Sökning: "hyperfine coupling tensor"

Visar resultat 1 - 5 av 6 avhandlingar innehållade orden hyperfine coupling tensor.

  1. 1. Theoretical calculations of heavy atom effects in magnetic resonance spectroscopy

    Författare :Corneliu I. Oprea; Hans Ågren; Patrik Norman; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; nuclear spin-spin coupling tensor; nuclear shielding tensor; heavy atom effect; hyperfine coupling tensor; restricted-unrestricted approach; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : This thesis presents quantum chemical calculations, applications of the response function formalism recently implemented within the framework of density functional theory (DFT) by our research group. The purpose of the calculations is to assess the performance of this perturbative approach to determining heavy atom effects on magnetic resonance parameters. LÄS MER

  2. 2. 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

  3. 3. Optical and Magnetic Properties of Copper(II) Compounds

    Författare :Katia Júlia de Almeida; Olav Vahtras; Santiago Alvarez; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Bioengineering; Bioteknik;

    Sammanfattning : This thesis encloses quantum chemical calculations and applications of a response function formalism recently implemented within the framework of density functional theory. The optical and magnetic properties of copper(II) molecular systems are the main goal of this work. LÄS MER

  4. 4. Density Functional Response Theory with Applications to Electron and Nuclear Magnetic Resonance

    Författare :Corneliu I. Oprea; Olav Vahtras; Antonio Rizzo; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; biochemistry; molecular physics; computer science; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : This thesis presents quantum chemical calculations, applications of the response function formalism recently implemented within the framework of density functional theory by our research group. The purpose of the calculations is to assess the performance of this perturbative approach to determining heavy atom effects on magnetic resonance parameters. LÄS MER

  5. 5. 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