Research data to publication "resonant inelastic x-ray scattering tools to count 5f electrons of actinides and probe bond covalency"

doi:doi:10.35097/5qqht0vfqrktvccj

Research data to publication "resonant inelastic x-ray scattering tools to count 5f electrons of actinides and probe bond covalency"

Abstract: The actinides possess a complex electronic structure, making their chemical and physical properties among the least understood in the periodic table. Advanced spectroscopic tools, able to obtain deep insights into the electronic structure and binding properties of the actinides, are highly desirable. Here, we introduce two sensitive spectroscopic tools: one determines the number of localized 5f electrons on an actinide atom, and another assesses the covalent character of actinide-ligand bonding. Both tools are based on the multiplet structure present in actinide M4 edge core-to-core resonant inelastic X-ray scattering (CC-RIXS) maps. The spectral intensity of different many-body final-state multiplets directly depends on the local many-electron ground-state symmetry including the local 5f spin configuration. By comparing U M4 edge CC-RIXS data for 21 U, Np, Pu and Am compounds, we demonstrate the ability to compare the number of localized 5f electrons and bond covalency across the actinide series. Abstract: The actinides possess a complex electronic structure, making their chemical and physical properties among the least understood in the periodic table. Advanced spectroscopic tools, able to obtain deep insights into the electronic structure and binding properties of the actinides, are highly desirable. Here, we introduce two sensitive spectroscopic tools: one determines the number of localized 5f electrons on an actinide atom, and another assesses the covalent character of actinide-ligand bonding. Both tools are based on the multiplet structure present in actinide M4 edge core-to-core resonant inelastic X-ray scattering (CC-RIXS) maps. The spectral intensity of different many-body final-state multiplets directly depends on the local many-electron ground-state symmetry including the local 5f spin configuration. By comparing U M4 edge CC-RIXS data for 21 U, Np, Pu and Am compounds, we demonstrate the ability to compare the number of localized 5f electrons and bond covalency across the actinide series. TechnicalRemarks: This is the research data to publication "Resonant inelastic X-ray scattering tools to count 5f electrons of actinides and probe bond covalency" in Nature Communications 2024

BibTex:

@dataset{Schacherl_Bianca_and_Tagliavini_Michelangelo_and_Kaufmann-Heimeshoff_Hanna_and_Göttlicher_Jörg_and_Mazzanti_Marinella_and_Popa_Karin_and_Walter_Olaf_and_Pruessmann_Tim_and_Vollmer_Christian_and_Beck_Aaron_and_Ekanayake_Ruwini_Supeshala_Kumari_and_Branson_Jacob_A_and_Neill_Thomas_and_Fellhauer_David_and_Reitz_Cedric_Yves_and_Schild_Dieter_and_Brager_Dominique_and_Cahill_Christoper_and_Windorff_Cory_and_Sittel_Thomas_and_Ramanantoanina_Harry_and_Haverkort_Maurits_W_and_Vitova_Tonya_2024,
    abstract = {Abstract: The actinides possess a complex electronic structure, making their chemical and physical properties among the least understood in the periodic table. Advanced spectroscopic tools, able to obtain deep insights into the electronic structure and binding properties of the actinides, are highly desirable. Here, we introduce two sensitive spectroscopic tools: one determines the number of localized 5f electrons on an actinide atom, and another assesses the covalent character of actinide-ligand bonding. Both tools are based on the multiplet structure present in actinide M4 edge core-to-core resonant inelastic X-ray scattering (CC-RIXS) maps. The spectral intensity of different many-body final-state multiplets directly depends on the local many-electron ground-state symmetry including the local 5f spin configuration. By comparing U M4 edge CC-RIXS data for 21 U, Np, Pu and Am compounds, we demonstrate the ability to compare the number of localized 5f electrons and bond covalency across the actinide series.
Abstract: The actinides possess a complex electronic structure, making their chemical and physical properties among the least understood in the periodic table. Advanced spectroscopic tools, able to obtain deep insights into the electronic structure and binding properties of the actinides, are highly desirable. Here, we introduce two sensitive spectroscopic tools: one determines the number of localized 5f electrons on an actinide atom, and another assesses the covalent character of actinide-ligand bonding. Both tools are based on the multiplet structure present in actinide M4 edge core-to-core resonant inelastic X-ray scattering (CC-RIXS) maps. The spectral intensity of different many-body final-state multiplets directly depends on the local many-electron ground-state symmetry including the local 5f spin configuration. By comparing U M4 edge CC-RIXS data for 21 U, Np, Pu and Am compounds, we demonstrate the ability to compare the number of localized 5f electrons and bond covalency across the actinide series.
TechnicalRemarks: This is the research data to publication "Resonant inelastic X-ray scattering tools to count 5f electrons of actinides and probe bond covalency" in Nature Communications 2024},
    author = {Schacherl, Bianca and Tagliavini, Michelangelo and Kaufmann-Heimeshoff, Hanna and Göttlicher, Jörg and Mazzanti, Marinella and Popa, Karin and Walter, Olaf and Pruessmann, Tim and Vollmer, Christian and Beck, Aaron and Ekanayake, Ruwini Supeshala Kumari and Branson, Jacob A. and Neill, Thomas and Fellhauer, David and Reitz, Cedric Yves and Schild, Dieter and Brager, Dominique and Cahill, Christoper and Windorff, Cory and Sittel, Thomas and Ramanantoanina, Harry and Haverkort, Maurits W. and Vitova, Tonya},
    doi = {10.35097/5qqht0vfqrktvccj},
    institution = {RADAR},
    title = {Research data to publication "resonant inelastic x-ray scattering tools to count 5f electrons of actinides and probe bond covalency"},
    url = {https://service.tib.eu/ldmservice/vdataset/rdr-doi-10-35097-5qqht0vfqrktvccj},
    year = {2024}
}