Molecular Interactions with Many-Body Perturbation Theory.
Abstract
Binding energies including valence-shell electron correlation were obtained from many-body perturbation theory (MBPT) for diborane, borane carbonyl, and borzane. Results were obtained for basis sets of double zeta quality and for basis sets with polarization functions added on all atoms. The binding energies were found to be (respectively) 35, 21, and 30 kcal/mole. Correlation effects account for 48, 62, and 32 percent of the binding. The size-consistent nature of the MBPT method enables the computation of enthalpies of reaction for four different reactions involving monoborane, diborane, carbon monoxide, and borane carbonyl. When the theoretical values are corrected for vibrational zero-point energies and the experimental data are adjusted for temperature effects, the results agree (within 5 percent) and thus confirm the set of experimental enthalpies for the association reaction yielding diborane. The result for the binding energy of borazane constitutes a prediction in the absence of an experimental value. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Sep 15, 1980
- Accession Number
- ADA094512
Entities
People
- Rodney J. Bartlett
Organizations
- Battelle Memorial Institute