Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium
journal contributionposted on 27.01.2017 by Mariano Spivak, Konstantinos D. Vogiatzis, Christopher J. Cramer, Coen de Graaf, Laura Gagliardi
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Multiconfigurational electronic structure theory calculations including spin–orbit coupling effects were performed on four uranium-based single-molecule-magnets. Several quartet and doublet states were computed and the energy gaps between spin–orbit states were then used to determine magnetic susceptibility curves. Trends in experimental magnetic susceptibility curves were well reproduced by the calculations, and key factors affecting performance were identified.