J. Phys. IV France 7 (1997) C2-515-C2-516
Self-Consistent Field Calculations of X-Ray Emission Spectra of Surface Adsorbates and PolymersH. Agren1, L.G.M. Pettersson2, V. Carravetta3, Y. Luo4, L. Yang4 and O. Vahtras4
1 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
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