H)-one molecules
\jour Mathematical Physics and Computer Simulation
\yr 2022
\vol 25
\issue 2
\pages 49--59
\mathnet{http://mi.mathnet.ru/vvgum331}
\crossref{https://doi.org/10.15688/mpcm.jvolsu.2022.2.5}
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