AB INITIO molecular orbital studies of some high temperature metal halide complexes. [300/sup 0/--500/sup 0/C]
The use of ab initio molecular orbital calculations to aid in the characterization, i.e., structures and energies, of metal halide complexes present in high temperature salt vapors has been investigated. Standard LCAO-SCF methods were used and calculations were carried out using the minimal STO-3G basis set. The complexes included in this study were Al/sub 2/F/sub 6/, Al/sub 2/Cl/sub 6/, AlF/sub 3/ NH/sub 3/, AlCl/sub 3/ NH/sub 3/, and AlF/sub 3/ N/sub 2/. The Al/sub 2/X/sub 6/ complexes are found to have D/sub 2h/ symmetry in agreement with most experimental results. A planar form was found to be considerably higher in energy. The AlX/sub 3/ NH/sub 3/ complexes are found to have C/sub 3v/ symmetry with a small barrier to rotation about the Al-N axis. The AlF/sub 3/ N/sub 2/ complex is found to be weakly bound together with a binding energy of -8.2 kcal/mole at the STO-3G level.
- Research Organization:
- Argonne National Lab., IL (USA)
- DOE Contract Number:
- W-31109-ENG-38
- OSTI ID:
- 6426873
- Report Number(s):
- CONF-780941-7
- Country of Publication:
- United States
- Language:
- English
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ALUMINIUM CHLORIDES
ALUMINIUM COMPOUNDS
ALUMINIUM FLUORIDES
AMMONIUM COMPOUNDS
BINDING ENERGY
CHLORIDES
CHLORINE COMPOUNDS
COMPLEXES
DENSITY
ENERGY
FLUIDS
FLUORIDES
FLUORINE COMPOUNDS
GASES
HALIDES
HALOGEN COMPOUNDS
MATHEMATICAL MODELS
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
NITROGEN COMPLEXES
PHYSICAL PROPERTIES
SALINITY
VAPORS