STRUCTURAL AND ENERGETIC CHARACTERISTICS OF ELECTRON-DEFICIENT M2H6 COMPOUNDS FROM A DENSITY-FUNCTIONAL APPROACH

Molecular structures, harmonic frequencies and binding energies of M2H -6 hydrides (M = B, Al, Ga) have been computed using the linear combin ation of Gaussian-type orbitals local spin density method. Optimized g eometries, as well as unscaled vibrational frequencies, are in good ag reement with experiment. Binding energies are, however, significantly overestimated. Inclusion of gradient corrections does not alter geomet ric and vibrational results but improves binding energies to a level c ompetitive with the best conventional post-Hartree-Fock results.