Theoretical study of the properties of BH/sub 3/NH/sub 3/
Journal Article
·
· J. Chem. Phys.; (United States)
OSTI ID:5655038
Borane monoammoniate (BH/sub 3/NH/sub 3/) has been studied using several ab initio electronic structure methods and Gaussian basis sets. Equilibrium geometries have been computed at the Hartree--Fock level and, using the electron-correlated Moller--Plesset perturbation method, carried out to third order (MP3) with double-zeta polarized quality basis sets. The computed MP3 geometry is in close agreement with recent microwave data; electron correlation is found to be necessary for a proper description of the B--N distance. Hartree--Fock dipole moments and harmonic vibrational frequencies are presented and discussed. Moller--Plesset perturbation theory carried out to fourth order with triple-zeta plus polarization basis sets is used to compute a B--N dissociation energy of 34.7 kcal mol/sup -1/ and a (Hartree--Fock zero-point corrected) rotational barrier of 2.065 kcal mol/sup -1/, which is in excellent agreement with the experimental value. Analysis of the dissociation energy as a function of perturbation order indicates that terms involving triple and quadruple substitutions are required in the dissociation energy.
- Research Organization:
- Sandia National Laboratories, Livermore, California 94550
- OSTI ID:
- 5655038
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 79:6; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
AMMINES
BOND LENGTHS
BORANES
BORON COMPOUNDS
COMPLEXES
CORRELATIONS
DIMENSIONS
DIPOLE MOMENTS
DISSOCIATION ENERGY
ELECTRON CORRELATION
ELECTRONIC STRUCTURE
ENERGY
HARTREE-FOCK METHOD
LENGTH
400201* -- Chemical & Physicochemical Properties
AMMINES
BOND LENGTHS
BORANES
BORON COMPOUNDS
COMPLEXES
CORRELATIONS
DIMENSIONS
DIPOLE MOMENTS
DISSOCIATION ENERGY
ELECTRON CORRELATION
ELECTRONIC STRUCTURE
ENERGY
HARTREE-FOCK METHOD
LENGTH