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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).

Funding Scheme

CSC - Cost-sharing contracts

Coordinator

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

Participants (6)

Centre National de la Recherche Scientifique (CNRS)
France
Address
Parc De Saurupt
54042 Nancy
Istituto Nazionale di Fisica Nucleare
Italy
Address
Via Enrico Fermi 40
00044 Frascati Roma
UNIVERSIDAD DE ZARAGOZA
Spain
Address
Pedro Cerbuna 12
50009 Zaragoza
UNIVERSITE PIERRE ET MARIE CURIE - PARIS VI
France
Address
Place Jussieu, 4
75252 Paris
UNIVERSITY OF WARWICK
United Kingdom
Address
Gibbet Hill Road
Coventry
Université de Lyon I (Université Claude Bernard)
France
Address
43 Boulevard Du 11 Novembre 1918
69622 Villeurbanne