Search for dissertations about: "POTENTIAL-ENERGY SURFACES"

Showing result 1 - 5 of 40 swedish dissertations containing the words POTENTIAL-ENERGY SURFACES.

  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. Atom-Diatom Scattering. From Potential Energy Surfaces to Rate Constants

    Author : Erik Abrahamsson; Göteborgs universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : This thesis is about the theoretical study of collisions between atoms and diatomic molecules. It might seem like a trivial problem, but in reality it is a highly complex process. Despite, or because of, their apparent simplicity, these processes are of importance for a broad area of science. READ MORE

  5. 3. Efficient Density-Functional-Based Calculational Methods for Surfaces

    Author : Lennart Bengtsson; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; potential energy surfaces; pseudopotentials; surface physics; density functional theory; optimization techniques; computer simulations;

    Abstract : During the last decades, computer simulations have become an important tool for the study of elementary surface processes, such as atomic and molecular adsorption, diffusion of ad-atoms and surface recombination. The knowledge gained by such studies can be used to understand and develop technologically important processes such as catalysis and crystal growth. READ MORE

  6. 4. Structure and mechanism on the C9H9+ and C9H9- potential energy surfaces : charge control of degenerate rearrangements and homoaromatic delocalization studied by multiple labelling with 13C and 2H, 13C NMR methods and ab initio MO calculations

    Author : Göran Jonsäll; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP;

    Abstract : .... READ MORE

  7. 5. Catalysis of Quantum Chain Photoisomerizations: Calculations of Triplet Energy Surfaces and Measurements of Quantum Yields

    Author : Maria Brink; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; triplet state; density functional theory; potential energy surface; cis-trans isomerization; adiabatic isomerization; catalysis;

    Abstract : Triplet state cis-trans photoisomerizations of olefins is the theme of this thesis, and the goal is to make the isomerizations as efficient as possible. The shape of the triplet potential energy surface (T1 PES) is essential for this, and the possibility of calculating these T1 PESs for two smaller olefins, using the computationally inexpensive density functional theory (DFT) methods, was investigated. READ MORE