JRP 01-12

Partners

SU

KTH

FZK

Contact

Prof. U. Wahlgren
University of Stockholm - Quantum Chemistry Group S-10691 Stockholm Sweden
E-mail e-mail

Quantum chemical studies of actinides in solution

Status

 
Terminated - Planned from July 2004 till February 2006

Goals

This joint research project combines the use of theoretical and experimental tools to investigate the key issues of: coordination in solution, ligand-exchange, redox-reactions, photophysics and photochemistry.

From computational point of view, the problems to be studied are close to the limits of the present available quantum-chemical software. Parallel to applications of this software, the project also aims for a critical evaluation of new approximation schemes, which are presently developed by other groups or by the participants of the project.

Expected results

The results of this joint research project contribute to the fundamental knowledge of actinide ions, by understanding:

  • the nature of the binding between actinide ions and various ligands;
  • reactivity in the ground and excited state.

Although no immediate industrial impact is expected, the data will serve as a guidance for future experiments. Furthermore, data for heavier actinides (e.g. Pu and Am), which may be difficult to obtain experimentally, will be generated.

Reports