Sökning: "excited state properties"

Visar resultat 16 - 20 av 146 avhandlingar innehållade orden excited state properties.

  1. 16. Multiconfigurational perturbation theory

    Författare :Kerstin Andersson; Karlstads universitet; []
    Nyckelord :Electron correlation; CASSCF; multiconfigurational second-order perturbation theory; CASPT2; ozone; C; N; O; F; Si; P; S; Cl; Ni; benzene; pyridine; pyrazine; pyrimidine; pyridazine; s-triazine; electric properties; excited states; spectroscopic data;

    Sammanfattning : The aim of the thesis is to analyze a method which describes the electron correlation in atoms and molecules. The method is based on Rayleigh-Schrödinger perturbation theory with a partitioning of the Hamiltonian into a fairly simple zeroth-order operator and a perturbation operator. LÄS MER

  3. 17. Excited States in Negative Ions

    Författare :Johan Rohlén; Göteborgs universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Negative Ions; Photodetachment; Atomic Physics; Experimental Physics;

    Sammanfattning : This thesis covers experimental studies of atomic negative ions with the main goal of increasing our fundamental understanding of these fragile quantum systems. Comparisons of measurements and calculations have been used to increase our understanding of these highly correlated, yet simple, systems. LÄS MER

  4. 18. Excitation and Excited State Properties of Heterocyclic Chromophores. Indole and Purine Derivatives of Biological Significance

    Författare :Bo Albinsson; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; linear dichroism LD ; fluorescence polarization anisotropy FPA ; electronic excitations; magnetic circular dichroism;

    Sammanfattning : Proteins and nucleic acids absorb light in the near-UV due to the presence of aromatic heterocyclic chromophores. In this work linear dichroism (LD) in combination with fluorescence polarization anisotropy (FPA) and magnetic circular dichroism (MCD) is used to investigate electronic excitations and excited states of indole derivatives, purine derivatives, the wye base, 2-phenylindole and 4',6-diamidino-2-phenylindole (DAPI). LÄS MER

  5. 19. Cubic Response Theory and the Electromagnetic Properties of Ground and Excited States

    Författare :Dan Jonsson; Aage E. Hansen; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : This thesis is devoted to the study of analytical response theory up to third order and its application to electromagnetic properties of ground and excited states. Computationally tractable expressions for the cubic response function for SCF and MCSCF wave functions have been derived and implemented in a computer code. LÄS MER

  7. 20. Luminescence properties of flexible conjugated dyes

    Författare :Jonas Sjöqvist; Patrick Norman; Mikael Lindgren; Jacob Kongsted; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; force field; molecular dynamics; linear absorption; QM MM; absorption spectrum; emission spectrum; water solvation; stokes shift;

    Sammanfattning : In this licentiate thesis the luminescence properties of two flexible conjugated dyes have been studied. The first, Pt1, is a platinum(II) acetylide chromophore used in optical power limiting materials. LÄS MER