The chemistry of superheavy elements. III. Theoretical studies on element 113 compounds
The chemistry of superheavy elements. III. Theoretical studies on element 113 compounds
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DOI：
10.1063/1.480168
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发表时间：
1999-09
影响因子：
4.4
通讯作者：
M. Seth;P. Schwerdtfeger;K. Fægri
中科院分区：
文献类型：
--
作者：
M. Seth;P. Schwerdtfeger;K. Fægri
用理论方法研究了113号元素的化学性质。将（113）H和（113）F的完全相对论计算结果与其他方法得出的结果进行比较，以表明更近似模型的准确性以及包括标量和/或自旋轨道相对论效应的重要性。人们发现这两种影响都很重要。自旋轨道耦合赝势近似得到了令人满意的精度结果，但不包括自旋轨道耦合的两种相对论性方法（Douglas-Kroll法和标量相对论性伪势法）之间的一致性不太好。将计算得到的（113）H和（113）F以及元素113的若干其他氢化物和卤化物的性质与较轻的13族元素的等效化合物的性质进行比较。一般来说，13号元素表现出的行为与它在元素周期表中13族的位置一致。然而，它的一些性质被发现有些不寻常，例如，该元素具有相对的电负性，（113）H3、（113）F3和（113）Cl3分子被预测为t形而不是三角平面，并且113元素的6d电子在很大程度上参与了化学键。113元素以+5氧化态存在的化合物也可以考虑，但预计是热力学不稳定的。
The chemistry of element 113 is investigated by theoretical methods. The results of fully relativistic calculations for (113)H and (113)F are compared with those derived by other techniques to obtain an indication of the accuracy of the more approximate models as well as the importance of including scalar and/or spin–orbit relativistic effects. Both of these effects are found to be important. The spin–orbit coupled pseudopotential approximation yields results of satisfactory accuracy, but the two relativistic methods that do not include spin–orbit coupling (Douglas–Kroll and scalar relativistic pseudopotential method) do not agree so well with each other. The calculated properties of (113)H and (113)F and a number of other hydrides and halides of element 113 are compared with the properties of the equivalent compounds of the lighter group 13 elements. In general, element 13 exhibits behavior that is consistent with its placement in group 13 of the periodic table. Some of its properties are found to be somewhat unusual however, e.g., the element is relatively electronegative, the molecules (113)H3, (113)F3, and (113)Cl3 are predicted to be T-shaped rather than trigonal planar, and the 6d electrons of element 113 participate to a significant extent in chemical bonding. Compounds where element 113 is present in the +5 oxidation state are considered as well but are predicted to be thermodynamically unstable.