Abstract
Electronic structure calculations using the BPW91, B3LYP, MP2, and CCSD(T) approximations, in conjunction with the 6-311+G(2df) basis set, have been performed to obtain optimized geometries and energies of the low-lying states of AlO 4 and AlO 4 - . At the CCSD(T) level, the 2A 2 (C 2v) dioxo-superoxide is at least 0.5 eV lower in energy than both the 2A 2 (D 2d) and 2B 1 (C 2v) isomers earlier predicted for the ground state. The calculations find a 1A 1 (D 2d) ground state for AlO 4 - . The anion is stable toward electron detachment with vertical electron detachment energy of 4.65 eV and adiabatic electron detachment energy of 4.37 eV.
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