| Numéro |
J. Phys. IV France
Volume 7, Numéro C2, Avril 1997
Proceedings of the 9th International Conference on X-Ray Absorption Fine Structure
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|---|---|---|
| Page(s) | C2-519 - C2-520 | |
| DOI | https://doi.org/10.1051/jp4/1997079 | |
Proceedings of the 9th International Conference on X-Ray Absorption Fine Structure
J. Phys. IV France 7 (1997) C2-519-C2-520
DOI: 10.1051/jp4/1997079
1 Istituto di Chimica Quantistica ed Energetica Molecolare del C.N.R., Via Risorgimento 35, 56100 Pisa, Italy
2 IFM, Linköping University, 58183 Linköping, Sweden
3 FYSIKUM, University of Stockholm, Box 6730,11385 Stockholm, Sweden
© EDP Sciences 1997
J. Phys. IV France 7 (1997) C2-519-C2-520
DOI: 10.1051/jp4/1997079
Ab-initio Static Exchange Calculations of Shake-Up Spectra of Molecules and Surface Adsorbates
V. Carravetta1, L. Yang2, O. Vahtras2, H. Àgren0 and L.G.M. Pettersson31 Istituto di Chimica Quantistica ed Energetica Molecolare del C.N.R., Via Risorgimento 35, 56100 Pisa, Italy
2 IFM, Linköping University, 58183 Linköping, Sweden
3 FYSIKUM, University of Stockholm, Box 6730,11385 Stockholm, Sweden
Abstract
An ab initio approach to core electron shake spectra based on the sadden approximation and on a direct implementation
of the static-exchange (STEX) method is reviewed. It employs appropriately spin-coupled two-hole potentials for the
various shake-up/shake-off channels and is far extendable in the number of atoms treated,'in the dimension of the one-particle
basis set and in the spectral range. Using cluster modelling it has been implemented for shake spectra of molecules adsorbed
on surfaces, while considering oligomers of increasing size it can be used<to model the shake spectra of polymers. Applications
of the method to shake spectra of several systems are discussed: CO chemisorbed on Cu(100), H2CO, C2H4, and aniline.
© EDP Sciences 1997