XPS study of the electronic structure of the diamagnetic p-nitroaniline molecule and the 4,4,5,5-tetramethyl-2-phenyl-4,5-dihydro-1H-imidasol-3-oxide-1-oxyl nitroxide radical
- Авторы: Fedorenko A.D.1, Mazalov L.N.1, Kalinkin A.V.2
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Учреждения:
- Nikolaev Institute of Inorganic Chemistry, Siberian Branch
- Boreskov Institute of Catalysis, Siberian Branch
- Выпуск: Том 57, № 8 (2016)
- Страницы: 1655-1659
- Раздел: Brief Communications
- URL: https://journals.rcsi.science/0022-4766/article/view/160486
- DOI: https://doi.org/10.1134/S0022476616080217
- ID: 160486
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Аннотация
Interpretation of X-ray photoelectron spectra (XPS) for p-nitroaniline and the nitroxide radical was carried out by the time-dependent density functional theory (TD-DFT) method using the (Z+1)N–1 approximation. Consideration of satellite transitions in the interpretation of the XPS spectra leads to good agreement with experiment. The shape of the X-ray photoelectron spectra of the radicals mainly depends on the relaxation processes caused by the X-ray hole screening effect and leading to the formation of satellite lines. The structure of the satellites in the XPS spectra depends on the spin state of the system and intermolecular interaction.
Об авторах
A. Fedorenko
Nikolaev Institute of Inorganic Chemistry, Siberian Branch
Автор, ответственный за переписку.
Email: fedorenko@niic.nsc.ru
Россия, Novosibirsk
L. Mazalov
Nikolaev Institute of Inorganic Chemistry, Siberian Branch
Email: fedorenko@niic.nsc.ru
Россия, Novosibirsk
A. Kalinkin
Boreskov Institute of Catalysis, Siberian Branch
Email: fedorenko@niic.nsc.ru
Россия, Novosibirsk
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