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  Chemical Bonding in the Intermetallic Compounds LaBeGe and ThBeGe

Kohout, M., Gumeniuk, R., & Leithe-Jasper, A. (2022). Chemical Bonding in the Intermetallic Compounds LaBeGe and ThBeGe. European Journal of Inorganic Chemistry, e202200383, pp. 1-8. doi:10.1002/ejic.202200383.

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 Creators:
Kohout, Miroslav1, Author           
Gumeniuk, Roman2, Author
Leithe-Jasper, Andreas3, Author           
Affiliations:
1Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863417              
2External Organizations, ou_persistent22              
3Andreas Leithe-Jasper, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863406              

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 Abstract: 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.

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Language(s): eng - English
 Dates: 2022-08-012022-08-01
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: -
 Identifiers: ISI: 000846469400001
DOI: 10.1002/ejic.202200383
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Title: European Journal of Inorganic Chemistry
  Abbreviation : Eur. J. Inorg. Chem.
Source Genre: Journal
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Publ. Info: Weinheim, Germany : Wiley-VCH
Pages: - Volume / Issue: - Sequence Number: e202200383 Start / End Page: 1 - 8 Identifier: ISSN: 1434-1948
CoNE: https://pure.mpg.de/cone/journals/resource/954926953810_1