| Numéro |
J. Phys. Colloques
Volume 47, Numéro C8, Décembre 1986
EXAFS and Near Edge Structure IV
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|
|---|---|---|
| Page(s) | C8-597 - C8-602 | |
| DOI | https://doi.org/10.1051/jphyscol:19868112 | |
EXAFS and Near Edge Structure IV
J. Phys. Colloques 47 (1986) C8-597-C8-602
DOI: 10.1051/jphyscol:19868112
1 EMBL Outstation Hamburg, C/o DESY, Notkestrasse 85, D-2000 Hamburg, F.R.G.
2 and Department of Physics, University of Warwick, GB-Coventry CVA 7AL, Great-Britain
3 Laboratori Nazionali di Frascati, Istituto Nazionale di Fisica Nucleare, I-00044 Frascati, Italy
J. Phys. Colloques 47 (1986) C8-597-C8-602
DOI: 10.1051/jphyscol:19868112
PROGRESS IN SCF-SW-XALPHA AB INITIO XANES CALCULATIONS FOR CHROMIUM HEXACARBONYL BASED ON GENERAL NON-MUFFIN-TIN POTENTIALS
D.L. FOULIS1, 2, R.F. PETTIFER1, 2 et C.R. NATOLI31 EMBL Outstation Hamburg, C/o DESY, Notkestrasse 85, D-2000 Hamburg, F.R.G.
2 and Department of Physics, University of Warwick, GB-Coventry CVA 7AL, Great-Britain
3 Laboratori Nazionali di Frascati, Istituto Nazionale di Fisica Nucleare, I-00044 Frascati, Italy
Abstract
We describe progress towards the performance of SCF-SW-Xalpha calculations of photo-absorption cross-sections based on the theory of Natoli et al. for non-muffin-tin potentials. A crucial requirement is the accurate modelling of the electron-molecule potential using spherical harmonic expansions. We describe how this has been achieved and what difficulties are encountered. In the particular case of our model compound, chromium hexacarbonyl, we show what muffin-tin calculations produce and show that we may expect significant improvements from a non-muffin-tin calculation. Finally, we comment on the programming problems involved in these computations.