Analysis of the electronic structure of the dimeric compounds, M2X6 (M = Al, Ga, In, I; X = F, Cl, Br, I) and M2X10 (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.
- Ab initio
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry