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| - Instability of the Al42- “All-Metal Aromatic” Ion and Its Implications
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| - Al42 - is a prototype structural unit of a new class of “all-metal aromatic” molecules. Without stabilizingcounterions this species is unstable with respect to electron autodetachment in the gas phase. We estimatedthe height of the repulsive Coulomb barrier to approximately 2.7 eV and calculated a lifetime of 9 fs. Thisis a short lifetime: The only way to study the isolated dianion experimentally is to use electron scatteringtechniques. Investigations of the validity of bound-state quantum chemical calculations on the isolated speciesshow that the results suffer from significant admixture of continuum states to the bound-state wave functiondepending on the basis set. Calculations of molecular properties can therefore give essentially arbitrary resultsfor this ill-defined system, as is demonstrated for the energy and nuclear magnetic shieldings. This substantiatesthat results from calculations on the isolated dianion should be approached with caution.
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