Sökning: "core-excited state"
Visar resultat 1 - 5 av 28 avhandlingar innehållade orden core-excited state.
Sammanfattning : 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. LÄS MER
Sammanfattning : This Thesis is devoted to theoretical and experimental studies of resonant inelastic X-ray scattering (RIXS) of carbon monoxide and water molecules. Using state-of-the-art ab initio electronic structure calculations and a time-dependent wave packet formalism, we make a complete analysis of the experimental RIXS spectra of the two molecular systems. LÄS MER
Sammanfattning : This thesis presents experimental data on the fragmentationof gas phase sulfur hexafluoride (SF6) and deutheromethane(CD4) molecules after their interaction with synchrotronradiation in the energy range of 70-200 eV. The data wasobtained using coincidence spectroscopy between energy resolvedelectrons and ions (EREICO). LÄS MER
Sammanfattning : Resonant electron spectroscopy has been performed on the diatomic molecules CO, N2 and HCl. Core-excitations were made to bound and dissociative intermediate electronic states. Fundamental interference phenomena are observed and discussed in the framework of ”X-ray Raman Scattering Theory”. LÄS MER
5. Quantum chemical calculations of multidimensional dynamics probed in resonant inelastic X-ray scattering
Sammanfattning : This thesis is devoted to the theoretical study of the dynamical processes induced by light-matter interactions in molecules and molecular systems. To this end, the multidimensional nuclear dynamics probed in resonant inelastic X-ray scattering (RIXS) of small molecules, exemplified by H2O (g) and H2S (g), as well as more complex molecular systems, exemplified by NH3 (aq) and kaolinite clay, are modelled. LÄS MER