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

锕系元素和超冷分子的相对论量子化学；

• 批准号: 66372725
• 负责人: Professorin Dr. Christel M. Marian, since 11/2008
• 金额: --
• 依托单位: Institut für Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2008
• 资助国家: 德国
• 起止时间: 2007-12-31 至 2009-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/66372725?language=en
• 关键词: Relativistische; Quantenchemie; Aktiniden; und; ultrakalten

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.

这些项目涉及将新开发的相对论电子结构方法应用于锕系元素光谱学和超冷分子领域的问题，并进一步发展普遍适用的相对论量子化学方法，特别是考虑到上述应用领域的需求。关于锕系元素光谱学，将采用严格的方法研究代表性的分子模型系统，目的是深入了解包括自旋轨道相互作用在内的锕系元素-锕系元素键。将对重要的基本单元锕系元素氧化物和锕系元素进行类似的研究，例如，铀爆炸和核爆炸。用同样的方法，超冷分子实验系统，如（RbBa）+或RbYb和相关的小重元素分子将在理论上得到补充。所获得的高精度的短程电子势和散射截面预计将提供有价值的指导，在量子水平上的可控化学的努力。