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
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 8588
- DOI 10.1021/jp0731912
- Persistent URL
- https://folia.unifr.ch/unifr/documents/300608