Nature of the chemical bonding in D3h [MH3M]+ cations (M = Be, Mg)

Fabio E. Penotti, David L. Cooper*, Peter B. Karadakov, Robert Ponec

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


Motivated by the particularly short metal-metal distance that has been predicted for the D3h [BeH3Be]+ cation, comparable to those anticipated for triple bonds, we investigate the nature of the bonding interactions in the D3h [MH3M]+ cations (M = Be, Mg). CCSD(T)/cc-pVQZ calculations are used to determine optimized geometries for all of the various species, including those “capped” by He or Ne atoms (as proxies for an inert gas matrix). The primary tools that are then used to investigate the nature of the chemical bonding are spin-coupled generalized valence bond calculations and the analysis of localized natural orbitals and of domain-averaged Fermi holes. The various results for all of the systems considered indicate the presence of highly polar three-center two-electron M─H─M bonding character instead of any significant direct metal-metal bonding.

Original languageEnglish
Article numbere26183
Number of pages7
Early online date8 Feb 2020
Publication statusPublished - 20 Apr 2020

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  • domain-averaged Fermi hole analysis
  • localized natural orbitals
  • spin-coupled generalized valence bond (SCGVB) calculations
  • three-center two-electron bonding
  • ultrashort metal-metal distances

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