Magnetochemische Analyse und Modellierung von d N -, 4f 7 - und 5f N -Systemen mit dem Computerprogramm CONDON
| Autor: | Speldrich, Manfred Felix |
|---|---|
| Přispěvatelé: | Lueken, Heiko |
| Jazyk: | němčina |
| Rok vydání: | 2008 |
| Předmět: |
Lanthanoidkomplexe
computational magnetochemistry Chemie lanthanide compounds Ligandenfeldtheorie Quanteninterferometer computergestützte magentochemische Analyse magentochemische Analyse transition metal compounds Übergangsmetallkomplexe ddc:540 Actinoidkomplexe actinide compounds Condensed Matter::Strongly Correlated Electrons magnetochemistry Magnetochemie |
| Zdroj: | Aachen : Publikationsserver der RWTH Aachen University VII, 110 S. : graph. Darst. (2008). = Aachen, Techn. Hochsch., Diss., 2008 |
| Popis: | This work provides a detailed investigation of the magnetism of homonuclear and exchange-coupled transition metal compounds as well as lanthanide and actinide systems. The measurement of the magnetic susceptibility was performed by means of a SQUID magnetometer in the temperature range between 1.7,K and 300,K under consideration of an optimized calibration algorithm for molecular compounds. The computer program CONDON enables the modelling of magnetic properties which are controlled by single-ion effects (interelectronic repulsion, spin-orbit coupling, ligand-field effect) and interatomic exchange interactions (Heisenberg and molecular-field model). The electronic perturbations are considered simultaneously by CONDON using of the full basis of microstates, whereby the magnetically relevant parameters are optimized. In summary, the computer program CONDON can be regarded as an excellent tool for the clarification of the magnetic properties of a plethora of metal complexes. This thesis demonstrates, that CONDON not only elucidates the magnetic behaviour of the compounds, but also predicts the appropriate measurement conditions for temperature and applied field strength. |
| Databáze: | OpenAIRE |
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