Theoretical investigation of the long-lived metastable AlO2+ dication in gas phase

Abstract

We report the results of a detailed theoretical study of the electronic ground and excited states of the gas-phase doubly charged ion AlO2+ using high-level ab initio computer calculations. Both standard and explicitly correlated methods were used to calculate their potential energy curves and spectroscopic parameters. These computations show that the ground state of AlO2+ is X2Π. The internuclear equilibrium distance of AlO2+(X2Π) is computed 1.725Å. We also deduced the adiabatic double ionization and charge stripping energies of AlO to be about 27.45eV and 17.80eV, respectively.