Séminaire LCPMR | Dr Johnathan Dean "X-ray spectra from first principles with fits to data"
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Le 09 Juil. 2024
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14:00 - 15:30
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Séminaire
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Sorbonne Université, campus Pierre et Marie Curie
UFR de Chimie, tour 32-42, salle 101
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Jonnard Philippe
| Séminaire | Personnalité invitée |
| Titre |
X-RAY SPECTRA FROM FIRST PRINCIPLES WITH FITS TO DATA
SPECTRES DE RAYONS X À PARTIR DES PREMIERS PRINCIPES AVEC AJUSTEMENTS
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| Présenté par | |
| Affectation |
University of Melbourne |
| Résumé | Characteristic X-ray emission offers insight into fundamental atomic processes and as such, gives an opportunity to test calculations of many-electron atomic wavefunctions and relativistic quantum mechanics. Using the multiconfiguration Dirac-Hartree-Fock method, the Ka X-ray spectrum of three 3d transition metals, scandium (Z=21), manganese (Z=25), copper (Z=29), have been calculated from first principles. The spectra are compared with state-of-the-art empirical data from three different sources, a curved crystal spectrometer with gravity-referenced clinometer, synchrotron data, and a double-flat crystal spectrometer. |
| Contact LCPMR |
Philippe Jonnard |