Electronic structure of ferrocyanide ion calculated by the SCF Xα-scattered wave generalized partitioning method
✍ Scribed by Kazunori Watari; JoséR. Leite
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 94 KB
- Volume
- 44
- Category
- Article
- ISSN
- 0038-1098
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📜 SIMILAR VOLUMES
The SCF Xa SW method can be used to obtain uniquely all the multiplets arising from the did transitions in the square planar metal complex PtCI\*-4 . The agreement with the expcrimcntzl absorption spectrum and the singlet transition assignments in the region = 3.0-4.5 eV is exccllcnt.
It Ius recently been established that physiul realism of the resu!ts can be irnprov-d within the framework of the self-consistent statist&l exctiange multiple scattering wave method if the atomic spheres are allowed to overkp. Here we report that by semi-empirically adjust% the overlap of the atomic
## Photoionization, X-ray emission and UV excitation energies are calculated for SiOa by the SCF Xcc method and the transition-state procedure. In all cases agreement between calculation and experiment is good. The SiOz-cluster is found to be adequntc for describing localized excitations in quartz