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

0522219 - ÚCHP 2021 RIV US eng J - Journal Article
Penotti, F.E. - Cooper, D.L. - Karadakov, P.B. - Ponec, Robert
Nature of the chemical bonding in D3h [MH3M]+ cations(M = Be, Mg).
International Journal of Quantum Chemistry. Roč. 120, č. 11 (2020), č. článku e26183. ISSN 0020-7608. E-ISSN 1097-461X
Institutional support: RVO:67985858
Keywords : domain-averaged Fermi hole analysis * localized natural orbitals * ultrashort metalmetal distances
OECD category: Physical chemistry
Impact factor: 2.444, year: 2020
Method of publishing: Limited access

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.
Permanent Link: http://hdl.handle.net/11104/0307837