Sökning: "CASPT2"
Visar resultat 1 - 5 av 11 avhandlingar innehållade ordet CASPT2.
1. Calculated Potential Energy Surfaces and Vibrational Analysis
Sammanfattning : The focus of this thesis is on the calculation of potential energy surfaces and on the study of vibrational properties. For example: - We have developed a new method for calculation of Franck-Condon factors. - We have calculated full energy surfaces of the ground (X2A’) the excited (B2A’) states of the formyl radical. LÄS MER
2. Multiconfigurational perturbation theory
Sammanfattning : The aim of the thesis is to analyze a method which describes the electron correlation in atoms and molecules. The method is based on Rayleigh-Schrödinger perturbation theory with a partitioning of the Hamiltonian into a fairly simple zeroth-order operator and a perturbation operator. LÄS MER
3. Theoretical studies of blue copper proteins
Sammanfattning : In this thesis, a critical investigation is presented about the role of mechanical strain for the electron-transfer properties of the blue copper proteins. It has been found that the structure of a realistic model complex of the oxidised blue-copper active site, optimised in vacuum with the B3LYP method, has the same trigonal cupric geometry as in the protein. LÄS MER
4. Theoretical Actinide Chemistry – Methods and Models
Sammanfattning : The chemistry of actinides in aqueous solution is important, and it is essential to build adequate conceptual models and develop methods applicable for actinide systems. The complex electronic structure makes benchmarking necessary. LÄS MER
5. Charge-transfer excitations and phtophysical properties of molecular building blocks
Sammanfattning : This thesis reports a state-of-the-art theoretical study of photophysical properties of organic charge-transfer aromatic molecules. These molecules are building blocks of molecular functional materials used in modern photonics technology and play essential roles in chemistry and biology in general. LÄS MER