Ab initio study on structures and stabilities of OLi n hyperlithiated compounds

The geometries of hyperlithiated compounds OLin were optimized by means of HF, MP2 and DFT methods with 6-31G* basis set. The dissociation energies of those optimized stable geometries of OLin were calculated, the results are in good agreement with experimental values; and moreover, the dissociation energy of OLi6 is predicted. In addition, the fundamental vibrational frequencies were also predicted.