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Nature of the chemical bonding in D3h [MH3M]+ cations  (M = Be, Mg)
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  • Fabio Penotti,
  • David Cooper,
  • Peter B. Karadakov,
  • Robert Ponec
Fabio Penotti
Consiglio Nazionale delle Ricerche

Corresponding Author:[email protected]

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David Cooper
University of Liverpool
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Peter B. Karadakov
University of York
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Robert Ponec
Czech Academy of Sciences
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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-centre two-electron M−H−M bonding character instead of any significant direct metal-metal bonding.
04 Dec 2019Submitted to International Journal of Quantum Chemistry
05 Dec 2019Submission Checks Completed
05 Dec 2019Assigned to Editor
09 Dec 2019Reviewer(s) Assigned
07 Jan 2020Review(s) Completed, Editorial Evaluation Pending
08 Jan 2020Editorial Decision: Revise Minor
09 Jan 20201st Revision Received
10 Jan 2020Submission Checks Completed
10 Jan 2020Assigned to Editor
27 Jan 2020Reviewer(s) Assigned
30 Jan 2020Review(s) Completed, Editorial Evaluation Pending
30 Jan 2020Editorial Decision: Accept