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

Nemukhin, A. V.

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

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Date

1994

Authors

Nemukhin, A. V.

Publisher

Ohio State University

Abstract

The results of previous $1,2$ and current theoretical studies of structural and vibrational properties of aluminium oxides are discussed. The species $A 1 n O m$ (n=1.2, m=1.4) have been considered. Calculations have been performed at the SCF and MP2 levels with the 3-21G, $6−31 G 8$ 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 $A 1+ O 2$ $r e a c t i o n s . 2,3$ .

Description

A.V. Nemukhin, and F. Weinhold. J. Chem. Phys. 97. 3420 (1992) 2. A.V. Nemukhin, and L.V. Serebrennikov, Russ. Chem. Rev. 62, 527 (1993). 3. L. Andrews, T.R. Burkholder, and J.T. Yustein. J. Phys. Chem. 96. 10182 (1992).

Author Institution: Department of Chemestry, Moscow State University

URI

http://hdl.handle.net/1811/13186

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1990-1999

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