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Theoretical Optical Spectroscopy of Polynuclear Transition Metal and Lanthanoid Complexes

Chmela, Jiri

Cooperativity in optical spectra of transition metal complexes is explored via differential many-body expansions. Furthermore, the relation between the fluorescence of Eu(III) complexes and their molecular structure in the gas-phase, as well as the phosphorescence of their chelating ligands are studied and compared to experiment. Dispersion effects are also discussed. Finally, auxiliary basis sets for lanthanides necessary for efficient post Hartree-Fock computations are developed.

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DOI: 10.5445/IR/1000065042
Zugehörige Institution(en) am KIT Institut für Physikalische Chemie (IPC)
Publikationstyp Hochschulschrift
Jahr 2016
Sprache Englisch
Identifikator urn:nbn:de:swb:90-650428
KITopen-ID: 1000065042
Verlag KIT, Karlsruhe
Umfang II, 121 S.
Abschlussart Dissertation
Fakultät Fakultät für Chemie und Biowissenschaften (CHEM-BIO)
Institut Institut für Physikalische Chemie (IPC)
Prüfungsdaten 16.12.2016
Referent/Betreuer Prof. W. M. Klopper
Schlagworte lanthanides, theoretical chemistry, luminescence, basis sets, cooperativity
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