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Photoelectron spectroscopy of irontricarbonyl complexes of vinylnaphthalenes : Quantum-chemical calculations by the density functional method. / Krauklis, I. V.; Chizhov, Yu V.

в: Optics and Spectroscopy (English translation of Optika i Spektroskopiya), Том 98, № 3, 01.03.2005, стр. 341-348.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Krauklis, IV & Chizhov, YV 2005, 'Photoelectron spectroscopy of irontricarbonyl complexes of vinylnaphthalenes: Quantum-chemical calculations by the density functional method', Optics and Spectroscopy (English translation of Optika i Spektroskopiya), Том. 98, № 3, стр. 341-348. https://doi.org/10.1134/1.1890510

APA

Krauklis, I. V., & Chizhov, Y. V. (2005). Photoelectron spectroscopy of irontricarbonyl complexes of vinylnaphthalenes: Quantum-chemical calculations by the density functional method. Optics and Spectroscopy (English translation of Optika i Spektroskopiya), 98(3), 341-348. https://doi.org/10.1134/1.1890510

Vancouver

Krauklis IV, Chizhov YV. Photoelectron spectroscopy of irontricarbonyl complexes of vinylnaphthalenes: Quantum-chemical calculations by the density functional method. Optics and Spectroscopy (English translation of Optika i Spektroskopiya). 2005 Март 1;98(3):341-348. https://doi.org/10.1134/1.1890510

Author

Krauklis, I. V. ; Chizhov, Yu V. / Photoelectron spectroscopy of irontricarbonyl complexes of vinylnaphthalenes : Quantum-chemical calculations by the density functional method. в: Optics and Spectroscopy (English translation of Optika i Spektroskopiya). 2005 ; Том 98, № 3. стр. 341-348.

BibTeX

@article{ab771ace46d04d22a9f6b2d1038ec0b3,
title = "Photoelectron spectroscopy of irontricarbonyl complexes of vinylnaphthalenes: Quantum-chemical calculations by the density functional method",
abstract = "The HeI photoelectron spectra of the complexes n4-l- vinylnaphthalene-Fe(CO)3 and n4-2-vinyl-naphthalene-Fe(CO) 3 and the free organic ligands 1-vinylnaphthalene and 2-vinylnaphthalene are measured. The spectra are interpreted on the basis of quantum-chemical calculations by the density functional method in the SVWN/6-31G(d) local density approximation and with the B3LYP/6-31G(d) hybrid exchange-correlation functional. The Kohn-Sham orbital energies with calibration corrections are shown to reproduce well the vertical ionization potentials of both the irontricarbonyl π complexes under study and their ligands. The relative ionization cross sections σi of the valence orbitals of the complexes are calculated in terms of the Gelius model. These quantities prove to agree perfectly with the relative ionization cross sections σiexp determined experimentally from direct estimation of the band areas of the photoelectron spectra.",
author = "Krauklis, {I. V.} and Chizhov, {Yu V.}",
year = "2005",
month = mar,
day = "1",
doi = "10.1134/1.1890510",
language = "English",
volume = "98",
pages = "341--348",
journal = "OPTICS AND SPECTROSCOPY",
issn = "0030-400X",
publisher = "Pleiades Publishing",
number = "3",

}

RIS

TY - JOUR

T1 - Photoelectron spectroscopy of irontricarbonyl complexes of vinylnaphthalenes

T2 - Quantum-chemical calculations by the density functional method

AU - Krauklis, I. V.

AU - Chizhov, Yu V.

PY - 2005/3/1

Y1 - 2005/3/1

N2 - The HeI photoelectron spectra of the complexes n4-l- vinylnaphthalene-Fe(CO)3 and n4-2-vinyl-naphthalene-Fe(CO) 3 and the free organic ligands 1-vinylnaphthalene and 2-vinylnaphthalene are measured. The spectra are interpreted on the basis of quantum-chemical calculations by the density functional method in the SVWN/6-31G(d) local density approximation and with the B3LYP/6-31G(d) hybrid exchange-correlation functional. The Kohn-Sham orbital energies with calibration corrections are shown to reproduce well the vertical ionization potentials of both the irontricarbonyl π complexes under study and their ligands. The relative ionization cross sections σi of the valence orbitals of the complexes are calculated in terms of the Gelius model. These quantities prove to agree perfectly with the relative ionization cross sections σiexp determined experimentally from direct estimation of the band areas of the photoelectron spectra.

AB - The HeI photoelectron spectra of the complexes n4-l- vinylnaphthalene-Fe(CO)3 and n4-2-vinyl-naphthalene-Fe(CO) 3 and the free organic ligands 1-vinylnaphthalene and 2-vinylnaphthalene are measured. The spectra are interpreted on the basis of quantum-chemical calculations by the density functional method in the SVWN/6-31G(d) local density approximation and with the B3LYP/6-31G(d) hybrid exchange-correlation functional. The Kohn-Sham orbital energies with calibration corrections are shown to reproduce well the vertical ionization potentials of both the irontricarbonyl π complexes under study and their ligands. The relative ionization cross sections σi of the valence orbitals of the complexes are calculated in terms of the Gelius model. These quantities prove to agree perfectly with the relative ionization cross sections σiexp determined experimentally from direct estimation of the band areas of the photoelectron spectra.

UR - http://www.scopus.com/inward/record.url?scp=19944381519&partnerID=8YFLogxK

U2 - 10.1134/1.1890510

DO - 10.1134/1.1890510

M3 - Article

VL - 98

SP - 341

EP - 348

JO - OPTICS AND SPECTROSCOPY

JF - OPTICS AND SPECTROSCOPY

SN - 0030-400X

IS - 3

ER -

ID: 5024094