Sökning: "hyperfine coupling tensor"
Visar resultat 1 - 5 av 6 avhandlingar innehållade orden hyperfine coupling tensor.
1. Theoretical calculations of heavy atom effects in magnetic resonance spectroscopy
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. Magnetic Resonance Parameters of Radicals Studied by Density Functional Theory Methods
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. Optical and Magnetic Properties of Copper(II) Compounds
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. Density Functional Response Theory with Applications to Electron and Nuclear Magnetic Resonance
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. Density functional studies of EPR and NMR parameters of paramagnetic systems
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