Sökning: "relativistic quantum chemistry"
Visar resultat 1 - 5 av 7 avhandlingar innehållade orden relativistic quantum chemistry.
1. Quantum and quantum-classical calculations of core-ionized molecules in varied environments
Sammanfattning : 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. LÄS MER
2. Extending relativistic linear response theory to address solvent effects
Sammanfattning : The central aim of this thesis is to derive, implement and test new methods to calculate various types of spectroscopies of compounds containing heavy elements in an aqueous environment. Methods that can target such systems have to consider the following:(i) It is crucial to take relativistic effects into account. LÄS MER
3. Traitement de l'interaction spin-orbite en chimie quantique et application à la réactivité des complexes d'actinides
Sammanfattning : The recent methodological developments and the advent of faster computers enable nowadays to investigate theoretically the chemical reactivity of heavy element complexes. As an example we can mention actinide chemistry which is involved in the separation of nuclear wastes. 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. 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
