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BonnMag a Computer Program for Angular Overlap Modeling of all fn-Systems: New Insights into Ligand-field splitting of Lanthanide and Actinide ions

dc.contributor.advisorGlaum, Robert
dc.contributor.authorBronova, Anna
dc.date.accessioned2020-04-24T23:19:16Z
dc.date.available2020-04-24T23:19:16Z
dc.date.issued16.02.2018
dc.identifier.urihttps://hdl.handle.net/20.500.11811/7497
dc.description.abstractIn this thesis the development of the computer program BonnMag is described. By using BonnMag the excited state energies, magnetic susceptibilities and moments can be calculated for all fn systems (1 ≤ n ≤ 13) within the framework of angular overlap model. BonnMag should contain a symmetry analysis of the electronic states (calculation of J projections), assignment of the irreducible representations to the split terms for all thirty two point groups, estimation of the absorption coefficients by using the Judd-Ofelt theory. As test for BonnMag compounds containing Nd3+ (f3), Eu3+ (f6), and U4+ (f2) have been investigated. Detailed experimental data on different lanthanide and actinide compounds comprising powder reflectance and single-crystal UV/vis/NIR spectra as well as temperature dependent magnetic moments form the basis for the investigation of the electronic structure of the considered ions. The AOM calculations using BonnMag allow separation of ligand-field effects and spin-orbit coupling on the energy of the observed electronic states. Due to the simple and fast procedure a large number of calculations with variation of parameters is possible. Thus, assessment of the "best fit AOM parameters" as well as the transferability of these parameters is accomplished.en
dc.language.isoeng
dc.rightsIn Copyright
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/
dc.subjectbonnmag
dc.subjectAOM
dc.subjectLanthanoiden
dc.subjectlanthanides
dc.subject.ddc540 Chemie
dc.titleBonnMag a Computer Program for Angular Overlap Modeling of all fn-Systems: New Insights into Ligand-field splitting of Lanthanide and Actinide ions
dc.typeDissertation oder Habilitation
dc.publisher.nameUniversitäts- und Landesbibliothek Bonn
dc.publisher.locationBonn
dc.rights.accessRightsopenAccess
dc.identifier.urnhttps://nbn-resolving.org/urn:nbn:de:hbz:5n-49696
ulbbn.pubtypeErstveröffentlichung
ulbbnediss.affiliation.nameRheinische Friedrich-Wilhelms-Universität Bonn
ulbbnediss.affiliation.locationBonn
ulbbnediss.thesis.levelDissertation
ulbbnediss.dissID4969
ulbbnediss.date.accepted19.01.2018
ulbbnediss.instituteMathematisch-Naturwissenschaftliche Fakultät : Fachgruppe Chemie / Institut für Anorganische Chemie
ulbbnediss.fakultaetMathematisch-Naturwissenschaftliche Fakultät
dc.contributor.coRefereeBredow, Thomas


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