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Chemical Bonding in the Intermetallic Compounds LaBeGe and ThBeGe
Author(s) -
Kohout Miroslav,
Gumeniuk Roman,
LeitheJasper Andreas
Publication year - 2022
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.202200383
Subject(s) - delocalized electron , intermetallic , chemistry , atoms in molecules , wave function , electron density , density functional theory , electron delocalization , electron localization function , electron , molecule , chemical bond , computational chemistry , atomic physics , chemical physics , quantum mechanics , physics , organic chemistry , alloy
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.