AN MCSCF-ALH AND H3CAL-H BOND-DISSOCIATION ENERGIES(CL CALCULATION OFTHE H3C)

Authors
SILVA SC NASCIMENTO MAC
Citation
Sc. Silva et Mac. Nascimento, AN MCSCF-ALH AND H3CAL-H BOND-DISSOCIATION ENERGIES(CL CALCULATION OFTHE H3C), Journal of molecular structure. Theochem, 101(1-2), 1993, pp. 51-57
Citations number
23
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
101
Issue
1-2
Year of publication
1993
Pages
51 - 57
Database
ISI
SICI code
0166-1280(1993)101:1-2<51:AMAHBE>2.0.ZU;2-Z
Abstract
Results of MCSCF(GVB)+CI calculations are presented for the H3C-AlH an d H3CAl-H bond dissociation energies. Using the AIH, molecule as a tes t case it is shown that reliable bond energies can be obtained by cons idering only the differential correlation effects on the chemical bond being broken and the relaxation effects on its neighbouring bonds. Th e Al-H bond (39.32 kcal mol-1) is found to be stronger than the Al-C b ond (33.36 kcal mol-1), but both bonds are weaker than the HAl-H bond.