Ab initio study on dialane(6) and digallane(6)

Koop Lammertsma, Jerzy Leszczyński

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58 Citations (Scopus)


The structures, harmonic frequencies, and binding energies of dialane(6) and digallane(6) are calculated with ab initio MO theory. Excellent agreement is found with IR spectroscopic data on Ga2H6. The binding energy for Al2H6 is 31.5 kcal/mol at MP4/6-31G**, and for Ga2H6 a value of 23.4 kcal/mol is obtained with a Huzinaga valence triple-ζ basis set after corrections for ZPE and electron correlation effects at MP4.

Original languageEnglish
Pages (from-to)2806-2809
Number of pages4
JournalJournal of Physical Chemistry
Issue number7
Publication statusPublished - 1990
Externally publishedYes

ASJC Scopus subject areas

  • General Engineering
  • Physical and Theoretical Chemistry


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