Sökning: "hyperfine parameters"

Visar resultat 1 - 5 av 20 avhandlingar innehållade orden hyperfine parameters.

  1. 1. Augmented Planewaves, Developments and Applications to Magnetism

    Författare :Elisabeth Sjöstedt; Ruqian Wu; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; First principles electronic structure calculations; augmented planewaves; non-collinear magnetism; in-plane magnetic anisortopy; hyperfine parameters; Fysik; Physics; Fysik; fysik; Physics;

    Sammanfattning : The present thesis concerns method development and applications in the field of first principles electronic structure calculations.Augmented planewaves combine the simple planewaves with exact solutions of the Schrödinger equation for a spherical potential. LÄS MER

  3. 2. Computational Atomic Structures Toward Heavy Element Research

    Författare :Sacha Schiffmann; Matematisk fysik; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Atoms; electron correlation; relativity; Quantum mechanics; calculations; natural orbitals; isotope shifts; hyperfine structures; transition parameters; Landé g factor; Fysicumarkivet A:2021:Schiffmann;

    Sammanfattning : We are interested in complex electronic structures of various atomic and ionics systems. We use an ab initioapproach, the multiconfigurational Dirac-Hartree-Fock (MCDHF), to compute atomic structures and properties. LÄS MER

  4. 3. Density functional studies of EPR and NMR parameters of paramagnetic systems

    Författare :Lyudmyla G. Telyatnyk; Olav Vahtras; Martin Kaupp; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; spin-restricted DFT; restricted-unrestricted approach; EPR spin Hamiltonian parameters; NMR spin Hamiltonian parameters; Bioorganic chemistry; Bioorganisk kemi;

    Sammanfattning : Experimental methods based on the magnetic resonance phenomenon belong to the most widely used experimental techniques for investigations of molecular and electronic structure. The difficulty with such experiments, usually a proper interpretation of data obtained from high-resolution spectra, opens new challenges for pure theoretical methods. LÄS MER

  5. 4. Magnetic Resonance Parameters of Radicals Studied by Density Functional Theory Methods

    Författare :Lyudmyla Telyatnyk; KTH; []
    Nyckelord :electronic g-tensor; hyperfine coupling constant; nuclear shielding tensor; spin restricted DFT; restricted-unrestricted appoach;

    Sammanfattning : The recent state of art in the magnetic resonance area putsforward the electron paramagnetic resonance, EPR, and nuclearmagnetic resonance, NMR, experiments on prominent positions forinvestigations of molecular and electronic structure. A mostdifficult aspect of such experiments is usually the properinterpretation of data obtained from high-resolution spectra,that, however, at the same time opens a great challenge forpure theoretical methods to interpret the spectral features. LÄS MER

  7. 5. Atomic Electrons as Sensitive Probes of Nuclear Properties and Astrophysical Plasma Environments : A Computational Approach

    Författare :Asimina Papoulia; Matematisk fysik; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Fysicumarkivet A:2021:Papoulia; Computational atomic structure; Relativistic atomic theory; Transition probabilities; Abundance analysis; Landé g­-factors; Hyperfine structure; Nuclear quadrupole moments; Isotope shift; Field shift; Nuclear deformation;

    Sammanfattning : This thesis deals with the relativistic modeling of atoms and ions. To interpret the stellar spectra and gain more insight from astrophysical observations, the underlying processes that generate the spectra need to be well understood and described. LÄS MER