Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

3-2003

Journal or Book Title

Journal of Chemical Physics

Volume

118

Issue

10

First Page

4471

Last Page

4476

DOI

10.1063/1.1542873

Abstract

We present a systematic multiconfigurational study of the lowest two doublet potential energy surfaces of atomic aluminum with molecular oxygen. The most likely products, AlO and AlO2,are expected to figure prominently in subsequent reactions to form Al2O3. The main reaction pathways on both surfaces invariably lead to the formation of cyclic AlO2, possibly followed by isomerization to the lower-energy linear AlO2 isomer. A reaction path leading from Al+O2directly to AlO+O was not located. However, both AlO2 isomers can dissociate to AlO+Owith no barrier beyond endothermicity. There is also no barrier for the reaction of AlO2 with AlO to form Al2O3, and this reaction is highly exothermic.

Comments

The following article appeared in Journal of Chemical Physics 118 (2003): 4471, and may be found at doi:10.1063/1.1542873.

Rights

Copyright 2003 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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