On the molecular and electronic structure of GaO4

Abstract

We report the results of computational studies performed on the lowest doublet and quartet states of GaO4. Using density functional theory (DFT) and coupled cluster approach with 6-311+G(2df) basis set, the Cs end-on bonded superoxo complex proposed earlier for GaO4, from matrix experiments and computational studies, is thermodynamically unstable with respect to GaO4(2A′)→OGaO(2Πg) + O2(3Σg-) reaction. A kite-like C2v ground state geometry has been computed for GaO4. The energies of the low-lying states, harmonic vibrational frequencies and isotopic frequency ratios are reported for the GaO4 molecule. The adiabatic electron affinity of GaO4 is computed to be 3.74eV and 3.81eV at the B3LYP and CCSD(T)//B3LYP levels, respectively.