JRP 07-07
Partners
ContactChristophe Den AuwerCEA, Marcoule, DEN/DRCP/SCPS, 30207 Bagnols sur Cèze, France  
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ACTINET Workshop on Actinide Speciation using XAFS: How can we improve coupling theoretical chemistry with X-ray absorption spectroscopy?Status
GoalsThis workshop’s goal is to bring together members of the European theoretical actinide community and X-ray spectroscopists, in order to instigate a concerted effort in combining Xray spectroscopic data with simulation and quantum chemical calculation codes to ultimately effect accurate interpretation/prediction of actinide-ligand bond properties. In principle, X-ray spectroscopies are ideal for investigating the role of atomic orbitals in chemical bonding. However, understanding and interpreting XAS of actinide elements remains a methodological challenge, which prohibits its broader application. Expected resultsThe workshop will focus on two issues: i) quantum chemistry or molecular dynamics methods to generate ad hoc models for EXAFS interpretation; ii) input of electronic structures beyond the independent particle framework from quantum chemical calculations in the quantitative interpretation of XANES spectra. To do this, a concerted effort of both theoretical chemists and physicists and X-ray spectroscopists to discuss and develop new tools and methods and apply these to the simulation of absorption spectra. The partnership of the Theoretical User Lab (ThUL), which will contribute by defining the state-of-the-art computational tools and representative speakers, is of key importance in development of theoretical tools in actinide chemistry. In the future, this combination of spectroscopic data with simulation and calculation codes may be applied to new classes of actinide molecules and allow more accurate interpretation of the actinide - ligand bond properties. Reports
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