Sökning: "multi-configurational calculations"
Hittade 3 avhandlingar innehållade orden multi-configurational calculations.
1. Ab initio simulations of vibrational and electronic structure evaluated against K-edge resonant inelastic X-ray scattering
Sammanfattning : The work of this thesis is focused on investigation of electronic and molecular structure and dynamics a molecular species in solutions and minerals in relation to resonant inelastic X-ray scattering (RIXS). The studies have been carried out by means of quantum chemistry calculations using density functional theory (DFT) and multi-configurational methods and quantum dynamics simulations using wave packet dynamics and ab initio molecular dynamics. LÄS MER
2. Combined Quantum Mechanical and Molecular Dynamics study of paramagnetic complexes : Towards an understanding of electronic spin relaxation
Sammanfattning : The prime objectives of contrast agents in Magnetic Resonance Imaging (MRI) is to accelerate the relaxation rate of the solvent water protons in the surrounding tissue. Paramagnetic relaxation originates from dipole-dipole interactions between the nuclear spins and the fluctuating magnetic field induced by unpaired electrons. LÄS MER
3. Quantum Nuclear Dynamics in Resonant X-ray Scattering of Gas-Phase and Liquid Systems
Sammanfattning : This thesis focuses on the role of the nuclear degrees of freedom in X-ray induced molecular processes. An important part of it is devoted to establishing theoretical principles to model and interpret high-resolution resonant X-ray scattering experiments in gases and liquids. LÄS MER