𝔖 Bobbio Scriptorium
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Doublet instability and the molecular structure of AlO2

✍ Scribed by J. Rubio; J. M. Ricart; F. Illas

Publisher
John Wiley and Sons
Year
1988
Tongue
English
Weight
768 KB
Volume
9
Category
Article
ISSN
0192-8651

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✦ Synopsis

The possible C,, CZv, and C,, structures of A102 corresponding to the two lowest electronic states which dissociate into the neutral Al('P) and 02(3Xg-) fragments have been investigated at the ab initio selfconsistent field (SCF) and CI levels using nonempirical pseudopotentials. The most stable structure corresponds to a Czv symmetry in the 'A2 electronic state. However, this structure presents the three-center three-electron Hartree-Fock instability and CASSCF calculations were necessary to unequivocally characterize it as true minimum. Moreover, only another stable structure, of CZv geometry, was found to be a minimum, corresponding to a low-lying excited state of *Al symmetry. The optimized C,, structures were not minima on the corresponding potential energy surfaces and no evidence of any stable C, structure was found. Calculating values are compared with the different experimental data obtained from the reaction of A1 and O2 in frozen gas inert matrices.

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