Theoretical Study of Be2+·(N2)n Clusters (n = 1–4): Structural Configurations, Binding Energies, and Electrostatic Interactions

Abstract

The structures and binding energies of the Be²⁺·(N₂)_n complexes have been determined utilizing the CCSD/aug-cc-pVTZ computational method. For the mono- and di-ligated complexes, a linear configuration was observed, while tri- and tetra-ligated complexes exhibited trigonal planar and tetrahedral geometries, respectively. The sequential bond dissociation energies for these complexes were calculated, revealing a specific hierarchy: Be²⁺·N₂ > Be²⁺·(N₂)₂ > Be²⁺·(N₂)₃ > Be²⁺·(N₂)₄. This sequence corresponds to the variations in the strength of the ion-quadrupole interaction energies present in these complexes. Bond analysis of these complexes indicates that σ-donation is the primary factor influencing the observed trend in the sequential bond dissociation energies.