DENSITY FUNCTIONAL QUANTUM CHEMICAL CALCULATION OF THE X-RAY FLUORESCENCE SPECTRA OF DIMERIC MANGANESE CARBONYL Mn-2(CO)(10)

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.