AB INITIO CALCULATIONS OF STRUCTURE AND VIBRATIONAL SPECTRA OF THE ALUMINIUM OXIDE MOLECULES.

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AB INITIO CALCULATIONS OF STRUCTURE AND VIBRATIONAL SPECTRA OF THE ALUMINIUM OXIDE MOLECULES.

Alexander V. Nemukhin-1994-01-01-The Knowledge Bank (The Ohio State University)

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TL;DRAbstract

The results of previous $^{1,2}$ and current theoretical studies of structural and vibrational properties of aluminium oxides are discussed. The species $A1_{n}O_{m}$ (n=1.2, m=1.4) have been considered. Calculations have been performed at the SCF and MP2 levels with the 3-21G, $6-31G^{8}$ basis sets as well as with a specially designed basis suitable for a treatment of these essentially ionic compounds. GAUSSIAN 9G and GAMESS quantum chemistry packages have been used for computations. A detailed comparison has been carried out with the results of experimental investigations of matrix-isolated products of $A1 + O_{2}$ $reactions.^{2,3}$.

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The results of previous $^{1,2}$ and current theoretical studies of structural and vibrational properties of aluminium oxides are discussed. The species $A1_{n}O_{m}$ (n=1.2, m=1.4) have been considered. Calculations have been performed at the SCF and MP2 levels with the 3-21G, $6-31G^{8}$ basis sets as well as with a specially designed basis suitable for a treatment of these essentially ionic compounds. GAUSSIAN 9G and GAMESS quantum chemistry packages have been used for computations. A detailed comparison has been carried out with the results of experimental investigations of matrix-isolated products of $A1 + O_{2}$ $reactions.^{2,3}$.

Keywords

Ab initioChemistryMoleculeAluminiumSpectral lineAb initio quantum chemistry methodsCrystallographyComputational chemistry

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