Abstract
BH 3CO, BF 3CO, BH 3NH 3, and BF 3NH 3 have been studied using density functional theory. The computed geometries are in reasonable agreement with experiment. BF 3CO is found to be weakly bound. The binding energies of BH 3CO, BH 3NH 3, and BF 3NH 3 have also been computed using the coupled cluster singles and doubles level of theory, including a perturbational estimate of the connected triples. These are expected to be the most accurate binding energies to date. The bonding is analyzed using the constrained space orbital variation technique.
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