Research output: Contribution to journal › Article › peer-review
Photoelectron spectroscopy of irontricarbonyl complexes of vinylnaphthalenes : Quantum-chemical calculations by the density functional method. / Krauklis, I. V.; Chizhov, Yu V.
In: Optics and Spectroscopy (English translation of Optika i Spektroskopiya), Vol. 98, No. 3, 01.03.2005, p. 341-348.Research output: Contribution to journal › Article › peer-review
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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