Application of density functional theory to the analysis of electronic structure and quadrupole interaction in dimers of transition and non-transition elements

Abstract

Analysis of the electronic structure of the dimeric compounds, M 2X 6 (M=Al, Ga, In, I; X=F, Cl, Br, I) and M 2X 10 (M=Sb, Nb; X=Cl, Br, I), is carried out on the basis of the density functional theory. The experimental values of the nuclear quadrupole resonance (NQR) parameters such as the quadrupole coupling constant and asymmetry parameter are compared with their calculated values. The binding of the bridge and terminal halogen atoms is analysed in the approach of the natural bond orbital, which permitted conclusions on the nature of the metal–halogen bond. The inversion of the NQR halogen frequencies in the dimers of non-transition and transition elements is explained.