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).

Programme(s)

• FP3-HCM - Specific research and technological development programme (EEC) in the field of human capital and mobility, 1990-1994

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