JRP CALL information
Supported By

European Commission

June 23-24, 2010, Avignon, France
Coupling XAS and theoretical chemistry for heavy atoms

CEA has a large range of laboratories and equipment allowing experiments on actinides, ranging from high precision tools for chemical, physical, and structural analysis, to heavy equipments to allow handling of high activity materials.

Several spectroscopic tools are well adapted to heavy metals investigations such as infra red spectroscopy and spectrophotometry. X-ray absorption spectroscopy (XAS) is also an ideal structural and electronic probe of the cation coordination sphere; one of the reasons being that it is virtually independent of the physical state of the sample under study. Both the high and low energy XAS regions (EXAFS and XANES, respectively) yield structural information on the actinide coordination polyhedron. However, due to short core-hole lifetimes, leading to deleterious broadening of the near edge signal, the extractable molecular and electronic structure information from the XANES regime is still limited.

In the last decade, the progressive introduction of theoretical calculations in the analysis of EXAFS spectra has been very efficient for the improvement of the structural characterization of various heavy metals compounds. Furthermore, recent advances have shown that systematic, combined theoretical and experimental efforts to improve or introduce sophisticated ab initio calculations of core à localized final state transitions are needed in order to make quantitatively correct molecular and electronic information accessible from XANES studies.

This workshop’s major goal is to bring together members of the theoretical community with X-ray spectroscopists, in order to develop the efforts in combining X-ray spectroscopic data with simulation and quantum chemical calculation codes and to ultimately effect accurate interpretation/prediction of heavy metals bond properties.

The program of the workshop will reflect the variety of interests from this community.


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