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...
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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...
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In: Pure and Applied Chemistry, 2009, vol. 81, no. 8, p. 1397-1411
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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...
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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...
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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...
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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...
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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...
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In: Monatshefte für Chemie - Chemical Monthly, 2011, vol. 142, no. 6, p. 593-597
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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...
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