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Chemical State Analysis by Soft X-ray Emission Spectra with Molecular-Orbital Calculations

Published online by Cambridge University Press:  06 March 2019

Jun Kawai
Jun Kawai*
Affiliation:
RIKEN (The Institute of Physical and Chemical Research) Wako, Saitama 351-01, Japan
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Extract

This paper deals with soft X-ray spectra of compounds which have one or more spectator hole(s) in the valence orbitals. The aim is to give a simple picture of the complicated chemical effects and to describe implications of the chemical effects to know the chemical state from the complicated spectra of materials. The first example of the system which has a spectator hole in the valence orbital is the intensity modifications of the shake-off satellites (KM-→LM) in chlorine Kα spectra. The second example of the system which has spectator holes in the valence orbitals is the multiplet structure of Lα spectra of the transition-metal compounds. It is described that the chemical effects of these two systems are clearly interpreted by the avoided crossing [1] of the molecular orbitals, one of which has a localized hole. We also describe the systems which have no spectator holes. The interpretation of the X-ray spectra of these systems are easy by a molecular-orbital calculation at the ground state.

Type
III. Long-Wavelength X-Ray Spectrometry
Information
Advances in X-Ray Analysis , Volume 34: Thirty-Ninth Annual Conference on Applications of X-ray Analysis, July 30 - August 3, 1990 , 1990 , pp. 91 - 103
Copyright
Copyright © International Centre for Diffraction Data 1990

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