RUS  ENG
Full version
JOURNALS // Mathematical Physics and Computer Simulation // Archive

Mathematical Physics and Computer Simulation, 2022 Volume 25, Issue 2, Pages 49–59 (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.

UDC: 543-51,544-971.62,54-128.2
BBK: 22.365

Received: 02.10.2021

DOI: 10.15688/mpcm.jvolsu.2022.2.5



© Steklov Math. Inst. of RAS, 2024