Title: Structure and relative stability of the aluminate anion studied by quantum chemical methods
Abstract: The electronic structure and the total energies of various aluminate anions, possibly present in sodium aluminate solutions, have been calculated using the ab initio method and DV α method of quantum chemistry. The results are used to explain the experimental facts of the spectroscopic studies of sodium aluminate solutions. It has been found that the tetrahedral Al(OH)4− anion is more stable than the AlO2− and the planar Al(OH)4− anions in aqueous solutions, and the [(OH)3Al-O-Al(OH)3]2− anion is also relatively stable. The results of quantum chemical calculations are used also for the interpretation of the UV spectra of sodium aluminate solutions.
Publication Year: 1994
Publication Date: 1994-03-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 3
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