Search for dissertations about: "AB INITIO SPECTROSCOPY"

Showing result 1 - 5 of 65 swedish dissertations containing the words AB INITIO SPECTROSCOPY.

  2. 1. New Electrolyte Materials for Lithium Batteries and Fuel Cells - an ab initio and vibrational spectroscopy study

    Author : Henrik Markusson; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; IR spectroscopy; lithium salts; Raman spectroscopy; ab initio calculations; electron structure calculations; protic ionic liquids; electrolytes;

    Abstract : In order to reduce our fossil based energy consumption there is an urge for new energy storage and conversion devices such as lithium batteries and fuel cells for more efficient energy use. The heart of these devices is an ion conducting electrolyte which needs to provide high performance at low cost. READ MORE

  4. 2. Ab initio simulations of core level spectra : Towards an atomistic understanding of the dye-sensitized solar cell

    Author : Ida Josefsson; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; multiconfigurational quantum chemistry; CASSCF calculations; core-level spectroscopy; x-ray photoelectron spectroscopy; x-ray absorption; resonant x-ray scattering; dye solar cells; transition metals; kemisk fysik; Chemical Physics;

    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

  5. 3. Mechanisms of Anion Reactions from the lab to ionospheres

    Author : Fredrik Lindén; Wolf D. Geppert; Henrik Cederquist; Henning Zettergren; Einar Uggerud; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; ab initio; anion; complex molecules; cross section; electron transfer; heavy ions; ionosphere; nitriles; quantum chemistry; spectroscopy; kemisk fysik; Chemical Physics;

    Abstract : A multitude of heavy neutral and ionic molecules have been discovered by the Cassini Plasma Spectrometer in the ionosphere of Saturn's largest moon Titan. However, only three cyano anions were explicitly identified there, namely CN-, C3N- and C5N-. READ MORE

  6. 4. Photoelectron Spectroscopy on Atoms, Molecules and Clusters : The Geometric and Electronic Structure Studied by Synchrotron Radiation and Lasers

    Author : Torbjörn Rander; Olle Björneholm; Gunnar Öhrwall; Maxim Tchaplyguine; Matthias Neeb; Uppsala universitet; []
    Keywords : Atomic and molecular physics; Free clusters; Electron spectroscopy; Doped clusters; Laser excitation; Alkali metals; Electronic structure; Geometric structure; X-ray photoelectron spectroscopy XPS ; Resonant Auger spectroscopy RAS ; Near-threshold x-ray absorption fine structure NEXAFS ; Ultraviolet photoelectron spectroscopy UPS ; Detuning; Ultra-fast dissociation UFD ; Sodium; Potassium; Oxygen; Bromomethane; Argon; Xenon; Krypton; Molecular field splitting; Core hole lifetime; Core excitation; Atom- och molekylfysik;

    Abstract : Atoms, molecules and clusters all constitute building blocks of macroscopic matter. Therefore, understanding the electronic and geometrical properties of such systems is the key to understanding the properties of solid state objects. READ MORE

  7. 5. Vibrational Spectroscopy of Surface Adsorbates on Metal Surfaces. Experiments and Calculations

    Author : Ragnar K Ásmundsson; Kemisk fysik; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; ab initio electronic structure calculations; Fermi resonance; vibrational spectroscopy; Reflection absorption infrared spectroscopy; Fourier transform infrared spectroscopy; Cu 100 and W 110 single crystal surfaces; Physics; Fysik;

    Abstract : This work deals with a detailed analysis of the vibrational spectra of methoxy (CH3O-) and ethoxy (CH3CH2O-) on W(110) and Cu(100) single crystal surfaces. By using theoretical ab initio quantum mechanical modeling, it is demonstrated that an unprecedented quantitative understanding of the vibrational frequencies of a surface adsorbate can be obtained. READ MORE