| Issue |
J. Phys. IV France
Volume 7, Number C2, Avril 1997
Proceedings of the 9th International Conference on X-Ray Absorption Fine Structure
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| Page(s) | C2-515 - C2-516 | |
| DOI | https://doi.org/10.1051/jp4/1997076 | |
J. Phys. IV France 7 (1997) C2-515-C2-516
DOI: 10.1051/jp4/1997076
Self-Consistent Field Calculations of X-Ray Emission Spectra of Surface Adsorbates and Polymers
H. Agren1, L.G.M. Pettersson2, V. Carravetta3, Y. Luo4, L. Yang4 and O. Vahtras41 FM, Linköping University, 58183 Linköping, Sweden
2 FYSIKUM, University of Stockholm, Box 6730,11385 Stockholm, Sweden
3 Istituto di Chimica Quantistica del CNR., Via Risorgimento 35, 56100 Pisa, Italy
4 IFM, Linköping University, 58183 Linköping, Sweden
Abstract
We use modem self-consistent field methods for simulating X-ray emission spectra of surface adsorbates and
polymers. Energies and intensities are computed from separately optimized wave functions with full core hole relaxation, where
the surfaces and polymers axe modelled by, respectively, clusters and oligomers. X-ray intensities are evaluated both from
tie relaxed wave functions and from ground state frozen orbitals in order to test the validity of the local selection- and the
initial and final state rules, and, in the polymer case, to test band theory versus exciton theory interpretations of X-ray emission
spectra. We review examples of calculations on surface adsorbates (CO/Cu(100) and C6H6/Cu(100)) and polymers (the polyene
stquence).
© EDP Sciences 1997