Theoretical studies on the physical properties and bonding of the 5d metal hexafluorides using the multiple scattering X. cap alpha. technique
Nonrelativistic overlapping spheres X..cap alpha.. multiple scattering OSMSX..cap alpha.. calculations have been performed on the 5d heavy metal hexafluorides MF/sub 6/, where M = W, Re, Os, Ir, Pt, and Au, and on MoF/sub 6/ and SF/sub 6/. With the aid of these calculations a consistent interpretation of the ionization potentials (IPs), electron affinities (EAs), and charge transfer (CT) electronic absorption bands for these molecules is obtained. The calculations are also shown to be successful in interpreting molecular properties related to the charge-density distributions. The method is found to be very useful in predicting trends in all the properties across the 5d series. Relativistic effects are discussed, and for the EAs it is found necessary to take into account these effects. After a semiempirical correction factor of approx. 1.0 eV, deduced from the molecular spin-orbit coupling constants is applied, the EAs are found to agree well with the most recent experimental estimates.
- Research Organization:
- Univ. of Tennessee, Knoxville
- OSTI ID:
- 5051567
- Journal Information:
- J. Am. Chem. Soc.; (United States), Vol. 102:13
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
GOLD FLUORIDES
BINDING ENERGY
PHYSICAL PROPERTIES
IRIDIUM FLUORIDES
MOLYBDENUM FLUORIDES
OSMIUM FLUORIDES
PLATINUM FLUORIDES
RHENIUM FLUORIDES
SULFUR FLUORIDES
TUNGSTEN FLUORIDES
ENERGY
FLUORIDES
FLUORINE COMPOUNDS
GOLD COMPOUNDS
HALIDES
HALOGEN COMPOUNDS
IRIDIUM COMPOUNDS
MOLYBDENUM COMPOUNDS
OSMIUM COMPOUNDS
PLATINUM COMPOUNDS
RHENIUM COMPOUNDS
RHENIUM HALIDES
SULFUR COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
TUNGSTEN COMPOUNDS
400201* - Chemical & Physicochemical Properties