Multiple scattering Xcr calculations of the electronic strocture of Os0 4 are performed using various sets of atomic spheres radii. It is shown that the use Öf overlapping atomic spheres leads to a good agreement with photoelectron and eiectronic absorption spectra.
An MS Xαstudy of the potential energy surface and electronic structure of the PF4radical
✍ Scribed by Jacques Weber; Michel Geoffroy
- Publisher
- Springer
- Year
- 1977
- Tongue
- English
- Weight
- 406 KB
- Volume
- 43
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
The mfluence of stoxhlometry and bond lengths on the iomzation cnerges of tungsten and oxygen states in A,WO3 compounds IS discussed. Computation 1s achieved by meansof the relatrvlstic SCF multlple scattering X-method applied to an octahedral cluster WO$6+")-embedded macublc crystal The ION& W4f le
The O-ccntcr in CaFa is invcstisatcd by performing multiple scattcrirq Xa calculations on the (Ore)'-cluster. In agreement with cxpcrimcnt, a strong Jahn-Teller distortion of tctrqondl symmetry is prcdictcd. Finally the ground state electronic structure of the cluster is discussed.