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

项目涉及新发展的相对论性电子结构方法在锕系光谱和超冷分子领域的应用，并针对上述应用领域的需求，进一步发展普遍适用的相对论性量子化学方法。在锕系光谱方面，将采用严格的方法研究具有代表性的分子模型系统，以期对锕系-锕系键（包括自旋轨道相互作用）有深刻的理解。将对作为重要基本单位的锕系氧化物和氢化物进行类似的研究，例如在铀的氢化和核爆炸中。以同样的方法，对(RbBa)+或RbYb等体系及相关小重元素分子的超冷分子实验进行理论补充。所获得的高精度短程电子势和散射截面有望为在量子水平上控制化学的努力提供有价值的指导。

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.