Search for dissertations about: "double ionization potential"

Showing result 1 - 5 of 10 swedish dissertations containing the words double ionization potential.

2. 1. 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. 2. 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

5. 3. Double Inner-Shell Vacancies in Molecules

   Author : Dimitris Koulentianos; Göteborgs universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES;

   Abstract : Molecular electronic states possessing a double core-vacancy, referred to as double-core-hole (DCH) states, were predicted more than thirty years ago, to have interesting properties, which would allow one to probe matter in a much more detailed way compared to conventional single core-vacancy techniques. Though DCH states are characterized by low cross-sections compared to the dominant single-core-hole (SCH) states, which implies experimental challenges, the development of third generation synchrotron radiation (SR) facilities and X-ray free electron lasers (XFEL), in combination with advanced spectroscopy techniques, resulted recently in a significant number of scientific works reporting on the observation of different types of DCH states. READ MORE

6. 4. Ultra-fast dynamics in atoms and molecules during photoionization: from attoseconds to femtoseconds

   Author : Erik Månsson; Synkrotronljusfysik; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; photoelectron spectroscopy; momentum imaging; coincident detection; correlation; direct double ionization; Born–Oppenheimer approximation; high harmonics; synchrotron radiation; Fysicumarkivet A:2014:Månsson;

   Abstract : Treating the correlated behaviour of multiple particles is challenging for both theory and experiment. This thesis reports on a variety of experimental investigations aiming to advance the understanding of fundamental processes in atoms and molecules: double ionization, isomerization and dissociation. READ MORE

7. 5. Quantum mechanical studies of ionization and electron transfer in diatomic systems : O2 and H+ + H-

   Author : Michael Stenrup; Hans Ågren; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Biochemistry; Biokemi;

   Abstract :   The present thesis is based upon two papers concerning the core-valence double onization of molecular oxygen and mutual neutralization of H+ and H- ions at low collision energies. The former of these processes has been studied for the first time using a magnetic bottle time-of-ight electron coincidence spectrometer in combination with ab initio electronic structure calculations. READ MORE