TY - JOUR
T1 - Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium
AU - Spivak, Mariano
AU - Vogiatzis, Konstantinos D.
AU - Cramer, Christopher J.
AU - Graaf, Coen De
AU - Gagliardi, Laura
N1 - Publisher Copyright:
© 2017 American Chemical Society.
PY - 2017/3/2
Y1 - 2017/3/2
N2 - 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.
AB - 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.
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U2 - 10.1021/acs.jpca.6b10933
DO - 10.1021/acs.jpca.6b10933
M3 - Article
C2 - 28128563
AN - SCOPUS:85027068566
SN - 1089-5639
VL - 121
SP - 1726
EP - 1733
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
IS - 8
ER -