Результаты исследований: Научные публикации в периодических изданиях › статья в журнале по материалам конференции › Рецензирование
Photoelectron spectra and electronic structure of acetylacetonate and bromoacetylacetonate of boron difluoride. / Tikhonov, S. A.; Samoilov, I. S.; Krauklis, I. V.; Borisenko, A. V.; Vovna, V. I.
в: Journal of Physics: Conference Series, Том 1172, № 1, 012013, 01.04.2019.Результаты исследований: Научные публикации в периодических изданиях › статья в журнале по материалам конференции › Рецензирование
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TY - JOUR
T1 - Photoelectron spectra and electronic structure of acetylacetonate and bromoacetylacetonate of boron difluoride
AU - Tikhonov, S. A.
AU - Samoilov, I. S.
AU - Krauklis, I. V.
AU - Borisenko, A. V.
AU - Vovna, V. I.
N1 - Publisher Copyright: © Published under licence by IOP Publishing Ltd.
PY - 2019/4/1
Y1 - 2019/4/1
N2 - The electronic structure and ionization processes of acetylacetonate and bromoacetylacetonate of boron difluoride were modeled using the method of outer valence Green's functions (OVGF). It was shown for boron difluoride acetylacetonate that for ionization energies exceeding 12 eV the OVGF method data (energies and a sequence of electronic levels, the electron density localization) differ significantly from the results of DFT calculations. Theoretical values of ionization energies from molecular orbitals with predominant contributions of atomic orbitals F 2p are higher by 1.6-2.2 eV than the corresponding Kohn-Sham energies shifted by the magnitude of the correction to the orbital energy. For all the considered electronic levels of both compounds, close theoretical values of the spectral intensities and good agreement between the results of calculations and the experimental data of the ultraviolet photoelectron spectroscopy method are observed.
AB - The electronic structure and ionization processes of acetylacetonate and bromoacetylacetonate of boron difluoride were modeled using the method of outer valence Green's functions (OVGF). It was shown for boron difluoride acetylacetonate that for ionization energies exceeding 12 eV the OVGF method data (energies and a sequence of electronic levels, the electron density localization) differ significantly from the results of DFT calculations. Theoretical values of ionization energies from molecular orbitals with predominant contributions of atomic orbitals F 2p are higher by 1.6-2.2 eV than the corresponding Kohn-Sham energies shifted by the magnitude of the correction to the orbital energy. For all the considered electronic levels of both compounds, close theoretical values of the spectral intensities and good agreement between the results of calculations and the experimental data of the ultraviolet photoelectron spectroscopy method are observed.
KW - COMPLEXES
UR - http://www.mendeley.com/research/photoelectron-spectra-electronic-structure-acetylacetonate-bromoacetylacetonate-boron-difluoride
UR - https://iopscience.iop.org/article/10.1088/1742-6596/1172/1/012013
UR - http://www.scopus.com/inward/record.url?scp=85064859869&partnerID=8YFLogxK
U2 - 10.1088/1742-6596/1172/1/012013
DO - 10.1088/1742-6596/1172/1/012013
M3 - Conference article
VL - 1172
JO - Journal of Physics: Conference Series
JF - Journal of Physics: Conference Series
SN - 1742-6588
IS - 1
M1 - 012013
T2 - International Conference on Applied Physics, Power and Material Science 2018, ICAPPM 2018
Y2 - 5 December 2018 through 6 December 2018
ER -
ID: 96214400