Chemistry with Relativity: Einflüsse relativistischer Effekte auf die Chemie schwerer Elemente

相对论化学：相对论效应对重元素化学的影响

• 批准号: 5445587
• 负责人: Professorin Dr. Anja-Verena Mudring
• 金额: --
• 依托单位: Department of Materials and Environmental Chemistry
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2004
• 资助国家: 德国
• 起止时间: 2003-12-31 至 2012-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/5445587?language=en
• 关键词: Chemistry; Relativity; Einfl; sse; relativistischer

In the past years the foundations for a thorough theoretical treatment of relativistic effects in chemistry have been laid. In contrast, the experimental work lacks well behind the developments in theoretical chemistry, and except for gold no systematic studies are available for other 5 and 6 row elements. In order to close this gap the experimental studies need to be extended in a systematic way onto other heavy elements than gold. To fully evaluate the impact of relativity in chemistry, experiment and theory shall be combined in this research proposal in a unique way. This, finally, should lead to a more general understanding how relativity affects chemistry. "Chemistry with relativity" means to investigate to what extent valence orbital energies shift, how this affects the ability of elements to form compounds, influences the compound properties and how general trends, tendencies and thumb rules in chemistry get violated. Problems to be investigated include d-s-p-orbital energy separation (thallium), p-level splitting (bismuth) and metal-metal interactions in complexes and extended structures (transition and main group metals). New materials are studied with respect to their chemical and physical properties. Theoretical studies will be carried out to interpret these properties and investigate the influence of relativity.

在过去的几年里，化学中相对论效应的彻底理论处理已经奠定了基础。相比之下，实验工作远远落后于理论化学的发展，除了金之外，其他5和6行元素没有系统的研究。为了缩小这一差距，需要以系统的方式将实验研究扩展到金以外的其他重元素。为了充分评价相对论在化学中的作用，本研究方案将实验与理论相结合，以独特的方式进行。最后，这应该会导致对相对论如何影响化学的更普遍的理解。“相对论化学”是指研究原子价轨道能量移动的程度，这如何影响元素形成化合物的能力，影响化合物的性质，以及化学中的一般趋势，趋势和经验法则如何被违反。待研究的问题包括d-s-p轨道能量分离（铊）、p能级分裂（铋）以及络合物和扩展结构中的金属-金属相互作用（过渡金属和主族金属）。研究新材料的化学和物理性质。将进行理论研究来解释这些性质，并调查相对论的影响。