Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Splitting of the 1s-1 3p resonance in sulfur K XANES by surroundings in compounds with sulfurcarbon double bond. / Hallmeier, K. H.; Pavlychev, A. A.; Szargan, R.; Beyer, L.; Hennig, C.; Thiel, F.
в: Chemical Physics, Том 178, № 1-3, 15.12.1993, стр. 349-356.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Splitting of the 1s-1 3p resonance in sulfur K XANES by surroundings in compounds with sulfurcarbon double bond
AU - Hallmeier, K. H.
AU - Pavlychev, A. A.
AU - Szargan, R.
AU - Beyer, L.
AU - Hennig, C.
AU - Thiel, F.
PY - 1993/12/15
Y1 - 1993/12/15
N2 - Results of the experimental and theoretical investigation of X-ray absorption S K near-edge structure in complex compounds containing a sulfurcarbon double bond mostly in the thioureato group are presented. In the framework of a quasi-atomic model the splitting of the 1s-13p resonance of the sulfur atom has been found to dominate the S K XANES. The splitting of this resonance into three (one π* and two σ*) components allows to explain the main features in the spectral density of oscillator strengths of transitions from the S K-shell. To describe the splitting both the resonance effects inside the SCN2 group and the influence of atoms located in opposition to the sulfur atom have to be taken into account. Applying the quasi-atomic approximation the variation of the partial charge on the sulfur atom in the compounds is analyzed.
AB - Results of the experimental and theoretical investigation of X-ray absorption S K near-edge structure in complex compounds containing a sulfurcarbon double bond mostly in the thioureato group are presented. In the framework of a quasi-atomic model the splitting of the 1s-13p resonance of the sulfur atom has been found to dominate the S K XANES. The splitting of this resonance into three (one π* and two σ*) components allows to explain the main features in the spectral density of oscillator strengths of transitions from the S K-shell. To describe the splitting both the resonance effects inside the SCN2 group and the influence of atoms located in opposition to the sulfur atom have to be taken into account. Applying the quasi-atomic approximation the variation of the partial charge on the sulfur atom in the compounds is analyzed.
UR - http://www.scopus.com/inward/record.url?scp=21344479342&partnerID=8YFLogxK
U2 - 10.1016/0301-0104(93)85073-H
DO - 10.1016/0301-0104(93)85073-H
M3 - Article
AN - SCOPUS:21344479342
VL - 178
SP - 349
EP - 356
JO - Chemical Physics
JF - Chemical Physics
SN - 0301-0104
IS - 1-3
ER -
ID: 43210941