An MCSCF+CI calculation of the H 3CAlH and H 3CAlH bond dissociation energies

Abstract

Results of MCSCF(GVB)+CI calculations are presented for the H 3CAlH and H 3CAlH bond dissociation energies. Using the AlH 2 molecule as a test case it is shown that reliable bond energies can be obtained by considering only the differential correlation effects on the chemical bond being broken and the relaxation effects on its neighbouring bonds. The AlH bond (39.32 kcal mol −1) is found to be stronger than the AlC bond (33.36 kcal mol −1), but both bonds are weaker than the HAlH bond.