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Spin selective x‐ray absorption spectroscopy: Demonstration using high resolution Fe Kβ fluorescence
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15.The ligand field atomic multiplet calculations used to simulate the emission spectra for Fe(III) used a initial state and final states. Hartree-Fock calculations were used to evaluate the and coulomb integrals ( ), which were reduced to 80% of their calculated atomic values, while the exchange integrals and which determine the main peak and satellite splitting, were reduced to 55%. To describe the local symmetry a ligand field splitting was included. The spectra were convoluted with Lorentzians of 1.5 or 3 eV FWHM (for and regions, respectively) and with a Gaussian of to describe the lifetime and instrumental broadening, respectively.
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