Vpliv ultrahitre molekulske disociacije na Augerjev razpad vrzeli 2p na kloruHrast, Mateja (Avtor) Mihelič, Andrej (Mentor) Auger decayDensity functional theoryFranck-Condon factorInner core-holeOne-center approximationPotential energy curveResonant Auger spectrumUltrafast molecular dissociationThis thesis presents an ab-initio theoretical L-V$^2$ resonant Auger spectrum of the ultrafast dissociating $2p^{-1}_{3/2}\sigma^*$ resonance in HCl. The potential energy curves are calculated as linear combinations of one-configuration states obtained from a DFT calculation. The decay rates are derived within the one-center approximation and based on expanding the molecular orbitals in the atomic ones. A quantum description of nuclear dynamics is considered. Partial amplitudes are derived in terms of Franck-Condon factors using a quasiclassically derived propagator. The calculated profiles of Auger spectral lines resemble those of atomic Auger decay but with the characteristic tails extending towards lower electron kinetic energies. The calculated line asymmetries reflect dissociation dynamics along the potential energy curve of the intermediate state and its relative position with respect to the potential energy curves of the corresponding final states. The shape of the spectral lines is shown to be affected by the variation of the Auger decay rate with the inter-nuclear distance. A good match to the experimental results shows the applicability of our approach to the calculation of the resonant Auger spectra of the ultrafast dissociating molecular states.20242024-06-02 08:15:04Doktorsko delo/naloga158288VisID: 139807COBISS_ID: 199408387sl