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
On the use of overllapping spheres in the SCF Xα scattered-wave method
✍ Scribed by N. Rösch; W.G. Klemperer; K.H. Johnson
- Publisher
- Elsevier Science
- Year
- 1973
- Tongue
- English
- Weight
- 609 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
The binding energy of Cl2 is calculated within the Xcu and Xc@ exchange approximations. It is demonstrated how sensitive the statistical total energy is to some exchange parameters.
## A representative SCF Xa calculanon IS presented for ClO, usmg dummy spheres III an attempt to unprove the formal mterspherc region where the potential IS taken to be a constant. Such spheres appear to have mimmal effect on all derrved quantltles, howeber.
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.
## 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
It is shown that essential Features of the band structure of a. covalent crystal, as silicon, emerge in the level scheme of a cluster calculation utilizing the SCF Xa scattered wave method. 'The model cluster was terminated by a layer of saturating atoms to take care or the dangling bonds and the po