Hydrides of alo- and borogallane(4), AlGaH4 and BGaH4

Jerzy Leszczyński, Koop Lammertsma

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9 Citations (Scopus)


The potential energy surfaces of the mixed gallium hydrides AlGaH4 and BGaH4 have been studied by ab initio molecular orbital theory at the correlated MP2 level by using a Huzinaga valence triple-ζ basis set augmented with d-polarization functions. The salt-like tridentate forms are the global minima. Their endothermic dissociation energies with respect to the neutral MH and M H3 monomers are estimated. Hydrogenations of BGaH4 and AlGaH4 to the corresponding hexahydrides are calculated to be endothermic by only 2.5 and 10.8 kcal/mol. The Ga+[AlH4]- tridentate form is ca. 10 kcal/mol more stable than ionic Al+[GaH4]-. The structural and bonding similarities and differences between the aluminum- and gallium-containing systems are discussed. The ionic and covalent nature of bonding in the HF/3-21G* geometries is examined with Bader's electron density theory of atoms in molecules.

Original languageEnglish
Pages (from-to)3941-3946
Number of pages6
JournalJournal of Physical Chemistry
Issue number10
Publication statusPublished - 1991
Externally publishedYes

ASJC Scopus subject areas

  • General Engineering
  • Physical and Theoretical Chemistry


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