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). Fields of science natural scienceschemical sciencesinorganic chemistrypost-transition metalsnatural sciencesphysical sciencesopticsspectroscopyabsorption spectroscopy Programme(s) FP3-HCM - Specific research and technological development programme (EEC) in the field of human capital and mobility, 1990-1994 Topic(s) Data not available Call for proposal Data not available Funding Scheme CSC - Cost-sharing contracts Coordinator CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE Address Centre universitaire paris sud - batiment 209 d 91898 Orsay France See on map EU contribution € 0,00 Participants (6) Sort alphabetically Sort by EU Contribution Expand all Collapse all Centre National de la Recherche Scientifique (CNRS) France EU contribution € 0,00 Address Parc de saurupt 54042 Nancy See on map Istituto Nazionale di Fisica Nucleare Italy EU contribution € 0,00 Address Via enrico fermi 40 00044 Frascati roma See on map UNIVERSIDAD DE ZARAGOZA Spain EU contribution € 0,00 Address Pedro cerbuna 12 50009 Zaragoza See on map UNIVERSITE PIERRE ET MARIE CURIE - PARIS VI France EU contribution € 0,00 Address Place jussieu, 4 75252 Paris See on map UNIVERSITY OF WARWICK United Kingdom EU contribution € 0,00 Address Gibbet hill road Coventry See on map Links Website Opens in new window Université de Lyon I (Université Claude Bernard) France EU contribution € 0,00 Address 43 boulevard du 11 novembre 1918 69622 Villeurbanne See on map
