Ab initio molecular orbital calculations of the vibrational frequencies of XY/sub 4//sup -n/ anions
Conference
·
OSTI ID:5034547
The vibrational frequencies of a seris of XY/sub 4//sup -n/ anions (BeF/sub 4//sup -2/, BF/sub 4//sup -/, AlF/sub 4//sup -/, MgCl/sub 4//sup -2/, and AlCl/sub 4//sup -/) have been calculated by ab initio molecular orbital theory using the 3-21G and 6-31G* basis sets. The predicted harmonic frequencies are for the most part in good agreement with the observed frequencies of these anions in molten alkali halide mixtures. At the 3-21G basis set level the average difference between the observed and predicted frequencies is 12% while at the 6-31G* basis set level the average difference is 6%. Calculations of this type may be helpful in predicting the vibrational frequencies of other anions in molten salts. 19 refs., 2 tabs.
- Research Organization:
- Argonne National Lab., IL (USA)
- DOE Contract Number:
- W-31109-ENG-38
- OSTI ID:
- 5034547
- Report Number(s):
- CONF-8510177-2; ON: DE86001817
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ALKALINE EARTH METAL COMPOUNDS
ALUMINIUM CHLORIDES
ALUMINIUM COMPOUNDS
ALUMINIUM FLUORIDES
ANIONS
BERYLLIUM COMPOUNDS
BERYLLIUM FLUORIDES
BORON COMPOUNDS
BORON FLUORIDES
CHARGED PARTICLES
CHLORIDES
CHLORINE COMPOUNDS
DATA
ENERGY LEVELS
EXCITED STATES
EXPERIMENTAL DATA
FLUORIDES
FLUORINE COMPOUNDS
HALIDES
HALOGEN COMPOUNDS
HARMONICS
HARTREE-FOCK METHOD
INFORMATION
IONS
MAGNESIUM CHLORIDES
MAGNESIUM COMPOUNDS
MOLECULAR ORBITAL METHOD
MOLTEN SALTS
NUMERICAL DATA
OSCILLATIONS
SALTS
SOLVENT PROPERTIES
VIBRATIONAL STATES
WAVELENGTHS
400201* -- Chemical & Physicochemical Properties
ALKALINE EARTH METAL COMPOUNDS
ALUMINIUM CHLORIDES
ALUMINIUM COMPOUNDS
ALUMINIUM FLUORIDES
ANIONS
BERYLLIUM COMPOUNDS
BERYLLIUM FLUORIDES
BORON COMPOUNDS
BORON FLUORIDES
CHARGED PARTICLES
CHLORIDES
CHLORINE COMPOUNDS
DATA
ENERGY LEVELS
EXCITED STATES
EXPERIMENTAL DATA
FLUORIDES
FLUORINE COMPOUNDS
HALIDES
HALOGEN COMPOUNDS
HARMONICS
HARTREE-FOCK METHOD
INFORMATION
IONS
MAGNESIUM CHLORIDES
MAGNESIUM COMPOUNDS
MOLECULAR ORBITAL METHOD
MOLTEN SALTS
NUMERICAL DATA
OSCILLATIONS
SALTS
SOLVENT PROPERTIES
VIBRATIONAL STATES
WAVELENGTHS