Sökning: "molecular orbitals"
Visar resultat 1 - 5 av 59 avhandlingar innehållade orden molecular orbitals.
1. Fingerprints of light-induced molecular transients : from quantum chemical models of ultrafast x-ray spectroscopy
Sammanfattning : Absorption of sunlight generates renewable electricity and powers the growth of plants, but also causes severe damage both to synthetic materials and biological tissue. The wildly varying outcomes of these light-induced processes are ultimately determined by much slighter differences in their underlying reaction pathways, induced by the transient properties of short-lived and miniscule molecules; a powerful approach to their detection and characterization is offered by ultrafast x-ray spectroscopy, with identification of spectral fingerprints and further guidance from quantum chemical models. LÄS MER
2. Ultrafast Probing of CO Reactions on Metal Surfaces : Changes in the molecular orbitals during the catalysis process
Sammanfattning : This thesis presents experimental studies of three different chemical reaction steps relevant for heterogeneous catalysis: dissociation, desorption, and oxidation. CO on single-crystal metal surfaces was chosen as the model systems. LÄS MER
3. Synchrotron radiation spectroscopy of molecular dynamics beyond the valence shell
Sammanfattning : This thesis presents experimental results on molecular spectroscopy of gas phase molecules using synchrotron radiation. It deals mainly with dynamical processes following resonant excitation of electrons from core and inner-valence shells of the following systems H2O, H2, SF6 and CD4. LÄS MER
4. The Electronic Structure of Organic Molecular Materials : Theoretical and Spectroscopic Investigations
Sammanfattning : In the present thesis the electronic properties of two organic molecules were studied by means of density functional theory (DFT) in connection to their possible applications in organic photovoltaics and molecular spintronics respectively.The first analysed system is the C60 derivative PCBM extensively used in polymer solar cells for the charge separation process. LÄS MER
5. Computational Atomic Structures Toward Heavy Element Research
Sammanfattning : We are interested in complex electronic structures of various atomic and ionics systems. We use an ab initioapproach, the multiconfigurational Dirac-Hartree-Fock (MCDHF), to compute atomic structures and properties. LÄS MER
