Search for dissertations about: "core ionization"

Showing result 6 - 10 of 49 swedish dissertations containing the words core ionization.

  2. 6. Quantum and quantum-classical calculations of core-ionized molecules in varied environments

    Author : Tuomas Löytynoja; Hans Ågren; Jukka Tulkki; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Electron spectroscopy; UPS; XPS; photodissociation; binding energy; ionization potential; computational; electronic structure; self-consistent field; DFT; QM MM; gas phase; liquid; solution; physisorption; metallic surface; polymer; charge transfer; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Abstract : Computational quantum chemistry methods have been applied in two particular cases: to provide insight to photoionization induced fragmentation of HgBr2 and HgCl2 molecules, and to study core-electron binding energies and chemical shifts of molecules in liquid, surface adsorbed and polymeric environments in the framework of quantum mechanics/molecular mechanics (QM/MM). In the photodissociation studies the computational work is based on the relativistic Dirac equation as the systems present strong spin-orbit interaction affecting the fragmentation processes. READ MORE

  4. 7. Dissociation dynamics of highly excited molecules: Theory and Experiment

    Author : Shabnam Oghbaie; Synkrotronljusfysik; []
    Keywords : Molecular dissociation; core-electron excitation; double ionization; femtoseconds molecular dynamics; Isomerization; symmetry breaking; momentum imaging; site-selective dissociation; butadiene; cyclopropane; nuclear dynamics; Auger decay;

    Abstract : This thesis presents studies on dissociation of two model molecules: Butadiene and Cyclopropane. Tunable synchrotron radiation was used to ionize or excite the molecules in the gas phase, and the momentum correlation of the resulting fragment ions were measured using a 3D momenta coincident ion spectroscopy. READ MORE

  5. 8. Solvent–Solute Interaction : Studied by Synchrotron Radiation Based Photo and Auger Electron Spectroscopies

    Author : Wandared Pokapanich; Olle Björneholm; Gunnar Öhrwall; Maxim Tchaplyguine; Arnaldo Naves de Brito; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Interatomic Coulombic Decay; ICD; Auger electron spectroscopy; AES; X-ray photoelectron spectroscopy; XPS; Ultra-violet spectroscopy; UPS; localized; delocalized; double ionization potential; DIP; two hole; final states; Water; H2O; Potassium chloride; KCl; Calcium chloride; CaCl2; Ammonium; NH4; Core hole; clock; lifetime; solvated; ion; alkali; halide; Coster Kronig; MAX-lab; BESSY; Liquid physics; Vätskefysik; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : Aqueous solutions were studied using photoelectron and Auger spectroscopy, based on synchrotron radiation and a liquid micro-jet setup. By varying the photon energy in photoelectron spectra, we depth profiled an aqueous tetrabutylammonium iodide (TBAI) solution. READ MORE

  6. 9. Probing molecular adsorbates with core level spectroscopies : Electronic structure and bonding models

    Author : Alexander Föhlisch; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; Fysik; Physics; Fysik; fysik; Physics;

    Abstract : Resonantly excited X-ray emission spectroscopy has been applied to study the valence electronic structure of molecular adsorbates in an atom specific and orbital symmetry selective manner. In combination with ab initio cluster calculations, electronic structure and bonding models have been derived. READ MORE

  7. 10. Core Level Spectroscopy of Water and Ice

    Author : Dennis Nordlund; Anders Nilsson; Martin Wolf; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; x-ray adsorption spectroscopy; photoemission spectroscopy; x-ray photoelectron spectroscopy; platinum; x-ray emission spectroscopy; density functional theory; hydrogen-bonded; H-bond; water; ice; electronic structure; excited state dynamics; proton dynamics; water adsorption; liquid water; Physics; Fysik;

    Abstract : A core level spectroscopy study of ice and water is presented in this thesis. Combining a number of experiments and spectrum calculations based on density functional theory, changes in the local valence electronic structure are shown to be sensitive to the local H-bonding configurations. READ MORE