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Three isoelectronic families of X\(_4\)Y\(_4\) cubic systems

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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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Acknowledgements

It is a real pleasure for us to dedicate this work to our friend and colleague, Prof. Maurizio Persico, in honor of his 70th birthday. This work was partly supported by the French “Center National de la Recherche Scientifique” (CNRS, also under the PICS action 4263). It has received fundings from the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie Grant agreement no642294. This work was also supported by the “Program Investissements d’Avenir” under the program ANR-11-IDEX-0002-02, reference ANR-10-LABX-0037-NEXT.

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  1. Laboratoire de Chimie et Physique Quantiques, Université de Toulouse et CNRS, 118, Route de Narbonne, F-31062, Toulouse Cedex, France

    Véronique Brumas, Stefano Evangelisti & Nadia Ben Amor

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  1. Véronique Brumas
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Brumas, V., Evangelisti, S. & Ben Amor, N. Three isoelectronic families of X\(_4\)Y\(_4\) cubic systems. Theor Chem Acc 143, 19 (2024). https://doi.org/10.1007/s00214-024-03091-3

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