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Article Dans Une Revue Theoretical Chemistry Accounts: Theory, Computation, and Modeling Année : 2024

Three isoelectronic families of X4 Y4 cubic systems

Résumé

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 XY, 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 are characterized by an symmetry group, while the XY structures, with XY, have at most a 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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Dates et versions

hal-04502933 , version 1 (13-03-2024)

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Véronique Brumas, Stefano Evangelisti, Nadia Ben Amor. Three isoelectronic families of X4 Y4 cubic systems. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2024, 143 (2), pp.19. ⟨10.1007/s00214-024-03091-3⟩. ⟨hal-04502933⟩
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