Three isoelectronic families of X $$_4$$ Y $$_4$$ cubic systems

IF 1.6 4区化学 Q4 CHEMISTRY, PHYSICAL

Theoretical Chemistry Accounts Pub Date : 2024-02-12 DOI:10.1007/s00214-024-03091-3

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引用次数: 0

Abstract

We performed several types of ab initio calculations, from Hartree-Fock to Complete-Active-Space second-order perturbation theory and Coupled Cluster, on compact clusters of stoichiometry X $_4$ Y $_4$ , where X and Y are atoms belonging to the second row of the periodic table. More precisely, we considered the “cubic” structures of three isoelectronic groups, having a total of 48, 52, and 56-electrons, respectively. Notice that the highly symmetric cubic clusters of type X $_8$ are characterized by an $O_h$ symmetry group, while the X $_4$ Y $_4$ structures, with X $\ne$ Y, have at most a $T_d$ symmetry. Binding energies and wave function analysis of these clusters have been performed, in order to investigate the nature, and the electron delocalization of these systems and establish a comparison between them. To this purpose, we also computed the Total-Position Spread tensor for each structure, a quantity which is related to the multi-reference nature of a system wave function.

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X $$_4$$ Y $$_4$$ 立方体系统的三个等电子族

摘要我们对原子序数为 X $_4$ Y $_4$ 的紧凑簇进行了几种类型的原子序数计算，从哈特里-福克到完全活动空间二阶扰动理论和耦合簇，其中 X 和 Y 是属于元素周期表第二行的原子。更确切地说，我们考虑了三个等电子群的 "立方 "结构，它们分别拥有 48、52 和 56 个电子。请注意，X （_8）型的高度对称立方团簇具有 $O_h$ 对称团的特征，而 X （_4）Y （_4）结构中的 X （\ne\）Y 最多具有 $T_d$ 对称性。我们对这些团簇进行了结合能和波函数分析，以研究这些体系的性质和电子析出，并建立它们之间的比较。为此，我们还计算了每种结构的总位置展宽张量（Total-Position Spread tensor），这个量与系统波函数的多参考性质有关。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Theoretical Chemistry Accounts 化学-物理化学

CiteScore

3.40

自引率

0.00%

发文量

审稿时长

3.8 months

期刊介绍： TCA publishes papers in all fields of theoretical chemistry, computational chemistry, and modeling. Fundamental studies as well as applications are included in the scope. In many cases, theorists and computational chemists have special concerns which reach either across the vertical borders of the special disciplines in chemistry or else across the horizontal borders of structure, spectra, synthesis, and dynamics. TCA is especially interested in papers that impact upon multiple chemical disciplines.