Sökning: "Calculated potential energy surfaces and vibrational analysis"

Hittade 3 avhandlingar innehållade orden Calculated potential energy surfaces and vibrational analysis.

  1. 1. Calculated Potential Energy Surfaces and Vibrational Analysis

    Författare :Niclas Forsberg; Beräkningskemi; []
    Nyckelord :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;

    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

  3. 2. Atom Dynamics and Diffusion on Surfaces

    Författare :Alexander Bogicevic; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : This thesis is a theoretical study of atomic diffusion processes in condensed matter, with particular emphasis on surface diffusion. Oxygen adsorption and diffusion on the (111) surface of platinum is studied using a first-principles pseudopotential plane-wave approach based on density functional theory, with local (LDA) and semi-local functionals (GGA) for the exchange-correlation energy. LÄS MER

  4. 3. Dynamics of Molecular Adsorption on Metal Surfaces

    Författare :Christer Engdahl; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : In this Thesis different aspects of dissociative chemisorption and of scattering and trapping in a physisorption potential are investigated, mainly by means of classical trajectory calculations. In papers I-III the sticking coefficients of hydrogen on copper and nickel are calculated using a multidimensional effective-medium potential which takes the molecular orientation as well as the surface structure into account. LÄS MER