Abstract
The SCF/3-21G* approximation has been used to optimize the geometrical parameters for various configurations of the beryllium alumohydrides Be(AIH4)z, HBeAIH4, BeAIH~, AIBeH 3 and AIBeH~. The relative configuration energies and the energies in the various monomolecular decomposition channels have been refined by incorporating electron correlation within the third-order Meller-Plesset method with the DEHD + PP basis; the results are compared with those in the same approximation for the beryllium borohydrides Be(BH4)2, HBeBH4, BeBH~, BeBH 3 and BeBH~. The two types of hydride differ in geometry, stability under various forms of decay, and tendency to intramolecular rearrangement involving terminal bridge H exchange. The reasons for the differences are discussed and predictions are made on gallium hydride structures.
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