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.
Domaines
Chimie théorique et/ou physique
Fichier principal
2024_Three_Isoelectronic_Families_X_4Y_4_Cubic_Systems__Revised___sans_couleur_-2.pdf (1.15 Mo)
Télécharger le fichier
Origine | Fichiers produits par l'(les) auteur(s) |
---|