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Title of Journal: J Struct Chem

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Abbravation: Journal of Structural Chemistry

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Springer US

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Inverse problem in XANES theory

Authors: Yu. F. Migal,

Publish Date: 2009/03/15
Volume: 49, Issue:1, Pages: 92-101
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The latest results obtained by a method based on the formalism of the poles of the S matrix are reported. The maxima of one-electron origin in the soft X-ray absorption spectra are assigned the coordinates of the S-matrix poles in a complex plane of energies for a model imitating a real system. The oscillator strengths and the heights of maxima are now additionally taken into account as the initial data along with the energies and widths of maxima. The role of the Watson sphere, which should be introduced in the muffintin models for molecules, is examined. The formalism for the combined inclusion of XANES and EXAFS was developed. This elaboration of the method allows an increased accuracy of inverse problem solving in the theory of X-ray absorption spectra compared to methods developed earlier.



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