Max Planck Institute for Chemical Physics of Solids, Nöthnitzer Strasse 40, 01187, Dresden, Germany.
J Comput Chem. 2014 Mar 15;35(7):565-85. doi: 10.1002/jcc.23524. Epub 2014 Jan 17.
For the fully relativistic 4-component many-electron wavefunction six flavors of electron localizability indicators (ELI) have been proposed. Their counterparts, suitable for the application to the 2-component wavefunctions, have been also derived. Six proposed indicators have been tested on Ar and Rn atoms and one of them, the ELI-D for spatially antisymmetrized electron pairs, has been found to reveal atomic shell structures at quantitative level. Shell structures of all the atoms of periods 4-7 of the periodic table have been obtained using this indicator and compared with these obtained from the nonrelativistic limit calculations as well as from scalar-relativistic (zero-order regular approximation) calculations.
针对完全相对论的 4 分量多电子波函数，已经提出了 6 种电子局域化指标 (ELI)。同时，还推导出了适用于 2 分量波函数的对应指标。在 Ar 和 Rn 原子上测试了这 6 个提出的指标，其中一个，即对空间反称化电子对的 ELI-D，被发现能够以定量水平揭示原子壳层结构。使用此指标获得了周期表第 4-7 周期中所有原子的壳层结构，并将其与从非相对论极限计算以及从标量相对论（零阶正则逼近）计算中获得的结果进行了比较。
