We use accurate methodologies at the Coupled Cluster level to compute the stable forms of AlO ( = 1, 2; = 1, 2; = 0-3) species for which we derive an accurate set of geometrical and vibrational spectroscopic data. We also determine their adiabatic single, double, and triple ionization energies. These spectroscopic and thermodynamical data may help for identifying these species in laboratory, in astrophysical media, and in plasma and confirm previous observations of multi-charged AlO clusters by Atom Probe Tomography (ATP) coupled to mass spectrometry. They should help for identifying and understanding the complex chemical processes occurring during the AlO growth in laboratory and in astrophysical media and those taking place at the degradation of Al-containing materials by high temperature corrosion/oxidation.

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http://dx.doi.org/10.1021/acs.jpca.0c07922DOI Listing

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