Photoelectron spectra and electronic structure of acetylacetonate and bromoacetylacetonate of boron difluoride

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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

BibTeX

@article{e349355f6e994f798b72f01efc968893,

title = "Photoelectron spectra and electronic structure of acetylacetonate and bromoacetylacetonate of boron difluoride",

abstract = "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.",

keywords = "COMPLEXES",

author = "Tikhonov, {S. A.} and Samoilov, {I. S.} and Krauklis, {I. V.} and Borisenko, {A. V.} and Vovna, {V. I.}",

note = "Publisher Copyright: {\textcopyright} Published under licence by IOP Publishing Ltd.; International Conference on Applied Physics, Power and Material Science 2018, ICAPPM 2018 ; Conference date: 05-12-2018 Through 06-12-2018",

year = "2019",

month = apr,

day = "1",

doi = "10.1088/1742-6596/1172/1/012013",

language = "English",

volume = "1172",

journal = "Journal of Physics: Conference Series",

issn = "1742-6588",

publisher = "IOP Publishing Ltd.",

number = "1",

}

RIS

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