Ab initio study on the Al 2O, Al 2O 2, Si 2O 2 and AlSiO 2 oxides and on the LiAlO 2 and NaAlO 2 molecules

Abstract

Ab initio Hartree-Fock self-consistent-field (HF-SCF) and second-order Meller-Plesset (MP2) calculations are reported for the aluminium and silicon oxides Al 2O, Al 2O 2, Si 2O 2 and AlSiO 2 and for the molecules LiAlO 2 and NaAlO 2. Molecular geometries and vibrational frequencies were determined employing split-valence basis sets including polarization functions on all atoms. The relative stabilities of the isomers were calculated at the Møller-Plesset perturbation theory level. HF/6-31G ∗ calculations on Al 2S 2 and on the anions AlS 2 −, AlSO −, BS 2 − and BOS − and the molecules LiAlS 2, LiBS 2, LiOAlS, LiSAlO, LiOBS, LiSBO and LiSAlS are also reported.