title: Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium.
abstract: 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.
authors.affiliation: Departament de Quimica Fisica i Inorgánica, Universitat Rovira i Virgili , Marcel.lí Domingo s/n, E-43007 Tarragona, Spain.
authors.forename: Mariano
authors.initials: M
authors.lastname: Spivak
authors.affiliation: Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis , Minnesota 55455, United States.
authors.forename: Konstantinos D
authors.initials: KD
authors.lastname: Vogiatzis
authors.affiliation: Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis , Minnesota 55455, United States.
authors.forename: Christopher J
authors.identifier: http://orcid.org/0000-0001-5048-1859
authors.initials: CJ
authors.lastname: Cramer
authors.affiliation: Departament de Quimica Fisica i Inorgánica, Universitat Rovira i Virgili , Marcel.lí Domingo s/n, E-43007 Tarragona, Spain.|ICREA , Passeig Lluis Companys 23, 08010 Barcelona, Spain.
authors.forename: Coen de
authors.initials: C
authors.lastname: Graaf
authors.affiliation: Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis , Minnesota 55455, United States.
authors.forename: Laura
authors.identifier: http://orcid.org/0000-0001-5227-1396
authors.initials: L
authors.lastname: Gagliardi