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  • 1.
    Agåker, Marcus
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics II.
    Käämbre, Tanel
    Glover, Chris
    Schmitt, Thorsten
    Mattesini, Maurizio
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Söderström, Johan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Resonant inelastic soft x-ray scattering at double core excitations in solid LiCl2006In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 73, no 24, article id 245111Article in journal (Refereed)
    Abstract [en]

    Inelastic soft x-ray scattering in LiCl, resonantly enhanced at states with two Li 1s vacancies, is investigated. States in which both excited electrons are localized during the double core hole lifetime, in which one of the electrons delocalize, as well as triply excited states in which the double core excitation is accompanied by a valence-to-conduction band excitation, contribute to the scattering. The angular momentum symmetry of the involved states and the vibronic coupling during the scattering process are reflected in the angular anisotropy. The effect on the local electronic structure of multiple core holes is theoretically studied by means of supercell band calculations.

  • 2.
    Agåker, Marcus
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Söderström, Johan
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Käämbre, Tanel
    Glover, C
    Gridneva, L
    Department of Physics and Materials Science, Physics II. Physics IV.
    Schmitt, Thorsten
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Augustsson, Andreas
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Mattesini, M
    Ahuja, Rajeev
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Rubensson, Jan-Erik
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II. Physics IV.
    Resonant inelastic soft X-ray scattering at hollow lithium states in solid LiCl2004In: Physical Review Letters, Vol. 93Article in journal (Refereed)
  • 3. Alagia, M
    et al.
    Richter, R
    Stranges, S
    Agåker, Marcus
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Ström, Magnus
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Söderström, Johan
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Såthe, Conny
    Department of Physics and Materials Science, Physics II.
    Feifel, Raimund
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Sorensen, Stacey
    de Fanis, A
    Ueda, K
    Fink, R
    Rubensson, Jan-Erik
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Core level ionization dynamics in small molecules studied by x-ray-emission threshold-electron coincidence spectroscopy2005In: Physical Review A, Vol. 71, no 1Article in journal (Refereed)
  • 4. Andersson, E.
    et al.
    Linusson, P.
    Fritzsche, S.
    Hedin, Lage
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Eland, John H. D.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Karlsson, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Feifel, Raimund
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Formation of Kr3+ via core-valence doubly ionized intermediate states2012In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 85, no 3, p. 032502-Article in journal (Refereed)
    Abstract [en]

    The time-of-flight photoelectron-photoion coincidence technique has been used to study single-photon 3d(9)4p(5) core-valence double ionization of Kr and subsequent Auger decay to triply charged states associated with the 4s(2)4p(3) and 4s(1)4p(4) configurations. The photon energy used was h nu = 150 eV. Multiconfiguration Dirac-Fock calculations were performed both for the doubly ionized intermediate states and the triply ionized final states. The intermediate states of Kr2+ are observed between 120 and 125 eV, whereas the final states of Kr3+ are observed between 74- and 120-eV ionization energy. Assignments of all structures are made based on the present numerical results. The calculated Auger rates give a detailed explanation of the relative line strengths observed.

  • 5.
    Andersson, Egil
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Fritzsche, Stephan
    Linusson, Per
    Hedin, Lage
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Eland, John H. D.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Karlsson, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Feifel, Raimund
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Multielectron coincidence study of the double Auger decay of 3d-ionized krypton2010In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 82, no 4, p. 043418-Article in journal (Refereed)
    Abstract [en]

    Multielectron coincidence data for triple ionization of krypton have been recorded above the 3d ionization threshold at two photon energies (140 and 150 eV). Three principal transition pathways have been observed, two involving double Auger transitions from Kr+, and one involving single Auger transitions from Kr2+ created by direct single-photon double ionization. The decay of the 3d(9) D-2(5/2,3/2) states in Kr+ has been analyzed in some detail and is found to be strongly dominated by cascade processes where two electrons with well-defined energies are emitted. The decay paths leading to the 4s(2)4p(3) S-4, D-2, and P-2 states of Kr3+ are analyzed and energies of seven intermediate states in Kr2+ are given. A preliminary investigation of the decay paths from Kr+ 3d (9)4p(5)nl shake-up states has also been carried out.

  • 6.
    Andersson, Egil
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Niskanen, Johannes
    Hedin, Lage
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Eland, John H. D.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Linusson, Per
    Karlsson, Leif
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Carravetta, V.
    Ågren, Hans
    Feifel, Raimund
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Core-valence double photoionization of the CS2 molecule2010In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 133, no 9, p. 094305-Article in journal (Refereed)
    Abstract [en]

    Double photoionization spectra of the CS2 molecule have been recorded using the TOF-PEPECO technique in combination with synchrotron radiation at the photon energies h nu=220, 230, 240, 243, and 362.7 eV. The spectra were recorded in the S 2p and C 1s inner-shell ionization regions and reflect dicationic states formed out of one inner-shell vacancy and one vacancy in the valence region. MCSCF calculations were performed to model the energies of the dicationic states. The spectra associated with a S 2p vacancy are well structured and have been interpreted in some detail by comparison to conventional S 2p and valence photoelectron spectra. The lowest inner-shell-valence dicationic state is observed at the vertical double ionization energy 188.45 eV and is associated with a (2p(3/2))(-1)(2 pi(g))(-1) double vacancy. The spectrum connected to the C 1s vacancy shows a distinct line at 310.8 eV, accompanied by additional broad features at higher double ionization energies. This line is associated with a (C 1s)(-1)(2 pi(g))(-1) double vacancy.

  • 7. Atak, Kaan
    et al.
    Engel, Nicholas
    Lange, Kathrin M.
    Golnak, Ronny
    Gotz, Malte
    Soldatov, Mikhail
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Kosugi, Nobuhiro
    Aziz, Emad F.
    The Chemical Bond in Carbonyl and Sulfinyl Groups Studied by Soft X-ray Spectroscopy and ab Initio Calculations2012In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 13, no 13, p. 3106-3111Article in journal (Refereed)
    Abstract [en]

    The polar character of the sulfinyl bond, which determines many of the properties of dimethyl sulfoxide (DMSO), is a result of charge transfer in low-lying π-type orbitals. This characteristic—together with the wide energy gap between the highest occupied and the lowest unoccupied molecular orbitals of this substance—makes DMSO a relatively inert aprotic solvent with strong nucleophilicity and electrophilicity.

  • 8.
    Augustsson, Andreas
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Materials Chemistry, Structural Chemistry. Department of Physics and Materials Science, Physics II.
    Herstedt, Marie
    Chemistry, Department of Materials Chemistry, Structural Chemistry. Department of Physics and Materials Science, Physics II. strukturkemi.
    Guo, J H
    Edström, Kristina
    Chemistry, Department of Materials Chemistry, Structural Chemistry. Department of Physics and Materials Science, Physics II. strukturkemi.
    Zhuang, G.V
    Ross, P.N
    Rubensson, Jan-Erik
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Materials Chemistry, Structural Chemistry. Department of Physics and Materials Science, Physics II.
    Nordgren, Joseph
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Chemistry, Department of Materials Chemistry, Structural Chemistry. Department of Physics and Materials Science, Physics II.
    Solid electrolyte interphase on graphite Li-ion battery anodes studied by soft X-ray spectroscopy2004In: Phys. Chem. Chem. Phys, Vol. 6, p. 4185-4189Article in journal (Refereed)
    Abstract [en]

    We have measured X-ray absorption and emission near the C Is edge of graphite electrodes cycled in lithium-ion battery cells. Resonantly excited emission spectra of graphite electrodes exhibit features characteristic of both highly oriented pyrolytic graphite as well as polycrystalline graphite. Spectra of three electrodes cycled in two different electrolytes are presented and compared with spectra of the pristine electrode. A solid electrolyte interphase(SEI) was detected on the electrochemically cycled electrodes. By the use of selective excitation, resonant X-ray emission spectra of the SEI-species were obtained and compared to spectra of reference compounds. The SEI on the cycled graphite anode was shown to comprise lithium oxalate (Li2C2O4), lithium succinate (LiO2CCH2CH2CO2Li) and lithium methoxide (LiOCH3).

  • 9. Brandenburg, T
    et al.
    Agåker, Marcus
    Atak, K
    Pflüger, M
    Schwanke, C
    Petit, T
    Lange, K M
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Aziz, E F
    The electronic structure of perfluorodecalin studied by soft X-ray spectroscopy and electronic structure calculations2014In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 16, no 42, p. 23379-23385Article in journal (Refereed)
    Abstract [en]

    Fluorine and carbon K absorption and emission spectra of liquid perfluorodecalin are presented and analyzed in terms of density functional calculations-configuration interaction. A comprehensive view of the electronic structure is given, and site-specific intramolecular interactions are investigated in detail. It is found that, while the outer fluorine atoms have excess charge in the ground state, the lowest excitations must be associated with charge transfer towards the inner carbon atoms.

  • 10. Carabineiro, S A C
    et al.
    De Groot, F M F
    Kjeldgaard, L
    Rubensson, J E
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Nieuwenhuys, B E
    Resonant photoemission of N2O on Ir(110)2004In: Surface Review and Letters, Vol. 11, no 4-5, p. 385-389Article in journal (Refereed)
  • 11. Chatzigeorgiou, E
    et al.
    Århammar, Cecilia
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Gråsjö, Johan
    Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmacy. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Strömme, Maria
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Resonant Inelastic X-ray Scattering on Mesoporous Magnesium Carbonate2019In: The 40th International Conference on Vacuum Ultraviolet and X-ray Physics, San Fransisco, 2019Conference paper (Refereed)
  • 12. Chatzigeorgiou, Evanthia
    et al.
    Århammar, Cecilia
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Gråsjö, Johan
    Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmacy. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Ekholm, Victor
    Såthe, Conny
    Olovsson, Weine
    Bittencourt, Rafael
    Agåker, Marcus
    Yin, Zhong
    Strömme, Maria
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Soft X-ray Spectroscopy on  amorphous and crystalline magnesium carbonate2019In: EUROMAT 2019, 2019, article id 14135Conference paper (Refereed)
  • 13.
    Couto, Rafael C.
    et al.
    Royal Inst Technol, Sch Biotechnol, Theoret Chem & Biol, SE-10691 Stockholm, Sweden.;Univ Fed Goias, Inst Quim, Campus Samambaia,CP 131, BR-74001970 Goiania, Go, Brazil..
    Guarise, Marco
    Lab Nacl Luz Sincrotron, BR-10000 Campinas, SP, Brazil.;Univ Paris 06, Univ Paris 04, UMR7614, Lab Chim Phys Mat & Rayonnement, F-75005 Paris, France..
    Nicolaou, Alessandro
    Synchrotron SOLEIL, Boite Postale 48, F-91192 Gif Sur Yvette, France..
    Jaouen, Nicolas
    Synchrotron SOLEIL, Boite Postale 48, F-91192 Gif Sur Yvette, France..
    Chiuzbaian, Gheorghe S.
    Univ Paris 06, Univ Paris 04, UMR7614, Lab Chim Phys Mat & Rayonnement, F-75005 Paris, France..
    Luening, Jan
    Univ Paris 06, Univ Paris 04, UMR7614, Lab Chim Phys Mat & Rayonnement, F-75005 Paris, France..
    Ekholm, Victor
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Sathe, Conny
    Lund Univ, MAX Lab 4, Box 118, SE-22100 Lund, Sweden..
    Hennies, Franz
    Lund Univ, MAX Lab 4, Box 118, SE-22100 Lund, Sweden..
    Guimaraes, Freddy F.
    Univ Fed Goias, Inst Quim, Campus Samambaia,CP 131, BR-74001970 Goiania, Go, Brazil..
    Agren, Hans
    Royal Inst Technol, Sch Biotechnol, Theoret Chem & Biol, SE-10691 Stockholm, Sweden..
    Gel'mukhanov, Faris
    Royal Inst Technol, Sch Biotechnol, Theoret Chem & Biol, SE-10691 Stockholm, Sweden..
    Journel, Loic
    Univ Paris 06, Univ Paris 04, UMR7614, Lab Chim Phys Mat & Rayonnement, F-75005 Paris, France..
    Simon, Marc
    Univ Paris 06, Univ Paris 04, UMR7614, Lab Chim Phys Mat & Rayonnement, F-75005 Paris, France..
    Kimberg, Victor
    Royal Inst Technol, Sch Biotechnol, Theoret Chem & Biol, SE-10691 Stockholm, Sweden..
    Coupled electron-nuclear dynamics in resonant 1 sigma -> 2 pi x-ray Raman scattering of CO molecules2016In: PHYSICAL REVIEW A, ISSN 2469-9926, Vol. 93, no 3, article id 032510Article in journal (Refereed)
    Abstract [en]

    We present a detailed experimental-theoretical analysis of O K-edge resonant 1 sigma-2 pi inelastic x-ray scattering (RIXS) from carbon monoxide with unprecedented energy resolution. We employ high-level ab initio calculations to compute the potential energy curves of the states involved in the RIXS process and simulate the measured RIXS spectra using the wave-packet-propagation formalism, including Coulomb coupling in the final-state manifold. The theoretical analysis allows us to explain all the key features of the experimental spectra, including some that were not seen before. First, we clearly show the interference effect between different RIXS channels corresponding to the transition via orthogonal (1)Pi(x) and (1)Pi(y) core-excited states of CO. Second, the RIXS region of 13 eV energy loss presents a triple structure, revealed only by the high-resolution measurement. In previous studies, this region was attributed solely to a valence state. Here we show a strong Coulomb mixing of the Rydberg and valence final states, which opens the forbidden RIXS channels to the "dark" final Rydberg states and drastically changes the RIXS profile. Third, using a combination of high-resolution experiment and high-level theory, we improve the vertical bar 4 sigma(-1)2 pi(1)> final-state potential-energy curve by fitting its bottom part with the experiment. Also, the coupling constants between Rydberg and valence states were refined via comparison with the experiment. Our results illustrate the large potential of the RIXS technique for advanced studies of highly excited states of neutral molecules.

  • 14.
    Couto, Rafael C.
    et al.
    Royal Inst Technol, Sch Biotechnol, Theoret Chem & Biol, S-10691 Stockholm, Sweden.;Univ Fed Goias, Inst Quim, Campus Samambaia,CP 131, BR-74001970 Goiania, Go, Brazil..
    Guarise, Marco
    Lab Nacl Luz Sincrotron, BR-10000 Campinas, Brazil.;Univ Paris 06, Univ Paris 04, Lab Chim Phys Matiere & Rayonnement, UMR7614, F-75005 Paris, France..
    Nicolaou, Alessandro
    Synchrotron SOLEIL, BP 48, F-91192 Gif Sur Yvette, France..
    Jaouen, Nicolas
    Synchrotron SOLEIL, BP 48, F-91192 Gif Sur Yvette, France..
    Chiuzbaian, Gheorghe S.
    Univ Paris 06, Univ Paris 04, Lab Chim Phys Matiere & Rayonnement, UMR7614, F-75005 Paris, France..
    Luening, Jan
    Univ Paris 06, Univ Paris 04, Lab Chim Phys Matiere & Rayonnement, UMR7614, F-75005 Paris, France..
    Ekholm, Victor
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Sathe, Conny
    Lund Univ, MAX Lab 4, Box 118, S-22100 Lund, Sweden..
    Hennies, Franz
    Lund Univ, MAX Lab 4, Box 118, S-22100 Lund, Sweden..
    Kimberg, Victor
    Royal Inst Technol, Sch Biotechnol, Theoret Chem & Biol, S-10691 Stockholm, Sweden..
    Guimaraes, Freddy F.
    Univ Fed Goias, Inst Quim, Campus Samambaia,CP 131, BR-74001970 Goiania, Go, Brazil..
    Agren, Hans
    Royal Inst Technol, Sch Biotechnol, Theoret Chem & Biol, S-10691 Stockholm, Sweden..
    Gel'mukhanov, Faris
    Royal Inst Technol, Sch Biotechnol, Theoret Chem & Biol, S-10691 Stockholm, Sweden..
    Journel, Loic
    Univ Paris 06, Univ Paris 04, Lab Chim Phys Matiere & Rayonnement, UMR7614, F-75005 Paris, France..
    Simon, Marc
    Univ Paris 06, Univ Paris 04, Lab Chim Phys Matiere & Rayonnement, UMR7614, F-75005 Paris, France..
    Anomalously strong two-electron one-photon X-ray decay transitions in CO caused by avoided crossing2016In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 6, article id 20947Article in journal (Refereed)
    Abstract [en]

    The unique opportunity to study and control electron-nuclear quantum dynamics in coupled potentials offered by the resonant inelastic X-ray scattering (RIXS) technique is utilized to unravel an anomalously strong two-electron one-photon transition from core-excited to Rydberg final states in the CO molecule. High-resolution RIXS measurements of CO in the energy region of 12-14 eV are presented and analyzed by means of quantum simulations using the wave packet propagation formalism and ab initio calculations of potential energy curves and transition dipole moments. The very good overall agreement between the experimental results and the theoretical predictions allows an in-depth interpretation of the salient spectral features in terms of Coulomb mixing of "dark" with "bright" final states leading to an effective two-electron one-photon transition. The present work illustrates that the improved spectral resolution of RIXS spectra achievable today may call for more advanced theories than what has been used in the past.

  • 15.
    Ekholm, Victor
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Caleman, C
    Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Molecular biophysics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Walz, Marie-Madeleine
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics. Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational Biology and Bioinformatics.
    Werner, Josephina
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Öhrwall, Gunnar
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Björneholm, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Surface propensity of atmospherically relevant carboxylates and alkyl ammonium ions studied by XPS: towards a building-block model of surface propensity based on Langmuir adsorptionManuscript (preprint) (Other academic)
  • 16.
    Ekholm, Victor
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Caleman, Carl
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics. DESY, Ctr Free Elec Laser Sci, Notkestr 85, DE-22607 Hamburg, Germany.
    Bjärnhall Prytz, Nicklas
    Royal Inst Tech, Dept App Phys, Roslagstullsbacken 21, SE-11421 Stockholm, Sweden.
    Walz, Marie-Madeleine
    Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational Biology and Bioinformatics.
    Werner, Josephina
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Öhrwall, Gunnar
    Lund Univ, MAX Lab 4, Box 118, SE-22100 Lund, Sweden.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Björneholm, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Strong Enrichment of Atmospherically Relevant Organic Ions at the Aqueous Interface: The Role of Ion Pairing and Cooperative Effects2018In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 42, p. 27185-27191Article in journal (Refereed)
    Abstract [en]

    Surface affinity, orientation and ion pairing are investigated in mixed and single solute systems of aqueous sodium hexanoate and hexylammonium chloride. The surface sensitive X-ray photoelectron spectroscopy technique has been used to acquire the experimental results, while the computational data have been calculated using molecular dynamics simulations. By comparing the single solute solutions with the mixed one, we observe a non-linear surface enrichment and reorientation of the organic ions with their alkyl chains pointing out of the aqueous surface. We ascribe this effect to ion paring between the charged functional groups on the respective organic ion and hydrophobic expulsion of the alkyl chains from the surface in combination with van der Waals interactions between the alkyl chains. These cooperative effects lead to a substantial surface enrichment of organic ions, with consequences for aerosol surface properties.

  • 17.
    Ekholm, Victor
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Gråsjö, Johan
    Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmacy. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Dong, Minjie
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Björneholm, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Såthe, Conny
    Uppsala University.
    Chatzigeorgiou, Evanthia
    Agåker, Marcus
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Harada, Yoshihisa
    Miyawaki, Jun
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics. Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Aqueous carbonate and bicarbonate ions studied by RIXS at the O K-edgeManuscript (preprint) (Other academic)
  • 18.
    Ekholm, Victor
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics. Uppsala Univ, Dept Phys & Astron, POB 516, SE-75120 Uppsala, Sweden.
    Vazdar, Mario
    Rudjer Boskovic Inst, Bijenicka Cesta 54, Zagreb 10000, Croatia.
    Mason, Philip E.
    Acad Sci Czech Republ, Inst Organ Chem & Biochem, Flemingovo Nam 2, CR-16610 Prague 6, Czech Republic.
    Bialik, Erik
    Lund Univ, Dept Chem, Phys Chem, POB 124, SE-22100 Lund, Sweden.
    Walz, Marie-Madeleine
    Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational Biology and Bioinformatics. Uppsala Univ, Dept Cell & Mol Biol Computat Biol & Bioinformat, POB 596, SE-75124 Uppsala, Sweden.
    Ohrwall, Gunnar
    Lund Univ, MAX Lab 4, POB 118, SE-22100 Lund, Sweden.
    Werner, Josephina
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Jungwirth, Pavel
    Acad Sci Czech Republ, Inst Organ Chem & Biochem, Flemingovo Nam 2, CR-16610 Prague 6, Czech Republic.
    Björneholm, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Anomalous surface behavior of hydrated guanidinium ions due to ion pairing2018In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 148, no 14, article id 144508Article in journal (Refereed)
    Abstract [en]

    Surface affinity of aqueous guanidinium chloride (GdmCl) is compared to that of aqueous tetrapropylammonium chloride (TPACl) upon addition of sodium chloride (NaCl) or disodium sulfate (Na2SO4). The experimental results have been acquired using the surface sensitive technique X-ray photoelectron spectroscopy on a liquid jet. Molecular dynamics simulations have been used to produce radial distribution functions and surface density plots. The surface affinities of both TPA(+) and Gdm(+) increase upon adding NaCl to the solution. With the addition of Na2SO4, the surface affinity of TPA(+) increases, while that of Gdm(+) decreases. From the results of MD simulations it is seen that Gdm(+) and SO42- ions form pairs. This finding can be used to explain the decreased surface affinity of Gdm(+) when co-dissolved with SO42- ions. Since SO42- ions avoid the surface due to the double charge and strong water interaction, the Gdm(+)-SO42- ion pair resides deeper in the solutions' bulk than the Gdm(+) ions. Since TPA(+) does not form ion pairs with SO42-, the TPA(+) ions are instead enriched at the surface.

  • 19. Engel, Nicholas
    et al.
    Atak, Kaan
    Lange, Kathrin M.
    Gotz, Malte
    Soldatov, Mikhail
    Golnak, Ronny
    Suljoti, Edlira
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Aziz, Emad F.
    DMSO-Water Clustering in Solution Observed in Soft X-ray Spectra2012In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 3, no 24, p. 3697-3701Article in journal (Refereed)
    Abstract [en]

    The significant deviation from the ideality of dimethyl sulfoxide (DMSO)/water mixtures can be addressed based on the change of the local molecular orbitals of each solvent upon mixing. Oxygen K-edge absorption and emission spectra of DMSO/water solutions were measured using the liquid microjet technique. The spectra demonstrate that the hydrogen bond network in liquid water is already influenced at small DMSO concentrations, and at the molar fraction x(DMSO) = 0.43 we find strong evidence of DMSO-water clustering reflected by the influence on the occupied molecular orbitals.

  • 20.
    Englund, Carl-Johan
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Agåker, Marcus
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Fredriksson, Pierre
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Olsson, Anders
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Johansson, Niklas
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Nordgren, Joseph
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    An ultra-high vacuum chamber for scattering experiments featuring in-vacuum continuous in-plane variation of the angle between entrance and exit vacuum ports2015In: Review of Scientific Instruments, ISSN 0034-6748, E-ISSN 1089-7623, Vol. 86, no 9, article id 095110Article in journal (Refereed)
    Abstract [en]

    A concept that enables in-vacuum continuous variation of the angle between two ports in one plane has been developed and implemented. The vacuum chamber allows for measuring scattering cross sections as a function of scattering angle and is intended for resonant inelastic X-ray scattering experiments. The angle between the ports can be varied in the range of 30 degrees-150 degrees, while the pressure change is less than 2 x 10(-10) mbars.

  • 21.
    Ertan, Emelie
    et al.
    Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden..
    Kimberg, Victor
    Royal Inst Technol, Theoret Chem & Biol, S-10691 Stockholm, Sweden.;Siberian Fed Univ, Inst Nanotechnol Spect & Quantum Chem, Krasnoyarsk 660041, Russia..
    Gel'mukhanov, Faris
    Royal Inst Technol, Theoret Chem & Biol, S-10691 Stockholm, Sweden.;Siberian Fed Univ, Inst Nanotechnol Spect & Quantum Chem, Krasnoyarsk 660041, Russia..
    Hennies, Franz
    Lund Univ, MAX Lab 4, S-22100 Lund, Sweden..
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Schmitt, Thorsten
    Paul Scherrer Inst, Swiss Light Source, CH-5232 Villigen, Switzerland..
    Strocov, Vladimir N.
    Paul Scherrer Inst, Swiss Light Source, CH-5232 Villigen, Switzerland..
    Zhou, Kejin
    Paul Scherrer Inst, Swiss Light Source, CH-5232 Villigen, Switzerland.;Diamond Light Source Ltd, Diamond House,Harwell Sci & Innovat Campus, Didcot OX11 0DE, Oxon, England..
    Iannuzzi, Marcella
    Univ Zurich, Inst Phys Chem, CH-8057 Zurich, Switzerland..
    Foehlisch, Alexander
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Albert Einstein Str 15, D-12489 Berlin, Germany..
    Odelius, Michael
    Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden..
    Pietzsch, Annette
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Albert Einstein Str 15, D-12489 Berlin, Germany..
    Theoretical simulations of oxygen K-edge resonant inelastic x-ray scattering of kaolinite2017In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 95, no 14, article id 144301Article in journal (Refereed)
    Abstract [en]

    Near-edge x-ray absorption fine structure (NEXAFS) and resonant inelastic x-ray scattering (RIXS) measurements at the oxygen K edge were combined with theoretical spectrum simulations, based on periodic density functional theory and nuclear quantum dynamics, to investigate the electronic structure and chemical bonding in kaolinite Al2Si2O5(OH)(4). We simulated NEXAFS spectra of all crystallographically inequivalent oxygen atoms in the crystal and RIXS spectra of the hydroxyl groups. Detailed insight into the ground-state potential energy surface of the electronic states involved in the RIXS process were accessed by analyzing the vibrational excitations, induced by the core excitation, in quasielastic scattering back to the electronic ground state. In particular, we find that the NEXAFS pre-edge is dominated by features related to OH groups within the silica and alumina sheets, and that the vibrational progression in RIXS can be used to selectively probe vibrational modes of this subclass of OH groups. The signal is dominated by the OH stretching mode, but also other lower vibrational degrees of freedom, mainly hindered rotational modes, contribute to the RIXS signal.

  • 22.
    Gråsjö, Johan
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Andersson, Egil
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Forsberg, Johan
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Aziz, Emad
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Brena, Barbara
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Johansson, Christian
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Nordgren, Joseph
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Duda, Laurent
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Hansson, Per
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Oxygen K-edge studies of water poor surfactant gel systems2008Conference paper (Other (popular science, discussion, etc.))
  • 23.
    Guo, J H
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Lou, Y
    Augustsson, A
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Kashtanov, S
    Rubensson, J E
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Shuh, D K
    Ågren, H
    Nordgren, J
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Molecular structure of alcohol-water mixtures2003In: Physical Review Letters, Vol. 91, no 15Article in journal (Refereed)
  • 24.
    Guo, J H
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Luo, Yi
    Augustsson, A
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics II. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics I.
    Rubensson, J E
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics II. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics I.
    Såthe, C
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics II. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics I.
    Ågren, H
    Siegbahn, Hans
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics II. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics I.
    Nordgren, J
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics II. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics I.
    X-ray emission spectroscopy of hydrogen bonding and electronic structure of liquid water2005In: Physical Review Letters, Vol. 89, no 13Article in journal (Refereed)
  • 25. Guo, Jinghua
    et al.
    Luo, Yi
    Augustsson, Andreas
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Kashtanov, S
    Rubensson, Jan-Erik
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Shuh, D
    Zhuang, V
    Ross, P
    Ågren, Hans
    Nordgren, Joseph
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.