Title: Exchange interactions in Ti2Cl93- and the magnetic susceptibility tensor
Authors: Ceulemans, Arnout ×
Chibotaru, Liviu
Heylen, GA
Pierloot, Kristine #
Issue Date: Jan-1999
Publisher: Taylor & francis ltd
Series Title: Molecular physics vol:97 issue:11 pages:1197-1202
Abstract: Calculated exchange interactions in Ti2Cl93- by the CASSCF method are combined with parametric expressions of metal-centred spin-orbit coupling and Zeeman splittings to predict the temperature dependence of the magnetic susceptibility tensor between 0 and 300 K. The results correctly reproduce the experimental anisotropy at 0 K, the onset of the magnetization and the slope of the susceptibility curve. The discussion confronts the theoretical treatment with existing semi-empirical magnetic models. A (1)A(1)'(a x a) --> 1E'(a x e) assignment is proposed for the weak absorption feature in the infrared reflectance spectrum.
ISSN: 0026-8976
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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