On the dimerization of BH3 and the associated delocalization (resonance) energy

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Abstract
SCF calculations utilizing a basis of all s‐type Gaussians have been performed to investigate the dimerization of BH3 to B2H6. Localized molecular orbitals and pseudonatural orbitals are calculated. The dimerization energy obtained (11.5 kcal/mole) supports the assumption that the non‐Hartree‐Fock interactions (electron correlation) play a dominant role (Exp = 40–60 kcal/mole).The energy of the principal type of resonance structure based on the SCF‐MO's of the magnified image separated‐but‐distorted BH3 systems is rigorously calculated and found to be 150 kcal/mole higher in energy than the SCF energy of B2H6. Thus, resonance stabilization (delocalization) is shown to be extremely important to the stability of the “three‐center” bonds in B2H6, as has been suspected for many years.

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