Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 45, Pages 20086-20090Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp22689d
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Ab initio investigation of multiplet spectrum of lanthanides in archetypal coordination geometries shows an unexpected regular structure consisting of (i) mirror symmetry of anisotropic magnetic properties of doublet states, (ii) high magnetic axiality of low-lying and high-lying doublets, comparable to complexes with ideal axial symmetry, and (iii) the strong rotation of the anisotropy axes of individual doublets. The obtained high axiality of the ground doublet states explains the SMM behaviour of low-symmetry lanthanide complexes.
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