Sökning: "molecular vibrations"

Visar resultat 1 - 5 av 59 avhandlingar innehållade orden molecular vibrations.

  1. 1. Theoretical Design of Molecular Photonic Materials

    Detta är en avhandling från Stockholm : KTH

    Författare :Yanhua Wang; Yi Luo; David Beljonne; [2007]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Optical property; Molecular material; Solvent environment; Nuclear vibrations; Aggregation effect; NATURAL SCIENCES Chemistry Theoretical chemistry; NATURVETENSKAP Kemi Teoretisk kemi;

    Sammanfattning : This thesis presents a theoretical study on optical properties of molecular materials. Special emphasis has been put on the influence of solvent environment, nuclear vibrations, and aggregation effects on molecular properties like linear and nonlinear polarizabilities, one- and two-photon absorption probabilities. LÄS MER

  2. 2. Geometrical Structure, Phase Diagrams, and Core-Level Binding Energiesof Metal Surfaces: Calculations, Simulations, and Experiments

    Detta är en avhandling från Div. of Synchrotron Radiation Research, Lund University, Box 118, SE-221 00 Lund, Sweden

    Författare :Mikael Borg; [2003]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; adsorption; chemical shifts; low energy electron diffraction; Monte Carlo simulations; Condensed matter:electronic structure; electrical; magnetic and optical properties; Kondenserade materiens egenskaper:elektronstruktur; spectroscopy; relaxation; magnetic resonance; supraconductors; spektroskopi; magnetisk resonans; supraledare; egenskaper elektriska; magnetiska och optiska ; molecular vibrations; density functional theory; single crystal surfaces; core-level photoemission; metal surfaces; Fysicumarkivet A:2003:Borg;

    Sammanfattning : This thesis concerns clean and adsorbate covered metal surfaces and surface alloys. These systems have been studied using theoretical and experimental methods. In the first part of the thesis, the different techniques that have been utilized in this work are presented, and the included publications are summarized. LÄS MER

  3. 3. An Infrared Study of Intermolecular Interactions in Gaseous Hydrogen Bonded Molecular Complexes

    Detta är en avhandling från Lund University, Chemical Center, Department of Chemical Physics, Lund University

    Författare :René Wugt Larsen; [2004]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; intermolecular potential energy surface; Physical chemistry; Fysikalisk kemi; synchrotron radiation; infrared absorption spectroscopy; intermolecular vibration; molecular complex; Intermolecular interactions; hydrogen bond;

    Sammanfattning : Intermolecular interactions are responsible for the deviations of gases from ideality, determine the three- dimensional structure and folding dynamics of biological molecules, and the binding of molecules to surfaces as in heterogeneous catalysis. The hydrogen bond is the most important intermolecular interaction. LÄS MER

  4. 4. Theoretical Description of the Electron-Lattice Interaction in Molecular and Magnetic Crystals

    Detta är en avhandling från Linköping : Linköping University Electronic Press

    Författare :Elham Mozafari; Igor A. Abrikosov; Sven Stafström; George Malcolm Stocks; [2016]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular crystals; Charge transport; Polaron; Magnetic materials; Paramagnetic state; Molecular dynamics;

    Sammanfattning : Electron-lattice interactions are often considered not to play a major role in material's properties as they are assumed to be small, the second-order effects. However, this study shows the importance of taking these effects into account in the simulations. LÄS MER

  5. 5. Molecular overlayers on homogeneous and heterogeneous metal surfaces studied by core-level photoemission

    Detta är en avhandling från Department of Synchrotron Radiation Research, Lund University

    Författare :Maria Smedh; [2001]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; photoelectron spectroscopy; core-level photoemission; electron energy loss spectroscopy; single crystal surfaces; metal surfaces; heterogeneous surfaces; adsorption; adsorbed molecules; hydrocarbons; molecular vibrations; carbon monoxide; adsorption sites; adsorption energy; diffusion; dissociation; Physics; Fysik; Fysicumarkivet A:2001:Smedh;

    Sammanfattning : The main topic of this thesis is the investigation of small molecules adsorbed on metal surfaces by means of core-level photoemission spectroscopy. The thesis consists of three parts; The first group of papers concerns the effects of internal molecular vibrations on the core-level photoemission spectra. LÄS MER