Search for dissertations about: "X-ray absorption spectra"
Showing result 1 - 5 of 80 swedish dissertations containing the words X-ray absorption spectra.
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1. X-ray spectroscopy on diatomic and cationic molecules
Abstract : X-ray spectroscopy have been used to study the electronic structure of diatomic and cationic molecules. X-ray absorption spectra of the molecular cations N2+, O2+, and CO+ have been measured. READ MORE
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2. Multimode resonant X-ray scattering of free molecules
Abstract : This thesis is focused on the role that nuclear dynamics plays in the formation of X-ray absorption (XAS) and resonant inelastic X-ray scattering (RIXS) spectra of multimode free molecules. A combined approach based on ab initio electronic structure methods and quantum nuclear wave packet dynamics is applied to two systems -- water and methanol in the gas phase. READ MORE
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3. Ab initio simulations of core level spectra : Towards an atomistic understanding of the dye-sensitized solar cell
Abstract : The main focus of this thesis is ab initio modeling of core level spectra with a high-level quantum chemical description both of the chemical interactions and of local atomic multiplet effects. In particular, the combination of calculations and synchrotron-based core-level spectroscopy aims at understanding the local structure of the electronic valence in transition metal complexes, and the details of the solvation mechanisms of electrolyte solutions, systems relevant for the dye-sensitized solar cell. READ MORE
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4. Theory of X-ray Absorption Spectra and Spin Transfer Torque
Abstract : The subjects of the thesis are theoretical first principles calculations of X-ray absorption (XA) spectra and current induced spin transfer torque. XA spectra calculated from atomic multiplet theory and from band structure calculations, based on density functional theory for La0.7Sr0.3MnO3 have been compared to experiment. READ MORE
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5. Nuclear Dynamics in X-ray Absorption and Raman Scattering
Abstract : This thesis presents theoretical studies of several x-ray spectroscopies - x-ray absorption, x-ray photoelectron emission, radiative and non-radiative resonant Raman scattering spectroscopy. The main focus point is investigating the influence of nuclear dynamics on these spectra for a variety of small molecules - naphthalene, biphenyl, ethylene, the water dimer, HCl, CO. READ MORE
