Abstract
We use post Hartree–Fock advanced electronic structure computations to investigate the lowest electronic states of the AlO3+ trication. These computations confirm the existence of metastable AlO3+ ions in gas phase. At least three electronic states (13Π, 11Δ, 11Σ+) with potential wells are identified. These potential wells have depths of several hundreds of meV, which are deep enough to support several rovibrational levels where this trication may be found. Besides, we estimate the adiabatic triple ionisation energy of AlO at ∼55 eV. Furthermore, the current confirmation of the meta-stability of AlO3+ in gas phase should motivate the search for this aluminium oxide with Al(+V) in liquids and in solid state, in particular at high-pressure/high-temperature phases of alumina polymorphs and of aluminosilicates.
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