The determination of the equilibrium structures of oxygen, ozone, and hydrogen peroxide using the ab initio and density functional theory methods

Abstract

The geometries and energies of small oxygen containing molecules are studied by both the ab initio and density functional theory (DFT) methods. The RHF, MP2, and QCISD(T) ab initio methods, BHandH, BHandHLYP, BeckeSLYP, Becke3P86 DFT hybrid methods, BLYP, and the BP86 non-local DFT methods with the 3-21G ∗, 6-31G(d,p), 6-311 + G(2d,2p) and 6-311 + + G(3df,3pd) basis sets were used for the computational study. The obtained results from the different methods were compared to the experimental values. The suitability of the DFT methods for reproducing experimental data were discussed.