Theoretical design of actinide chelating compounds by means of relativistic model potential methods

进行了理解水合锕系元素/镧系元素结构的理论研究。大多数锕系元素具有放射性。此外，这些重元素的电子结构不仅受电子-电子相互作用（电子关联）的影响，而且还受相对论效应的影响，这种相对论效应源于很强的核-电子吸引势。以前，由于计算成本非常高，很难进行同时考虑电子关联和相对论效应的理论电子结构计算。本研究利用相对论模型核心势解决了这一问题。

Theoretical studies to understand structures of hydratedactinides/lanthanides were performed. Most of actinides are radioactive. Besides, theelectronic structures of these heavy elements are governed by not only electron-electroninteraction (electronic correlation) but also relativistic effects that originate fromvery strong nuclear-electron attraction potential. Previously, it has been difficultto perform theoretical electronic structure calculations that take into account bothelectronic correlation and relativistic effects because of very heavy calculation costs. In this study, using relativistic Model Core Potential, we solved the problem.