In: The Journal of Chemical Physics, 2015, vol. 142, no. 14, p. 144312
We report a very detailed test of the ab initio discrete momentum representation (DMR) method of calculating vibrational excitation of polyatomic molecules by electron impact, by comparison of its results with an extensive set of experimental data, covering the entire range of scattering angles from 10∘ to 180∘ and electron energies from 0.4 to 20 eV. The DMR calculations were carried out by...
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In: Physical Review A, 2015, vol. 91, no. 1, p. 012707
We measured differential cross sections for exciting the three lowest electronically excited states in furan, as functions both of electron energy and of scattering angle. Emphasis of the present work is on recording detailed excitation functions, revealing resonances in the excitation process. The cross section for the first triplet state has a shoulder in the first 2 eV above threshold,...
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In: The Journal of Physical Chemistry A, 2014, vol. 118, no. 41, p. 9734–9744
We have measured and calculated differential and integral cross sections for elastic and vibrationally inelastic electron scattering by diacetylene molecules at electron energies from 0.5 to 20 eV in the whole range of scattering angles from 0 to 180°. The calculations were carried out using the discrete momentum representation method (DMR), which is based on the two-channel Lippmann–Schwinger...
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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...
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In: Physical Review Letters, 2013, vol. 110, no. 20, p. 203201
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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...
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In: Physical Review A - Atomic, Molecular and Optical Physics, 2012, vol. 86, no. 6, p. 062709
The discrete-momentum-representation theory with short-range correlation and polarization approximated by local-density-functional theory has been augmented by connecting the short-range potential to an asymptotic polarization tensor. The capacity of this theory to correctly describe the coupling of a free electron with nuclear motion is tested by a detailed comparison of calculated and measured...
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In: Physical Chemistry Chemical Physics, 2012, no. 9, p. 2979-2982
Experimental absolute cross sections for dissociative electron attachment (DEA) to Pt(PF₃)₄ are presented. Fragment anions resulting from the loss of one, two, three and four PF₃ ligands as well as the Pt(PF₃)F⁻ and the F⁻ ions were observed. The parent anion Pt(PF₃)⁻₄ is too short-lived to be detected. The dominant process is loss of one ligand, with a very large cross section...
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In: Physical Chemistry Chemical Physics, 2011, vol. 13, p. 20939-20945
Singlet and triplet excited states of trans-azobenzene have been measured in the gas phase by electron energy loss spectroscopy (EELS). In order to interpret the strongly overlapping singlet and triplet bands in the spectra a set of large-scale correlated quantum Monte-Carlo (QMC) simulations was performed. The EELS/QMC combination of methods yields an excellent agreement between theory and...
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In: Journal of Chemical Physics, 2011, vol. 134, no. 20, p. 204309
Experimental absolute differential cross sections for elastic scattering, and for vibrational and electronic excitation of Pt(PF₃)₄ by low-energy electrons are presented. The elastic cross sections have a deep angle-dependent Ramsauer-Townsend minimum (Emin = 0.26 eV at θ = 135°). The angular distributions of the elastic cross section at and above 6.5 eV show an...
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