Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium

Mariano Spivak, Konstantinos D. Vogiatzis, Christopher J. Cramer, Coen De Graaf, Laura Gagliardi

Research output: Contribution to journalArticlepeer-review

13 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)1726-1733
Number of pages8
JournalJournal of Physical Chemistry A
Issue number8
StatePublished - Mar 2 2017


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