Relativistic corrections to the properties of the alkali fluorides
โ Scribed by Kenneth G. Dyall; Harry Partridge
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 256 KB
- Volume
- 206
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
Relativistic corrections to the bond lengths, dissociation energies and harmonic frequencies of RF, RbF and CsF have been obtained at the self-consistent field level by dissociating to ions. The relativistic corrections to the bond lengths, harmonic frequencies and dissociation energies to the ions are very small, due to the ionic nature of these molecules and the similarity of the relativistic and nonrelativistic ionic radii.
๐ SIMILAR VOLUMES
Reche values have been dclermined for the binding energies of the outer elecuonic bands of Ihe alN.i fluorides using 40.81 eV uluaviolct photoelectron spectroscopy. An approximate difference of 1.1(l) eV belween experimental and Born model binding enclgin is attributed to polarization effects which
The relativistic Tamm-Dancoff approximation method is formulated, and is tested on the C2,-formaldehyde. The vertical excitation energies, the zero-fieldsplitting parameters, and the radiative lifetimes are ca!cuIated, and are compared with the experimental data.