Université de Fribourg

Treatment of the multimode Jahn–Teller problem in small aromatic radicals

Gruden-Pavlović, Maja ; Garcia-Fernandez, Pablo ; Andjelkovic, Ljubica ; Daul, Claude A. ; Zlatar, Matija

In: The Journal of Physical Chemistry A, 2012, vol. 115, no. 39, p. 10801–10813

The family of the Jahn–Teller (JT) active hydrocarbon rings, CnHn (n = 5–7), was analyzed by the means of multideterminantal density functional theory (DFT) approach. The multimode problem was addressed using the intrinsic distortion path (IDP) method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal...

Université de Fribourg

The giant magnetic anisotropy energy of Fe⁺ ions in SrCl₂

Garcia-Fernandez, Pablo ; Senn, Florian ; Daul, Claude A. ; Aramburu, Jose Antonio ; Barriuso, Maria Teresa ; Moreno, Miguel

In: Physical Chemistry Chemical Physics, 2009, vol. 11, p. 7545-7548

We show that values of the magnetic anisotropy energy (MAE), which are about two orders of magnitude larger than the usual ones for transition metal cations in insulators (∼0.01–1 cm⁻¹), can be found for the less common ion Fe⁺. In SrCl₂ : Fe⁺, the MAE is 93 cm⁻¹ when calculated using second-order perturbation multi-configurational calculations (CASPT2) while a similar value...