Sökning: "x-ray absorption and vibrational spectroscopy"

Visar resultat 6 - 10 av 24 avhandlingar innehållade orden x-ray absorption and vibrational spectroscopy.

1. 6. 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. 7. Nuclear Dynamics in X-ray Absorption and Raman Scattering

   Författare :Ivaylo Minkov; Faris Gelmukhanov; Knut Borve; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; x-ray scattering; theory; simulations; recoil; Doppler effect; nuclear dynamics; Auger; XPS; Theoretical chemistry; Teoretisk kemi;

   Sammanfattning : This thesis presents theoretical studies of several x-ray spectroscopies - x-ray absorption, x-ray photoelectron emission, radiative and non-radiative resonant Raman scattering spectroscopy. The main focus point is investigating the influence of nuclear dynamics on these spectra for a variety of small molecules - naphthalene, biphenyl, ethylene, the water dimer, HCl, CO. LÄS MER

4. 8. Principles of Infrared - X-ray Pump-probe Spectroscopy

   Författare :Viviane Costa Felicissimo; Faris Gelmukha; Maria Marian Christel; KTH; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Bioengineering; Bioteknik;

   Sammanfattning : The present thesis concerns theoretical studies of molecular interactions investigated by infrared and X-ray spectroscopic techniques, with emphasis on using these two techniques combined in pump-probe experiments. Four main types of studies are addressed: the use of near-edge X-ray absorption fine structure spectra (NEXAFS) to manifest through-bond and through-space interactions; the role of hydrogen bonding in the formation of X-ray photoelectron spectra as evidenced by simulations of the water dimer; the development of theory, with sample applications, for infrared X-ray pump-probe spectroscopy; and molecular dynamics simulations of light-induced fragmentation of water clusters. LÄS MER

5. 9. Electron-nuclear Dynamics in Nonlinear Optics and X-ray spectroscopy

   Författare :Sergey Polyutov; Faris Gelmukhanov; Patrick Norman; KTH; []
   Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Biochemistry; Biokemi;

   Sammanfattning : This thesis is devoted to theoretical studies of the role of nuclear vibrations on nonlinear and linear absorption, pulse propagation, and resonant scattering of light. The molecular parameters needed for the simulations are obtained through suitable quantum chemical calculations, which are compared with available experimental data. LÄS MER

7. 10. Infrared spectroscopy : a tool for protein characterization

   Författare :Chenge Li; Andreas Barth; Silvia Maria Doglia; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Biochemistry; biokemi;

   Sammanfattning : Infrared (IR) spectroscopy, which belongs to vibrational spectroscopy, detects the vibrations of molecules, for example, proteins. The absorption of the peptide group gives rise to 9 characteristic bands in the infrared region, named A, B, I-VII, with a decreasing energy or wavenumber (cm-1). LÄS MER