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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

Theoretical studies of EPR parameters of spin-labels incomplex environments

Frecus, Bogdan January 2013 (has links)
This thesis encloses quantum chemical calculations performed in the framework of density functional response theory for evaluating electron paramagnetic resonance (EPR) spin Hamiltonian parameters of various spin-labels in different environments. These parameters are the well known electronic g-tensor and the nitrogen hyperfine coupling constants, which are extensively explored in this work for various systems. A special attention was devoted to the relationships that form between the structural and spectroscopic properties that can be accounted for as an environmental inuence. Such environmental effects were addressed either within a fully quantum mechanical formalism, involving simplified model structures that still capture the physical properties of the extended system, or by employing a quantum mechanics/molecular mechanics (QM/MM) approach. The latter implies that the nitroxide spin label is treated quantum mechanically, while the environment is treated in a classical discrete manner, with appropriate force fields employed for its description. The state-of- the art techniques employed in this work allow for an optimum accounting of the environmental effects that play an important role for the behaviour of EPR properties of nitroxides spin labels. One achievement presented in this thesis includes the first theoretical con_rmation of an empirical assumption that is usually made for inter-molecular distance measurement experiments in deoxyribonucleic acid (DNA), involving pulsed electron-electron double resonance (PELDOR) and site-directed spin labeling (SDSL) techniques. This refers to the fact that the EPR parameters of the spin-labels are not affected by their interaction with the nucleobases from which DNA is constituted. Another important result presented deals with the inuence of a supramolecular complex on the EPR properties of an encapsulated nitroxide spin-label. The enclusion complex affects the hydrogen bonding topology that forms around the R2NO moiety of the nitroxide. This, on the other hand has a major impact on its structure which further on governs the magnitude of the spectroscopic properties. The projects and results presented in this thesis offer an example of successful usage of modern quantum chemistry techniques for the investigation of EPR parameters of spin-labels in complex systems. / <p>QC 20130318</p>
2

Breit-Pauli Atomic Structure Calculations for Si III

Griffin, Christine D 16 December 2016 (has links)
Theoretical study of energy levels, oscillator strengths, transition probabilities, and lifetimes of Si III lines has been reported in this thesis. These atomic parameters are required for the interpretation of emission and absorption lines of Si III and for the modeling of astrophysical plasmas including Galactic High Velocity Clouds (HVCs), the Sun, and white dwarf stars. We used Hartree-Fock (HF) and Multiconfiguration Hartree-Fock (MCHF) methods in our calculations. We have considered 58 levels of the 3s2, 3s3p, 3p2, 3s3d, 3s4s, 3s4p, 3s4d, 3s4f, 3s5s, 3s5p, 3s5d, 3s6s, and 3s5f configurations. The relativistic corrections are included in Breit-Pauli approximation by using one-body Darwin, mass correction, spin-orbit operators, and two-body spin-other-orbit and spin-spin operators. The results have been compared with previous theoretical results and available experimental data, and generally a good agreement is found.
3

High-Accuracy Atomic Calculations for Plasma Opacities

Zhao, Lianshui 23 October 2019 (has links)
No description available.
4

Spectroscopie X d'ions très chargés et niveaux d'énergie de l'hydrogène pionique

Schlesser, Sophie 12 June 2009 (has links) (PDF)
Nous abordons trois sujets concernant la physique des atomes. Le premier sujet présente une nouvelle méthode d'analyse de spectres X des ions d'argon, de soufre et de chlore très chargés (2 à 4 électrons), dans le cadre d'une expérience située à l'Institut Paul Scherrer utilisant un spectromètre à cristal courbe. Elle s'appuie sur la reproduction de l'expérience à l'aide d'une simulation basée sur le tracé de rayons, ce qui permet de reproduire le lien entre spectres et énergies de transitions. Nous expliquons comment l'agencement géométrique des rayons X réfléchis par le cristal donne lieu au raies de transitions détectées. Nous présentons les caractéristiques du spectromètre. Nous expliquons la méthode d'analyse ; nous démontrons que la prise en compte de la répartition d'intensité de la source est essentielle et nous établissons la liste des paramètres critiques entrant en jeu. Enfin, nous établissons la liste des résultats et les comparons aux autres valeurs expérimentales et aux valeurs théoriques. Le second sujet présente la mise en place sur une source à plasma située à Jussieu au Laboratoire Kastler Brossel d'un spectromètre à deux cristaux plans dans le but d'obtenir des valeurs absolues pour les transitions ayant lieu dans des ions très chargés. Nous expliquons le principe fondamental, nous abordons la question de l'analyse des données, nous détaillons ensuite les caractéristiques techniques en présentant les étapes de l'élaboration de ce spectromètre et enfin nous présentons les premiers résultats. Le dernier sujet porte sur les calculs de QED des niveaux d'énergies de l'hydrogène pionique, qui est un atome exotique constitué d'un proton et d'un pion. Le pion est de masse et de taille comparable à celle du proton, et de spin nul. C'est également un hadron, c'est-à-dire une particule capable d'interagir avec le proton via l'interaction forte. Nous expliquons comment la détermination théorique de la contribution électromagnétique aux niveaux d'énergies, associée aux résultats expérimentaux obtenus à l'institut Paul Scherrer permet de déduire les valeurs des longueurs de diffusions hadroniques, pour lesquelles les prévisions théoriques issues de différents points de vues sont en désaccord. Nous présentons ensuite les calculs où les particularités du système entrent en jeu et enfin nous illustrons l'influence de nos résultats sur les valeurs des longueurs de diffusions.
5

Breit-Pauli Hamiltonian and Molecular Magnetic Resonance Properties

Manninen, P. (Pekka) 02 October 2004 (has links)
Abstract In this thesis, the theory of static magnetic resonance spectral parameters of nuclear magnetic resonance (NMR) and electron spin resonance (ESR) spectroscopy is investigated in terms of the molecular Breit-Pauli Hamiltonian, which is obtained from the relativistic Dirac equation via the Foldy-Wouthuysen transformation. A leading-order perturbational relativistic theory of NMR nuclear shielding and spin-spin coupling tensors, and ESR electronic g-tensor, is presented. In addition, the possibility of external magnetic-field dependency of NMR parameters is discussed. Various first-principles methods of electronic structure theory and the role of one-electron basis sets and their performance in magnetic resonance properties in terms of their completeness profiles are discussed. The presented leading-order perturbational relativistic theories of NMR nuclear shielding tensors and ESR electronic g-tensors, as well as the theory of the magnetic-field dependent NMR shielding and quadrupole coupling are evaluated using first-principles wave function and density-functional theories.

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