𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On the interaction of CO and NH3 with BH3 and BF3

✍ Scribed by Charles W. Bauschlicher Jr.; Alessandra Ricca

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
452 KB
Volume
237
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

BH3CO, BF3CO, BH3NH3, and BF3NH 3 have been studied using density functional theory. The computed geometries are in reasonable agreement with experiment. BF3CO is found to be weakly bound. The binding energies of BH3CO, BH3NH3, and BF3NH 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.

πŸ“œ SIMILAR VOLUMES

Computation of the complexation energies
Computation of the complexation energies of BH3NH3 and BH3PH3
✍ Reinhart Ahlrichs; Wolfgang Koch πŸ“‚ Article πŸ“… 1978 πŸ› Elsevier Science 🌐 English βš– 346 KB

Extended basis set computations on SCF and CEPA level were performed for BHJNHs and BHsPHs to determine the complexation energy AE and the equilibrium distance r(BX) between the "heavy" atoms. Our CEPA results (SCF in parentheses): AJ!?(BH~NH) = -27(-21.3) kcal/mol, M(LiHsPH3) = -17(-11.8) kcal/mol,