Journal of Physical Chemistry, Vol.98, No.50, 13185-13188, 1994
Density-Functional Study of Diborane, Dialane, and Digallane
Molecular structures, harmonic frequencies, and binding energies of M(2)H(6) hydrides (M = B, Al, Ga) have been computed using recently introduced density functionals incorporating gradient corrections and some Hartree-Fock exchange. Structural and energetic quantities computed by the new functionals are in good agreement with the available experimental data and represent a significant improvement with respect to the results obtained by standard density functionals and conventional post-Hartree-Fock methods.
Keywords:ELECTRON-DIFFRACTION;CORRELATION-ENERGY;GASEOUS MOLECULE;BASIS-SETS;ABINITIO;BEHAVIOR;EXCHANGE;BORANE;ATOMS;BH3