Sökning: "Structure and Dynamics of Core-Excited Species"

Hittade 3 avhandlingar innehållade orden Structure and Dynamics of Core-Excited Species.

  1. 1. Structure and Dynamics of Core-Excited Species

    Författare :Oksana Travnikova; Maria Novella Piancastelli; Svante Svensson; Denis Ceolin; Pascal Lablanqui; Uppsala universitet; []
    Nyckelord :Physics; Synchrotron radiation; X-ray Photoelectron Spectroscopy XPS ; X-ray Absorption Spectroscopy XAS ; Resonant Auger Spectroscopy RAS ; Auger Electron Spectroscopy AES ; Energy-Selected Auger Electron PhotoIon COincidence ES-AEPICO ; core excitation; core ionization; linear free energy relationships LFER ; molecular-field splitting; substituent effects; nuclear dynamics; isomerization; Cl2; N2O; methane derivatives; allene; acetylacetone; Fysik;

    Sammanfattning : In this thesis we have performed core-electron spectroscopy studies of gas phase molecular systems starting with smaller diatomic, continuing with triatomic and extending our research to more complex polyatomic ones. We can subdivide the results presented here into two categories: the first one focusing on electronic fine structure and effect of the chemical bonds on molecular core-levels and the other one dealing with nuclear dynamics induced by creation of a core hole. LÄS MER

  3. 2. An X-ray Based Spectroscopic Study of Structure Influencing Electrons : Fragmentation, Ultrafast Charge Dynamics and Surface Composition

    Författare :Geethanjali Gopakumar; Olle Björneholm; Carl Caleman; Isaak Unger; Ruth Signorell; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Fragmentation; ICD; ETMD; Ultrafast electron dynamics; Surface propensity;

    Sammanfattning : The structure of biomolecules, such as proteins, is intimately connected to the function of the molecules. These structures are often studied using X-ray diffraction. However, the interaction of the X-ray photons with the molecule can excite or ionize its electrons which in turn can causes changes in the molecular structure. LÄS MER

  4. 3. Ab initio simulations of vibrational and electronic structure evaluated against K-edge resonant inelastic X-ray scattering

    Författare :Emelie Ertan; Michael Odelius; Laurent Duda; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; resonant inelastic X-ray scattering; hydrogen bonding; ultra fast dynamics; density functional theory; multi-configurational calculations; kemisk fysik; Chemical Physics;

    Sammanfattning : The work of this thesis is focused on investigation of electronic and molecular structure and dynamics a molecular species in solutions and minerals in relation to resonant inelastic X-ray scattering (RIXS). The studies have been carried out by means of quantum chemistry calculations using density functional theory (DFT) and multi-configurational methods and quantum dynamics simulations using wave packet dynamics and ab initio molecular dynamics. LÄS MER