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Université de Fribourg

The choice of the exchange-correlation functional for the determination of the jahn–teller parameters by the density functional theory

Andjelković, Ljubica ; Gruden-Pavlović, Maja ; Daul, Claude ; Zlatar, Matija

In: International Journal of Quantum Chemistry, 2012, p. -

The Jahn–Teller (JT) parameters for small, aromatic, organic radicals, CnHn (n = 4–7), bis(cyclopentadienyl)cobalt(II) (cobaltocene), a sodium cluster (Na3), a silver cluster (Ag3), the hexaflurocuprate(II) ion ([CuF6]4−), and tris(acetylacetonato)manganese(III) ([Mn(acac)3]) have been evaluated by the means of the multideterminantal density functional theory using the most common...

Université de Fribourg

Computational analysis of tris(1,2-ethanediamine) cobalt(III) complex ion: calculation of the ⁵⁹Co shielding tensor using LF-DFT

Senn, Florian ; Zlatar, Matija ; Gruden-Pavlovic, Maja ; Daul, Claude

In: Monatshefte für Chemie - Chemical Monthly : an International Journal of Chemistry, 2011, vol. 142, no. 6, p. 593-597

The ligand-field density functional theory (LF-DFT) approach is employed for calculations of the ⁵⁹Co nuclear magnetic resonance (NMR) shielding tensor of all four diastereoisomers (λλλ, λλδ, λδδ, and δδδ) of tris(1,2-ethanediamine) cobalt(III) complex ion, [Co(en)₃]³⁺. The obtained values split into two groups according to the point group of the diastereoisomers. The...

Université de Fribourg

Density functional theory for the study of the multimode Jahn-Teller effect

Zlatar, Matija ; Gruden-Pavlović, Maja ; Schläpfer, Carl-Wilhelm ; Daul, Claude A.

In: Chimia, 2010, vol. 64, no. 3, p. 161-164

The Jahn-Teller (JT) theorem states that in a molecule with a degenerate electronic state, a structural distortion must occur that lowers the symmetry, removes the degeneracy and lowers the energy. The multideterminental-DFT method performed to calculate the JT parameters for JT active molecules is described. Within the harmonic approximation the JT distortion can be analyzed as a linear...

Université de Fribourg

Density functional theory study of the Jahn-Teller effect in cobaltocene

Zlatar, Matija ; Schläpfer, Carl-Wilhelm ; Fowe, Emmanuel Penka ; Daul, Claude A.

In: Pure and Applied Chemistry, 2009, vol. 81, no. 8, p. 1397-1411

A detailed discussion of the potential energy surface of bis(cyclopentadienyl)cobalt(II), cobaltocene, is given. Vibronic coupling coefficients are calculated using density functional theory (DFT). Results are in good agreement with experimental findings. On the basis of our calculation there is no second-order Jahn–Teller (JT) effect as predicted by group theory. The JT distortion can be...

Université de Fribourg

Density functional theory study of the multimode Jahn-Teller effect – ground state distortion of benzene cation

Zlatar, Matija ; Brog, Jean-Pierre ; Tschannen, Alain ; Gruden-Pavlović, Maja ; Daul, Claude A.

In: Progress in Theoretical Chemistry and Physics, 2012, vol. 23, p. 25-38

The multideterminental-DFT approach performed to analyze Jahn-Teller (JT) active molecules is described. Extension of this method for the analysis of the adiabatic potential energy surfaces and the multimode JT effect is presented. Conceptually a simple model, based on the analogy between the JT distortion and reaction coordinates gives further information about microscopic origin of the JT...

Université de Fribourg

Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion

Ramanantoanina, Harry ; Gruden-Pavlović, Maja ; Zlatar, Matija ; Daul, Claude A.

In: International Journal of Quantum Chemistry, 2012, p. -

The fullerene anion, C₆₀⁻, within the Ih point group, is a spherical molecule subject to the T ⊗ h Jahn–Teller (JT) distortion. The descent in symmetry goes to the three epikernel subgroups, namely D5d, D3d, and D2h. The last one completely removes the electronic...

Université de Fribourg

DFT Study of the Jahn-Teller Effect in Cu(II) Chelate Complexes

Gruden-Pavlović, Maja ; Zlatar, Matija ; Schläpfer, Carl-Wilhelm ; Daul, Claude A.

In: Journal of Molecular Structure: THEOCHEM, 2010, p. -

Density Functional Theory (DFT) in conjuction with the Intrinsic Distortion Path (IDP) is employed to study the Jahn-Teller (JT) effect in all four diastereoisomers of tris(ethylenediamine)copper(II) ([Cu(en)₃]²⁺) and tris(ethyleneglycol)copper(II) ([Cu(eg)₃]²⁺) complexes. As a consequence of the JT effect all the isomers tetragonally elongate to the C₂ configurations. Although there...

Université de Fribourg

Dissociative electron attachment and electronic excitation in Fe(CO)5

Allan, Michael ; Lacko, M. ; Papp, P. ; Matejčík, Š. ; Zlatar, Matija ; Fabrikant, Ilya I. ; Kočišek, J. ; Fedor, Juraj

In: Physical Chemistry Chemical Physics, 2018, vol. 20, no. 17, p. 11692–11701

In a combined experimental and theoretical study we characterize dissociative electron attachment (DEA) to, and electronically excited states of, Fe(CO)5. Both are relevant for electron-induced degradation of Fe(CO)5. The strongest DEA channel is cleavage of one metal–ligand bond that leads to production of Fe(CO)4−. High- resolution spectra of Fe(CO)4− reveal fine structures at the...