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Université de Fribourg

New light on the Kr⁻(4p⁵5s²) Feshbach resonances: high-resolution electron scattering experiments and B-spline R-matrix calculations

Hoffmann, T. H. ; Ruf, M.-W. ; Hotop, Hartmut ; Zatsarinny, O. ; Bartschat, K. ; Allan, Michael

In: Journal of Physics B: Atomic, Molecular and Optical Physics, 2010, vol. 43, no. 8, p. 085206

In a joint experimental and theoretical effort, we carried out a detailed study of electron scattering from Kr atoms in the energy range of the low-lying Kr⁻($4p^5 5s^2$) Feshbach resonances. Absolute angle-differential cross sections for elastic electron scattering were measured over the energy range 9.3–10.3 eV with an energy width of about 13 meV at scattering angles between 10° and...

Université de Fribourg

Electron-induced chemistry of alcohols

Ibănescu, Bogdan C. ; May, Olivier ; Monney, Angèle ; Allan, Michael

In: Physical Chemistry Chemical Physics, 2007, vol. 9, p. 3163-3173

We studied dissociative electron attachment to a series of compounds with one or two hydroxyl groups. For the monoalcohols we found, apart from the known fragmentations in the 6–12 eV range proceeding via Feshbach resonances, also new weaker processes at lower energies, around 3 eV. They have a steep onset at the dissociation threshold and show a dramatic D/H isotope effect. We assigned...

Université de Fribourg

Cleavage of the ether bond by electron impact: differences between linear ethers and tetrahydrofuran

Ibănescu, Bogdan C. ; May, Olivier ; Allan, Michael

In: Physical Chemistry Chemical Physics, 2008, vol. 10, p. 1507-1511

Dissociative electron attachment (DEA) to diethyl ether yielded primarily the C₂H₅O⁻ ion, with a strong Feshbach resonance band at 9.1 eV and a weaker shape resonance band at 3.89 eV. Very similar spectra were obtained for dibutyl ether, with C₄H₉O⁻ bands at 8.0 and 3.6 eV. Some of these primary ions subsequently lost H₂ and yielded weaker signals of the C₂H₃O⁻ and...

Université de Fribourg

A dramatic difference between the electron-driven dissociation of alcohols and ethers and its relation to Rydberg states

Ibănescu, Bogdan C. ; Allan, Michael

In: Physical Chemistry Chemical Physics, 2008, vol. 10, p. 5232 - 5237

A difference was observed in the reactivity of alcohols and ethers toward free electrons. Whereas the lowest core-excited state of the negative ion—a ²(n,3s²) Feshbach resonance—of the alcohols readily dissociates by losing a hydrogen atom, ethers show no observable signal from this resonance. This difference in reactivity has a parallel in the anomalous shapes and energies of the...

Université de Fribourg

Experimental evidence on the mechanism of dissociative electron attachment to formic acid

Janečková, Radmila ; Kubala, Dušan ; May, Olivier ; Fedor, Juraj ; Allan, Michael

In: Physical Review Letters, 2013, vol. 111, no. 21, p. 213201

Two mechanisms for dissociative electron attachment in HCOOH, the formation of HCOO−+H, were proposed in the literature: (i) via a direct electron attachment into a σ∗ resonance, augmented by dipole binding of the incident electron [G. A. Gallup et al., Phys. Rev. A 79, 042701 (2009)], and (ii) with the 1.8 eV π∗ resonance as a doorway state, linked to the products by...

Université de Fribourg

Importance of time scale and local environment in electron-driven proton transfer. The anion of acetoacetic acid

Keolopile, Zibo G. ; Gutowski, Maciej ; Buonaugurio, Angela ; Collins, Evan ; Zhang, Xinxing ; Erb, Jeremy ; Lectka, Thomas ; Bowen, Kit H. ; Allan, Michael

In: Journal of the American Chemical Society, 2015, vol. 137, no. 45, p. 14329–14340

Anion photoelectron spectroscopy (PES) and electron energy-loss spectroscopy (EELS) probe different regions of the anionic potential energy surface. These complementary techniques provided information about anionic states of acetoacetic acid (AA). Electronic structure calculations facilitated the identification of the most stable tautomers and conformers for both neutral and anionic AA and...

Université de Fribourg

The electronic structure of TEMPO, its cation and anion

Kubala, D. ; Regeta, K. ; Janečková, R. ; Fedor, Juraj ; Grimme, S. ; Hansen, A. ; Nesvadba, P. ; Allan, Michael

In: Molecular Physics, 2013, p. -

The electronic structure of TEMPO (2,2,6,6-Tetramethylpiperidine-N-oxyl) and its cation and anion were studied experimentally using the electron spectroscopy techniques, dissociative electron attachment (DEA) spectroscopy, electron energy-loss spectroscopy, measurement of elastic and vibrational excitation (VE) cross sections and HeI photoelectron spectroscopy. The experiments were supplemented...

Université de Fribourg

Shape and core-excited resonances in thiophene

Loupas, Alexandra ; Regeta, Khrystyna ; Allan, Michael ; Gorfinkiel, Jimena D.

In: The Journal of Physical Chemistry A, 2018, vol. 122, no. 4, p. 1146–1155

We present a comprehensive study of resonance formation in electron collisions with thiophene. Detailed calculations have been performed using the ab initio R-matrix method. Absolute differential cross sections for electron impact excitation up to 18 eV and for two scattering angles, 90 and 135°, have been measured. Agreement between the calculated and measured experimental cross sections is...