Bound and Continuum Properties of Lanthanide and Actinide Atoms

轻离化中到高Z原子的理论研究很少，因为它们需要同时包含相对论和关联。对于后者，开放d和/或f亚壳层电子的存在使得获得准确的计算结果相当具有挑战性。这些物种占周期表的一半以上，在催化、先进光源、原子钟、核废料、半导体缺陷、稀土磁体、高温超导体、氢能储存、等离子体聚变装置、天体物理学等方面具有重要的技术意义。我们对原子基组（单电子和N电子）的了解可以卓有成效地转移到固体和分子的研究中。负离子对理论家和实验者都是特别具有挑战性的。如果没有相关性，大多数系统都是未结合的，并且添加电子会显著地干扰系统，需要仔细处理至少外部电子（价和浅核）。当前项目完成了相对论组态相互作用方法的扩展，以连续性质的阴离子，如共振（能量和宽度）和光电离截面。第二个重点是扩展现有的束缚态方法，以减少处理中排镧系和锕系元素的难度。

Lightly ionized medium to high-Z atoms have been little studied theoretically, becausethey require the simultaneous inclusion of relativity and correlation. For the latter, thepresence of open d and/or f subshell electrons makes obtaining accurate computationalresults quite challenging. These species, which constitute over half the periodic table,are technologically important in catalysis, advanced lighting sources, atomic clocks,nuclear waste, semi-conductor defects, rare-earth magnets, high temperaturesuperconductors, hydrogen energy storage, plasma fusion devices, astrophysics, etc.For localized properties, at least, what we learn about atomic basis sets (one- andN-electron) can be fruitfully transferred to solid and molecular studies. The negative ionsare particularly challenging to both the theorist and experimenter. Without correlation,most systems are unbound, and adding an electron significantly disturbs the system,requiring careful treatment of at least the outer electrons (valence and shallow core).The current project completes the extension of the Relativistic Configuration InteractionMethodology to continuum properties of anions, such as resonances (energies andwidths) and photoionization cross sections. The second focus in this proposal is toextend existing bound state methodology, so that the difficulties in treating middle rowlanthanides and actinides will be reduced.