ELI-D basins representing the multi-center Th3Be and Th3Ge bonds in ThBeGe. The blue arrows schematically show the strong participation of the Th atoms on the stabilizing interactions.
The bonding situation in the intermetallic compounds LaBeGe and ThBeGe were investigated using the wavefunctions generated from the all-electron relativistic density functional calculations. Following the quantum theory of atoms in molecules (QTAIM) the atomic basins were determined from the electron density and the effective charges computed. These were also compared to corresponding charges for the procrystal density. The bonding was analyzed utilizing the delocalization indices (DIs) computed from the overlap integrals over the QTAIM basins. The analysis was extended by the evaluation of the electron localizability indicator (ELI-D) and completed by the calculation of DIs for the ELI-D basins.Zum Volltext