DENSITY FUNCTIONAL QUANTUM CHEMICAL CALCULATION OF THE X-RAY FLUORESCENCE SPECTRA OF DIMERIC MANGANESE CARBONYL Mn2(CO)10
V. G. Vlasenko, A. T. Shuvaev, I. A. Zarubin
Keywords: X-ray fluorescence spectroscopy, density functional theory, manganese decacarbonyl
Pages: 272-279
Abstract
Based on the density functional quantum chemical calculations, the electronic structure of binuclear manganese decacarbonyl Mn2(CO)10 is analyzed. The calculation results are used to interpret the CKα, OKα, MnLα, and X-ray fluorescence spectra of Mn2(CO)10. The theoretical fluorescence spectra constructed using these calculations are in good agreement with the experiment
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