Sökning: "core-excited state"

Visar resultat 1 - 5 av 28 avhandlingar innehållade orden core-excited state.

  1. 1. Multimode resonant X-ray scattering of free molecules

    Författare :Nina Ignatova; Victor Kimberg; Faris Gel’mukhanov; Sergey Polyutov; Hans Ågren; Piero Decleva; KTH; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; X-ray absorption spectroscopy; core-excited state; nuclear dynamic; wave-packet; resonant inelastic X-ray scattering; Franck-Condon; water; methanol; water isotopomer; pump-probe; quantum chemistry; ultrafast dissociation; Kemi; Chemistry; Physics; Fysik;

    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

  2. 2. Coupled electron-nuclear dynamics in inelastic X-ray scattering

    Författare :Rafael Carvalho Couto; Victor Kimberg; Piero Decleva; KTH; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; X-ray spectroscopy; resonant inelastic X-ray scattering; water; carbon monoxide; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    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

  3. 3. Fragmentation studies of small molecules using synchrotron radiation

    Författare :Emilio Melero García; KTH; []
    Nyckelord :Coincidence; fragmentation;

    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

  4. 4. Resonant and Non-Resonant Electron Spectroscopy of Free Molecules and Free Clusters

    Författare :Raimund Feifel; Michael Meyer; Uppsala universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; Physics; Fysik; Physics; Fysik; fysik; Physics;

    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. 5. Quantum chemical calculations of multidimensional dynamics probed in resonant inelastic X-ray scattering

    Författare :Emelie Ertan; Michael Odelius; Åsa Larson; Oriol Vendrell; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; X-ray spectroscopy; RASSCF; density functional theory; ultrafast nuclear dynamics; kemisk fysik; Chemical Physics;

    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