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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...
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