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Ab-initio study of x-ray spectroscopy of molecular ions

Abstract : Molecular ions cover important roles in study and characterization of astrophysical and laboratory plasma. To this purposes, different spectroscopic techniques are used among which we found the X-ray photoelectron spectroscopy and the X-ray photoabsorption spectroscopy. This PhD work is focused on the calculation of X-ray photoabsorption spectra of molecular ions of silicon, carbon and oxygen XHn+ (X= Si, C, O; n= 1, 2, 3). The former is excited on the L (2p) shell while the others on the K (1s) shell produced in plasma discharged. We developed numerical protocols which permits to compute with reasonable precision the K and L-shell photoabsorption spectra combining electronic structure and nuclear wavepacket propagation methods. The optimization of the geometries and the calculation of the ionization potentials (IP) are carried out using the density functional theory (DFT). The relaxation effects due to the core hole creation are taken into account at the self-consistent field (SCF) level. The potential energy surfaces (PES) and the dipole moment transitions are computed at the post Hartree-Fock (configuration interaction, CI) level. The spin-orbit coupling effect are explicitly taken into account through the Breit-Pauli operator. The theoretical results have been compared with the experimental data and they allow the interpretation of the experimental bands.
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Submitted on : Thursday, April 26, 2018 - 1:37:24 PM
Last modification on : Thursday, July 9, 2020 - 3:58:20 AM

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2017PA066257.pdf
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  • HAL Id : tel-01755939, version 2

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Alessandra Puglisi. Ab-initio study of x-ray spectroscopy of molecular ions. Chemical Physics [physics.chem-ph]. Université Pierre et Marie Curie - Paris VI, 2017. English. ⟨NNT : 2017PA066257⟩. ⟨tel-01755939v2⟩

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