期刊
JOURNAL OF STRUCTURAL CHEMISTRY
卷 51, 期 2, 页码 258-265出版社
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1007/s10947-010-0040-0
关键词
X-ray fluorescence spectroscopy; density functional theory; manganese decacarbonyl
Based on the density functional quantum chemical calculations, the electronic structure of binuclear manganese decacarbonyl Mn-2(CO)(10) is analyzed. The calculation results are used to interpret the CK alpha, OK alpha, MnL alpha, and MnK beta 5 X-ray fluorescence spectra of Mn-2(CO)(10). The theoretical fluorescence spectra constructed using these calculations are in good agreement with the experiment.
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