Relativistic Four-Component Quantum Chemical Studies on Actinide Dimers

• Applicant: Professor Dr. Timo Fleig
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2006 to 2011
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 30861790

The project concerns the quantum-chemical study of selected actinide dimer molecules, U2, Pu2, and Am2, with the aim of gaining a profound understanding of the molecular bonding and the electronic structure of basic ¿units¿ of actinide chemistry. To achieve this, special relativity and electron correlation must be treated with rigor and on the same footing. We apply large-scale relativistic four-component multi-configuration self-consistent-field and multi-reference configuration interaction methods which fulfill these requirements and have been developed particularly for the detailed study of small heavy-element molecules. The information to be obtained covers the characterization of ground and excited electronic states and accurate spectroscopic properties such as equilibrium bond lengths, dissociation and excitation energies. Going beyond the applied studies, we will further improve the methods by implementing parallelism and linear symmetry as well as electronic transition moments for direct cooperation with ongoing experimental investigations on actinide dimers.

• DFG Programme: Research Grants