Sökning: "Franck-Condon"

Visar resultat 6 - 10 av 17 avhandlingar innehållade ordet Franck-Condon.

1. 6. Quantum Nuclear Dynamics in Resonant X-ray Scattering of Gas-Phase and Liquid Systems

   Författare :Vinicius Vaz da Cruz; Victor Kimberg; Faris Gel'mukhanov; Hans Ågren; Philippe Wernet; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; resonant inelastic X-ray scattering; X-ray absorption; water; methanol; CO; rotational doppler effect; recoil; wave packet; non-Franck-Condon effect; ultra-fast molecular dissociation; potential energy surface; hydrogen bond; liquid; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

   Sammanfattning : This thesis focuses on the role of the nuclear degrees of freedom in X-ray induced molecular processes. An important part of it is devoted to establishing theoretical principles to model and interpret high-resolution resonant X-ray scattering experiments in gases and liquids. LÄS MER

3. 7. Phase-integral formulas for quantal expectation values, matrix elements and Franck-Condon overlap integrals, applied to harmonic oscillators and hydrogen-like ions

   Författare :Bertil Arvidsson; Uppsala universitet; []
   Nyckelord :NATURAL SCIENCES; NATURVETENSKAP;

   Sammanfattning : .... LÄS MER

4. 8. Theoretical Studies on Electronic and Vibrationally Resolved Multi-Photon Absorption and Dichroism

   Författare :Na Lin; Yi Luo; Marcel Nooijen; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Multi-photon absorption and dichroism; Vibronically resolved spectroscopy; Quantum chemistry; Kvantkemi;

   Sammanfattning : This thesis presents time-dependent density functional theory studies on electronic and vibronically resolved linear and nonlinear optical absorption and dichroism spectra of organic molecules. Special attention has been paid to the influence of solvent environment and molecular vibrations on one-, two- and three-photon absorption and one- and two-photon circular dichroism. LÄS MER

5. 9. Theoretical Study of Vibronic Spectra of Molecule Systems Generated by Photo- and Electronic Excitations

   Författare :Ce Song; Yi Luo; Ying Zhang; KTH; []
   Nyckelord :Bioteknologi; Biotechnology;

   Sammanfattning : Spectra represent fingerprints of molecules, which contain unique information about their properties. Through analyzing the spectral data, one can reveal the molecules' energy level alignments, identify their species and geometric structures, and explore relevant chemical processes and microscopic mechanisms. LÄS MER

7. 10. Theoretical Studies on Magnetic and Photochemical Properties of Organic Molecules

   Författare :Xing Chen; Olav Vahtras; Zilvinas Rinkevicius; Ian Carmichael; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

   Sammanfattning : The present thesis is concerned with the theoretical studies on magnetic and photochemical properties of organic molecules. The ab initio and first principles theories were employed to investigate the vibrational effects on the isotropic hyperfine coupling constant (HFCC) known as the critical parameter in electron paramagnetic resonance spectrum, the theoretical simulations of the vibronically resolved molecular spectra, the photo-induced reaction mechanism of α-santonin and the spin-forbidden reaction of triplet-state dioxygen with cofactor-free enzyme. LÄS MER