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



Penotti, Fabio E, Cooper, David L ORCID: 0000-0003-0639-0794, Karadakov, Peter B and Ponec, Robert
(2020) Nature of the chemical bonding in D3h [MH₃M]⁺ cations (M = Be, Mg). International Journal of Quantum Chemistry, 120 (11).

This is the latest version of this item.

[img] Text
M2H3+.pdf - Author Accepted Manuscript

Download (1MB) | Preview

Abstract

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.

Item Type: Article
Uncontrolled Keywords: Ultra-short metal-metal distances, Spin-coupled generalized valence bond (SCGVB) calculations, Localized natural orbitals, Domain-averaged Fermi hole analysis, Three-center two-electron bonding
Depositing User: Symplectic Admin
Date Deposited: 20 Oct 2020 07:43
Last Modified: 18 Jan 2023 23:27
DOI: 10.22541/au.157592439.94326425
Related URLs:
URI: https://livrepository.liverpool.ac.uk/id/eprint/3104594

Available Versions of this Item