Sökning: "vibrational anharmonicity"

Visar resultat 1 - 5 av 6 avhandlingar innehållade orden vibrational anharmonicity.

  1. 1. Surface Vibrational and Electron Spectroscopy - Experiments and first-principle calculations

    Författare :Martin Andersson; Kemisk fysik; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; gränsskikt; anharmonicity; Ytkemi; Surface and boundary layery chemistry; adsorbates; metal surface; density functional theory; first-principle calculations; electron spectroscopy; reflection-absorption infrared spectroscopy; vibrational spectroscpy;

    Sammanfattning : This work deals with interpretation of experimental surface spectroscopic data with the aid of first-principle calculations. Surface infrared reflection-absorption spectra as well as spectra from the electron spectroscopic methods photoemission and X-ray absorption are considered. LÄS MER

  3. 2. Structure-Specific Vibrational Modes of Isolated Biomolecules Studied with Mid- and Far-Infrared Laser Spectroscopy

    Författare :Vasyl Yatsyna; Göteborgs universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; far-infrared gas-phase spectroscopy; conformers; vibrational anharmonicity; infrared multiple photon dissociation; peptide structure; folded and extended peptides; hydrogen bonding;

    Sammanfattning : Biomolecular structure elucidation is crucial for our detailed understanding of various biological processes, since there is an intimate relationship between the biomolecular function and structure. In this respect, isolated biomolecules, despite being outside of their natural environment, are perfect model systems for in-depth studies of various fundamental interactions that govern the formation of biomolecular structure. LÄS MER

  4. 3. Infrared and Photoelectron Spectroscopic Studies of Adsorbates on Solid Surfaces: Experiments and DFT Calculations

    Författare :Jakob Blomquist; Kemisk fysik; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; magnetic resonance; supraconductors; magnetic and optical properties; electrical; Solid Surfaces; Chemistry; Kemi; Condensed matter:electronic structure; FTIR spectroscopy; DFT Cluster calculations; Anharmonicity; Photoelectron spectroscopy; relaxation; spectroscopy; Kondenserade materiens egenskaper:elektronstruktur; egenskaper elektriska; magnetiska och optiska ; supraledare; magnetisk resonans; spektroskopi; Surface and boundary layery chemistry; Ytkemi; gränsskikt;

    Sammanfattning : In general, the more complex and real a system is, with all its interactions with solvents and contaminations etc., the harder it is to accurately model it and reproduce the experimental results by calculations. LÄS MER

  5. 4. Multimode resonant X-ray scattering of free molecules

    Författare :Nina Ignatova; Victor Kimberg; Faris Gel’mukhanov; Sergey Polyutov; Hans Ågren; Piero Decleva; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; X-ray absorption spectroscopy; core-excited state; nuclear dynamic; wave-packet; resonant inelastic X-ray scattering; Franck-Condon; water; methanol; water isotopomer; pump-probe; quantum chemistry; ultrafast dissociation; Kemi; Chemistry; Fysik; Physics;

    Sammanfattning : This thesis is focused on the role that nuclear dynamics plays in the formation of X-ray absorption (XAS) and resonant inelastic X-ray scattering (RIXS) spectra of multimode free molecules. A combined approach based on ab initio electronic structure methods and quantum nuclear wave packet dynamics is applied to two systems -- water and methanol in the gas phase. LÄS MER

  7. 5. Coupled electron-nuclear dynamics in inelastic X-ray scattering

    Författare :Rafael Carvalho Couto; Victor Kimberg; Piero Decleva; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; X-ray spectroscopy; resonant inelastic X-ray scattering; water; carbon monoxide; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Sammanfattning : This Thesis is devoted to theoretical and experimental studies of resonant inelastic X-ray scattering (RIXS) of carbon monoxide and water molecules. Using state-of-the-art ab initio electronic structure calculations and a time-dependent wave packet formalism, we make a complete analysis of the experimental RIXS spectra of the two molecular systems. LÄS MER