In: The Journal of Chemical Physics, 2019, vol. 151, no. 6, p. 064119
We present calculated and measured elastic and vibrational excitation cross sections in benzene with the objective to assess the reliability of the theoretical method and to shed more light on how the electronic motion of the incoming electron is coupled with the nuclear motion of the vibrations. The calculation employed the discrete momentum representation method which involves solving the...
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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...
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In: Journal of Statistical Physics, 2006, vol. 125, no. 1, p. 77-124
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In: Monthly Notices of the Royal Astronomical Society, 2014, vol. 444, no. 4, p. 3780-3791
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In: The European Physical Journal D, 2016, vol. 70, no. 5, p. 1–7
The article briefly reviews three subjects recently investigated in Fribourg: (i) electron collisions with surfaces of ionic liquids, (ii) two-dimensional (2D) electron energy loss spectra and (iii) resonances in absolute cross sections for electronic excitation of unsaturated compounds. Electron energy loss spectra of four ionic liquids revealed a number of excited states, including triplet...
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Thèse de doctorat : Université de Fribourg, 1996 ; Nr. 1142.
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In: Physical Review D, 2013, vol. 88, no. 12, p. 125006
We apply the dynamical mean field theory (DMFT) approximation to the real, scalar φ4 quantum field theory. By comparing to lattice Monte Carlo calculations, perturbation theory and standard mean field theory, we test the quality of the approximation in two, three, four and five dimensions. The quantities considered in these tests are the critical coupling for the transition to the ordered phase...
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In: International Journal of Quantum Chemistry, 2005, vol. 102, p. 119-131
Spin-orbit coupling has been introduced into our newly developed ligand field density functional theory (LFDFT), using the zero-order regular approximation as implemented into the Amsterdam density functional (ADF) code. Application of the formalism to a series of NiX₄²⁻ (X=F⁻, Cl⁻, Br⁻, I⁻) compounds shows the increasing importance of intra-ligand spin-orbit coupling across the F,...
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In: Journal of Physics B: Atomic, Molecular and Optical Physics, 2005, vol. 38, p. 603
Absolute differential elastic and vibrational excitation cross sections have been measured for NO at 135° with resolution of the ²Π1/2 and ²Π3/2 spin-orbit components of the ground electronic term. The electronic fine structure excitation is dominated by the ³Σ⁻ and the ¹Δ resonances of NO⁻, the nonresonant contribution is very small. The cross section is very large, it has about the...
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In: Physical Review Letters, 2004, vol. 93, p. 063201-63204
The electron impact cross section for the transition between the ²Π₁͵₂ and ²Π₁͵₃ spin-orbit components of the ground electronic term of nitric oxide, separated by 15 meV, has been measured as a function of electron energy at a scattering angle of Θ= 135°. It is dominated by the ³Σ⁻ and the ¹Δ resonances. Its magnitude is very large, at peak about equal to that of the elastic...
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