Search for dissertations about: "CASPT2"

Showing result 1 - 5 of 11 swedish dissertations containing the word CASPT2.

  2. 1. Calculated Potential Energy Surfaces and Vibrational Analysis

    Author : Niclas Forsberg; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Benzene; HCO; NEMO; Imaginary Level Shift; Double Harmonic Approximation; Potential Energy Surface; CASPT2; Franck-Condon Factors; CASSCF; p-Benzosemiquinone; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi;

    Abstract : 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. READ MORE

  4. 2. Multiconfigurational perturbation theory

    Author : Kerstin Andersson; Karlstads universitet; []
    Keywords : Electron correlation; CASSCF; multiconfigurational second-order perturbation theory; CASPT2; ozone; C; N; O; F; Si; P; S; Cl; Ni; benzene; pyridine; pyrazine; pyrimidine; pyridazine; s-triazine; electric properties; excited states; spectroscopic data;

    Abstract : 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. READ MORE

  5. 3. Theoretical studies of blue copper proteins

    Author : Mats H M Olsson; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; metal-thiolate bonds; axial ligation; electron transfer proteins; reduction potential; reorganisation energy; Cu II ; Cu I ; strain; Induced-rack theory; Entatic state theory; cytochrome c oxidase; CuA; nitrite reductase; azurin; Blue copper proteins; plastocyanin; B3LYP; CASPT2; Soil Science; agricultural hydrology; Lantbrukshydrologi; marklära;

    Abstract : 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. READ MORE

  6. 4. Theoretical Actinide Chemistry – Methods and Models

    Author : Pernilla Wåhlin; Ulf Wahlgren; Luis Seijo; Stockholms universitet; []
    Keywords : Actinide; Quantum chemistry; Wave function; Density functional theory; Solvent models; Water exchange; Molecular configurations; Multi-reference density functional method; teoretisk fysik; Theoretical Physics;

    Abstract : 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. READ MORE

  7. 5. Charge-transfer excitations and phtophysical properties of molecular building blocks

    Author : Oscar Rubio Pons; Yi Luo; Antonio Rizzo; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Photophysical porperties; CCSD; CASSCF; Teoretisk kemi; Theoretical chemistry; Teoretisk kemi;

    Abstract : 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. READ MORE