Helmholtz Institute Mainz, Mainz D-55128, Germany.
J Chem Phys. 2013 Mar 28;138(12):124302. doi: 10.1063/1.4795433.
Static dipole polarizabilities of element 119 and its singly charged cation are calculated, along with those of its lighter homologs, Cs and Fr. Relativity is treated within the 4-component Dirac-Coulomb formalism and electron correlation is included by the single reference coupled cluster approach with single, double, and perturbative triple excitations (CCSD(T)). Very good agreement with available experimental values is obtained for Cs, lending credence to the predictions for Fr and element 119. The atomic properties in group-1 are largely determined by the valence ns orbital, which experiences relativistic stabilization and contraction in the heavier elements. As a result, element 119 is predicted to have a relatively low polarizability (169.7 a.u.), comparable to that of Na. The adsorption enthalpy of element 119 on Teflon, which is important for possible future experimental studies of this element, is estimated as 17.6 kJ/mol, the lowest among the atoms considered here.
我们计算了 119 号元素及其单电荷阳离子的静态偶极极化率，以及与其较轻的同系物 Cs 和 Fr 的静态偶极极化率。相对论在四分量狄拉克-库仑形式理论中进行处理，电子相关通过单参考耦合簇方法进行处理，其中包括单、双和微扰三激发（CCSD(T)）。Cs 的结果与现有的实验值非常吻合，这为 Fr 和 119 号元素的预测提供了可信度。第一组元素的原子性质主要由价 ns 轨道决定，在较重的元素中，ns 轨道经历相对论稳定化和收缩。因此，预测 119 号元素的极化率相对较低（169.7 a.u.），与 Na 相当。对于未来可能对该元素进行的实验研究，119 号元素在特氟龙上的吸附焓估计为 17.6 kJ/mol，在考虑的原子中是最低的。
