Time-dependent molecular properties are important for the experimental characterization of molecular materials. We show how these properties can be calculated, for optical and x-ray frequencies, using novel quantum chemical methods. For xray absorption there are important relativistic effects appearing, due to the high velocity electrons near the atomic nuclei. These effects are treated rigorously within the four-component static exchange approximation. We also show how electron correlation can be taken into account in the calculation of x-ray absorption spectra, in time-dependent density functional theory based on the complex polarization propagator approach. The methods developed have been applied to systems of experimental interest|molecules in the gas phase and adsorbed on metal surfaces. The effects of molecular vibrations have been take into account both within and beyond the harmonic approximation.
| Identifer | oai:union.ndltd.org:UPSALLA1/oai:DiVA.org:liu-10125 |
| Date | January 2007 |
| Creators | Ekström, Ulf |
| Publisher | Linköpings universitet, Beräkningsfysik, Linköpings universitet, Tekniska högskolan, Institutionen för fysik, kemi och biologi |
| Source Sets | DiVA Archive at Upsalla University |
| Language | English |
| Detected Language | English |
| Type | Doctoral thesis, comprehensive summary, info:eu-repo/semantics/doctoralThesis, text |
| Format | application/pdf |
| Rights | info:eu-repo/semantics/openAccess |
| Relation | Linköping Studies in Science and Technology. Dissertations, 0345-7524 ; 1131 |
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