Relativistische Quantenchemie in Aktiniden- und ultrakalten Molekülen; neue relativistische Elektronenkorrelationsmethoden

• Applicant: Professorin Dr. Christel M. Marian, since 11/2008
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2008 to 2010
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 66372725

The projects concern the application of newly-developed relativistic electronic structure methods to problems in actinide spectroscopy and the field of ultracold molecules, and to further the development of generally applicable relativistic quantum-chemical methodology specifically in view of the demands in the mentioned applied fields. Regarding actinide spectroscopy, representative molecular model systems will be investigated with rigorous approaches, with the aim of gaining a profound understanding of the actinide-actinide bond including spin-orbit interaction. Similar studies will be carried out on actinide oxides and hydrides which are basic units of importance, e.g., in uranium hydriding and nuclear explosions. With the same methodology, ultracold molecular experiments on systems such as (RbBa)+ or RbYb and related small heavyelement molecules will be complemented theoretically. The obtained high-accuracy short-range electronic potentials and scattering cross sections are expected to provide valuable guidance in the striving for a controlled chemistry at the quantum level.

• DFG Programme: Research Grants
• Major Instrumentation: Linux-Rechencluster
• Instrumentation Group: 7070 Arbeitsplatzrechner, Personalcomputer
• Ehemaliger Antragsteller: Professor Dr. Timo Fleig, until 11/2008