This study reports the spin–orbit effects on the aromaticity of the N5− , P5− , As5− , Sb5− , Bi5− , and Mc5− anionic clusters via the magnetically induced current‐density method. All‐electron density functional theory (DFT) calculations were carried out using the four‐component Dirac‐Coulomb (DC) hamiltonian, including scalar and spin–orbit relativistic effects. The magnetic index of aromaticity was calculated by numerical integration over the current flow between two atoms in the pentagonal ring. These values were compared to the spin‐free values (spin–orbit coupling switched off), in order to assess the spin–orbit effect on aromaticity. It was found that in the heavy anions, Bi5− and Mc5− , there is a significant influence of the spin–orbit coupling. © 2018 Wiley Periodicals, Inc.

中文翻译：

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自旋轨道对 M5− (M = N,P,As,Sb,Bi,Mc) 簇中磁感应电流密度的影响

本研究通过磁感应电流密度方法报告了自旋轨道对 N5-、P5-、As5-、Sb5-、Bi5- 和 Mc5- 阴离子簇的芳香性的影响。使用四分量狄拉克-库仑 (DC) 汉密尔顿量进行全电子密度泛函理论 (DFT) 计算，包括标量和自旋轨道相对论效应。芳香性的磁性指数是通过对五角环中两个原子之间的电流进行数值积分来计算的。将这些值与自旋值（自旋轨道耦合关闭）进行比较，以评估自旋轨道对芳香性的影响。发现在重阴离子 Bi5- 和 Mc5- 中，自旋轨道耦合有显着影响。© 2018 Wiley Periodicals, Inc.