Journal article

DFT-based studies on the Jahn-Teller effect in 3D hexacyanometalates with orbitally degenerate ground states

  • Atanasov, Mihail Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Sofia, Bulgaria
  • Comba, Peter Anorganisch-Chemisches Institut, Universität Heidelberg, Germany
  • Daul, Claude A. Department of Chemistry, University of Fribourg, Switzerland
  • Hauser, Andreas Département de Chimie Physique, Université de Genève, Switzerland
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    24.08.2007
Published in:
  • The Journal of Physical Chemistry A. - 2007, vol. 111, no. 37, p. 9145 -9163
English The topology of the ground-state potential energy surface of M(CN)₆ with orbitally degenerate ²T<sub>2g</sub> (M = Ti<sup>III</sup> (t<sub>2g</sub>¹), Fe<sup>III</sup> and Mn<sup>II</sup> (both low-spin t<sub>2g</sub>⁵)) and ³T<sub>1g</sub> ground states (M = V<sup>III</sup> (t<sub>2g</sub>²), Mn<sup>III</sup> and Cr<sup>II</sup> (both low-spin t<sub>2g</sub>⁴)) has been studied with... Show more…
Faculty
Faculté des sciences
Department
Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/300608