Abstract
A theoretical analysis method using a discrete variational Xα (DV-Xα) molecular orbital (MO) calculation, based on electron transition from an inner orbital to an unoccupied orbital, is introduced to analyze X-ray absorption near-edge structure (XANES) spectra in a lower energy region below the X-ray absorption edge. The computational procedure is described in detail and the evaluation of an obtained result is also explained. Applications of this method are presented for Cu(II) ions in liquid ammonia, macrocyclic Cu(II) complex in aqueous solution, and Al(III) ions in aqueous solution.
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Matsuo, S., Wakita, H. Structural Characterization of Chemical Species in Solution by a Theoretical Analysis of XANES Spectra. Structural Chemistry 14, 69–76 (2003). https://doi.org/10.1023/A:1021669026690
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DOI: https://doi.org/10.1023/A:1021669026690