Search for dissertations about: "RASSCF"
Found 5 swedish dissertations containing the word RASSCF.
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1. Development and Implementation of Methods in Theoretical Chemistry
Abstract : The method development research in the field of theoretical chemistry is the never ending quest for methods that are faster, gives more accurate results, and expands the possibilities. The work in this thesis is no exception to that statement. READ MORE
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2. Quantum chemical calculations of multidimensional dynamics probed in resonant inelastic X-ray scattering
Abstract : This thesis is devoted to the theoretical study of the dynamical processes induced by light-matter interactions in molecules and molecular systems. To this end, the multidimensional nuclear dynamics probed in resonant inelastic X-ray scattering (RIXS) of small molecules, exemplified by H2O (g) and H2S (g), as well as more complex molecular systems, exemplified by NH3 (aq) and kaolinite clay, are modelled. READ MORE
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3. Structure and dynamics in solution – the core electron perspective
Abstract : This thesis is based on theoretical studies of the molecular and electronic structure of solvated ions and molecules. Very detailed information of the system can be obtained from theoretical calculations, but a realistic model is dependent on an accurate computational method. READ MORE
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4. Ab initio simulations of core level spectra : Towards an atomistic understanding of the dye-sensitized solar cell
Abstract : The main focus of this thesis is ab initio modeling of core level spectra with a high-level quantum chemical description both of the chemical interactions and of local atomic multiplet effects. In particular, the combination of calculations and synchrotron-based core-level spectroscopy aims at understanding the local structure of the electronic valence in transition metal complexes, and the details of the solvation mechanisms of electrolyte solutions, systems relevant for the dye-sensitized solar cell. READ MORE
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5. Theoretical Study of the Electronic Factor in Electron Transfer Reactions
Abstract : The electronic factor D is calculated for a number of organic and biological electron transfer systems. Quantum chemical methods at different levels of accuracy are used: ab initio Hartree-Fock, broken-symmetry, and correlation-corrected methods such as multiconfigurational second-order perturbation theory, and also the semiempirical CNDO/S method for very large systems. READ MORE