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Université de Fribourg

A new method to describe the multimode Jahn-Teller effect using density functional theory

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

In: Springer Series in Chemical Physics, 2010, vol. 97, p. 131-165

A new method for the analysis of the adiabatic potential energy surfaces of Jahn–Teller (JT) activemolecules is presented. It is based on the analogy between the JT distortion and reaction coordinates. Within the harmonic approximation the JT distortion can be analysed as the linear combination of all totally symmetric normal modes in the low symmetry minimum energy conformation. Contribution...

Université de Fribourg

Intrinsic distortion path in the analysis of the Jahn–Teller effect

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

In: Journal of Molecular Structure: THEOCHEM, 2010, vol. 954, p. 86-93

The multideterminental-DFT approach was performed in order to calculate the Jahn–Teller (JT) parameters for the JT active molecules. Within the harmonic approximation the JT distortion can be analysed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows to calculate the Intrinsic Distortion Path (IDP), exactly from...

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 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

Excited states of Pt(PF₃)₄ andb their role in focused electron beam nanofabrication

Zlatar, Matija ; Allan, Michael ; Fedor, Juraj

In: The Journal of Physical Chemistry C, 2016, vol. 120, no. 19, p. 10667–10674

Electron induced chemistry of metal-containing precursor molecules is central in focused electron beam induced deposition (FEBID). While some elementary processes leading to precursor decomposition were quantitatively characterized, data for neutral dissociation is missing. We provide this data for the model precursor Pt(PF3)4 by using the available cross sections for electronic excitation...

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

Kinetics, mechanism, and DFT calculations of thermal degradation of a Zn(II) complex with N-benzyloxycarbonylglycinato ligands

Ristović, Maja Šumar ; Pavlović, Maja Gruden ; Zlatar, Matija ; Blagojević, Vladimir ; Anđelković, Katarina ; Poleti, Dejan ; Minić, Dragica M.

In: Monatshefte für Chemie - Chemical Monthly An International Journal of Chemistry, 2012, p. -

A Zn(II) complex with N-benzyloxycarbonylglycinato ligands was studied by non-isothermal methods, in particular Kissinger–Akahira–Sunose’s method, and further analysis of these results was performed by Vyazovkin’s algorithm and an artificial compensation effect. Density functional theory calculations of thermodynamic quantities were performed, and results obtained by both methods...