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...
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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: Physical Review A, 2011, vol. 83, no. 5, p. 052701
Absolute vibrational excitation cross sections were measured for diacetylene (1,3-butadiyne). The selectivity of vibrational excitation reveals detailed information about the shape resonances. Excitation of the C≡C stretch and of double quanta of the C-H bend vibrations reveals a ²Πu resonance at 1 eV (autodetachment width ~30 meV) and a ²Πg resonance at 6.2 eV...
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Thèse de doctorat : Université de Fribourg, 2009.
The broad aim of the present work was to improve our understanding of dissociative electron attachment (DEA) processes mediated by Feshbach resonances. DEA represents an important class of processes leading to electron-driven chemical change. Depending on the nature of the resonance (the transient negative ion) which mediates it, DEA processes can be divided into several types. Out of these, the...
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In: Physical Review A, 2010, vol. 82, p. 010701
Absolute partial cross sections for the formation of CN⁻ in dissociative electron attachment to HCN and DCN have been measured using a time-of-flight ion spectrometer combined with a trochoidal electron monochromator to be 940pm² for CN⁻/HCN and 340pm² for CN⁻/DCN at peaks of the bands due to the ²Π-shape resonance. The dissociative electron attachment bands were then recorded under...
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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: 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: Physical Review A, 2010, vol. 81, no. 04, p. 042706
Absolute differential elastic and vibrational excitation cross sections up to v=11 were measured for CO in scattering angle ranges extending to 180° at energies between 0.2 and 5 eV (and an elastic measurement at 10 eV). The lowest angles were 0° for inelastic scattering and between 5° and 20° for elastic scattering, depending on energy. Integral cross sections were derived by integrating...
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In: Physcial Review A, 2010, vol. 31, no. 4, p. 042702
We present an improved nonlocal resonance model for electron-HCl collisions. The short-range part of the model is fitted to ab initio electron-scattering eigenphase sums calculated using the Schwinger multichannel method, while the long-range part is based on the ab initio potential-energy curve of the bound anion HCl-. This model significantly improves the agreement of nonlocal resonance...
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