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Content archived on 2024-04-19

Interpretation and simulation of core spectroscopy

Objective


Work is proceeding towards the formulation of a general multiple scattering theory in the non muffin tin approximation for extracting structural and electronic information from X-ray absorption spectra. A fast and accurate computer code for the calculation of the related generalized multiple scattering matrix will be written. After its development, it could be included into self-consistent field molecular structure program, into code calculating magnetic circular dichroism spectra. It has been clearly shown in molecular hydrogen chloride that both non muffin tin treatment and self consistent field densities are necessary in ab initio calculations of X-ray absorption near edge spectroscopy (XANES).

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Coordinator

CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE
EU contribution
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Address
Centre Universitaire Paris Sud - Batiment 209 D
91898 ORSAY
France

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Participants (6)