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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.
    The molecular structure of alcohol-water mixtures determined by soft-X-ray absorption and emission spectroscopy2004In: Journal of Electron Spectroscopy and Related Phenomena, Vol. 137-40, no SI, p. 425-428Article in journal (Refereed)
  • 26. Kashtanov, S
    et al.
    Augustsson, Andreas
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics I. Physics II.
    Luo, Yi
    Guo, J H
    Såthe, Conny
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics I. Physics II.
    Rubensson, Jan-Erik
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics I. Physics II.
    Siegbahn, Hans
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics I. Physics II.
    Nordgren, Joseph
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics I. Physics II.
    Ågren, Hans
    Local structures of liquid water studied by x-ray emission spectroscopy2004In: Physical Review B, Vol. 69, no 2Article in journal (Refereed)
  • 27. Kashtanov, S
    et al.
    Augustsson, Andreas
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Rubensson, Jan-Erik
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Nordgren, Joseph
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Ågren, Hans
    Guo, Jinghua
    Luo, Yi
    Chemical and electronic structures of liquid methanol from x-ray emission spectroscopy and density functional theory2005In: Physical Review B, Vol. 71, no 10Article in journal (Refereed)
  • 28. Kimberg, Victor
    et al.
    Sanchez-Gonzalez, Alvaro
    Mercadier, Laurent
    Weninger, Clemens
    Lutman, Alberto
    Ratner, Daniel
    Coffee, Ryan
    Buchner, Maximilian
    Mucke, Melanie
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Agåker, Marcus
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Såthe, Conny
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Bostedt, Christoph
    Nordgren, Joseph
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Rohringer, Nina
    Stimulated X-ray Raman scattering - a critical assessment of the building block of nonlinear X-ray spectroscopy2016In: Faraday discussions (Online), ISSN 1359-6640, E-ISSN 1364-5498, Vol. 194, p. 305-324Article in journal (Refereed)
    Abstract [en]

    With the invention of femtosecond X-ray free-electron lasers (XFELs), studies of light-induced chemical reaction dynamics and structural dynamics reach a new era, allowing for time-resolved X-ray diffraction and spectroscopy. To ultimately probe coherent electron and nuclear dynamics on their natural time and length scales, coherent nonlinear X-ray spectroscopy schemes have been proposed. In this contribution, we want to critically assess the experimental realisation of nonlinear X-ray spectroscopy at current-day XFEL sources, by presenting first experimental attempts to demonstrate stimulated resonant X-ray Raman scattering in molecular gas targets.

  • 29. Kjeldgaard, Lisbeth
    et al.
    Käämbre, Tanel
    Schiessling, Joachim
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics V. Physics II.
    Marenne, J.
    O´Shea, J. N.
    Schnadt, Joachim
    Glover, C. J.
    Nagasono, M.
    Nordlund, Dennis
    Garnier, M. G.
    Qian, Limin
    Rubensson, Jan-Erik
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics V. Physics II.
    Rudolf, P.
    Mårtensson, Nils
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics V. Physics II.
    Nordgren, Joseph
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics V. Physics II.
    Brühwiler, Paul
    Department of Physics and Materials Science, Physics V. Physics II.
    Intramolecular vibronic dynamics in molecular solids: C-602005In: Physical Review B, Vol. 72, no 20, p. 205414-15Article in journal (Refereed)
  • 30.
    Käämbre, Tanel
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics II.
    Schiessling, Joachim
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics V.
    Kjeldgaard, Lisbeth
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics V.
    Qian, Limin
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics II.
    Marenne, I.
    O´Shea, James N.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics V.
    Schnadt, Joachim
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics V.
    Nordlund, Dennis
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics V.
    Glover, C. J.
    Rubensson, Jan-Erik
    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 and Astronomy, Molecular and condensed matter physics.
    Rudolf, P.
    Mårtensson, Nils
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics V.
    Nordgren, Joseph
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics II.
    Brühwiler, Paul A.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics V.
    Bulk electronic structure of K3C60 as revealed by soft x-rays2007In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 75, no 19, p. 195432-Article in journal (Refereed)
    Abstract [en]

    We present C 1s x- ray absorption, x- ray emission, and resonant inelastic x- ray scattering (RIXS ) spectra of single- phase crystalline K3C60. The comparison to valence- band photoelectron spectra from the same sample facilitates identification of the contribution from surface and bulk electronic states in the latter. Bulk- sensitive techniques show that the valence bands of K3C60 and pure C-60 are characterized by spectral features of similar width, in agreement with the predictions of band- structure calculations. Symmetry selectivity in the RIXS process allows us to assign peaks in the C 1s absorption spectrum, demonstrating a close correspondence with pure C-60 also in the conduction band. The symmetry selectivity is as pronounced in K3C60 as in pure C-60, indicating that the local C-60 symmetry is not appreciably affected by the K doping, either in the ground state or intermediate state, on the time scale of 6 fs.

  • 31. Lange, Kathrin M.
    et al.
    Koennecke, Rene
    Soldatov, Mikhail
    Golnak, Ronny
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Soldatov, Alexander
    Aziz, Emad F.
    On the Origin of the Hydrogen-Bond-Network Nature of Water: X-Ray Absorption and Emission Spectra of Water-Acetonitrile Mixtures2011In: Angewandte Chemie International Edition, ISSN 1433-7851, E-ISSN 1521-3773, Vol. 50, no 45, p. 10621-10625Article in journal (Refereed)
    Abstract [en]

    A liquid microjet was used to obtain oxygen K-edge X-ray absorption and emission spectra of water–acetonitrile mixtures of various compositions. The observed spectral changes are unambiguously related to the increasing number of broken hydrogen bonds with decreasing water concentration, and the hydrogen-bond network of liquid water can thus be addressed on purely experimental grounds without the need for theoretical modeling.

  • 32. Lange, Kathrin M.
    et al.
    Soldatov, Mikhail
    Golnak, Ronny
    Gotz, Malte
    Engel, Nicholas
    Koennecke, Rene
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Aziz, Emad F.
    X-ray emission from pure and dilute H2O and D2O in a liquid microjet: Hydrogen bonds and nuclear dynamics2012In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 15, p. 155104-Article in journal (Refereed)
    Abstract [en]

    Knowledge about the hydrogen bond network of water is essential for understanding its anomalies as well as its special role for biochemical systems. Different types of x-ray spectroscopy allow probing of the molecular orbitals of water, revealing the electronic structure which reflects the hydrogen bond conformations. In this work a recently developed high-resolution x-ray emission spectrometer was used in combination with the microjet technique for recording spectra of liquid H2O and D2O and their mixtures with acetonitrile. Variation of the nuclear dynamics via isotope substitution and variation of the hydrogen bond conformation via dissolution in acetonitrile was investigated. These two effects have two clearly distinguishable spectral fingerprints.

  • 33.
    Liu, Lei
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Earth Sciences, Department of Earth Sciences, Mineralogy Petrology and Tectonics.
    Huang, Shuo
    Vitos, Levente
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Dong, Minjie
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Bykova, Elena
    Zhang, Dongzhou
    Almqvist, Bjarne S.G.
    Uppsala University, Disciplinary Domain of Science and Technology, Earth Sciences, Department of Earth Sciences, Geophysics.
    Ivanov, Sergey
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Varga, Bela
    Varga, Lajos
    Lazor, Peter
    Uppsala University, Disciplinary Domain of Science and Technology, Earth Sciences, Department of Earth Sciences, Mineralogy Petrology and Tectonics.
    Pressure-induced magnetovolume effect in CoCrFeAl high-entropy alloy2019In: Communications Physics, E-ISSN 2399-3650, Vol. 2, article id 42Article in journal (Refereed)
    Abstract [en]

    High-entropy alloys (HEAs) composed of multiple-principal elements with (nearly) equimolar ratio establish a new conceptual framework for alloy design and hold a promise for extensive applications in industry, akin to the controlled expansion alloys (CEAs), such as Invar alloys. Spontaneously, one question emerges - would it be possible to synthesize a novel class of alloys combining the virtues of both CEAs and HEAs? Here, we report the pressure-induced magnetovolume effect in the body-centered-cubic CoCrFeAl HEA coupled with magnetic phase transitions from ferromagnetic to paramagnetic, and to non-magnetic states, originating from the successive collapses of local magnetic moments of Co and Fe. The observed magnetovolume anomalies, occurring in a progressive way, tailor appreciably the coefficient of thermal expansion of CoCrFeAl. These results further strengthen HEAs’ anticipated potential for designing multifunctional materials in virtue of their multiple outstanding properties, and reveal possible routes for their future synthesis.

  • 34. Lucchese, Robert
    et al.
    Söderström, Johan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Tanaka, Takahiro
    Hoshino, Masaki
    Kitajima, Masashi
    Tanaka, Hiroshi
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics II.
    Ueda, Kiyoshi
    Vibrationally resolved partial cross sections and asymmetry parameters for nitrogen K-shell photoionization of the N2O molecule2007In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 76, no 1, p. 012506-Article in journal (Refereed)
    Abstract [en]

    We have measured the vibrationally resolved partial cross sections σ(v1,v2,v3) and asymmetry parameters β(v1,v2,v3) for Nc and Nt K-shell photoionization of the N2O molecule in the σ* shape resonance region above the Nt and Nc K-shell ionization thresholds. Nc K-shell photoionization of the N2O molecule predominantly causes the excitation of the quasisymmetric vibrations (v1), whereas Nt K-shell photoionization causes both quasisymmetric and quasiantisymmetric vibrations (v1 and v3) to be excited. The shape resonance energy in the Nc K-shell photoionization increases with an increase in v1. The β(v1,0,0) curves for the Nc K-shell photoionization exhibit maxima at energies close to the shape resonance energies for the individual values of v1. The shape resonance energy in the Nt K-shell photoionization decreases with an increase in v1 and slightly increases with an increase in v3. The β(v1,0,0) curves show a significant state dependence in the region of the shape resonance, with the curves shifting to lower energy as v1 increases. The vibrational state dependence of the cross sections σ(v1,v2,v3) and asymmetry parameters β(v1,v2,v3) are well reproduced by the theoretical calculations using the multichannel Schwinger configuration interaction (MCSCI) method, including both the Nc and Nt ion states.

  • 35.
    Magnuson, Martin
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics II.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Föhlisch, A
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Wassdahl, N
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Nilsson, A
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Mårtensson, Nils
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    X-ray fluorescence spectra of metals excited below threshold2003In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 68, no 4, article id 045119Article in journal (Refereed)
    Abstract [en]

    X-ray scattering spectra of Cu and Ni metals have been measured using monochromatic synchrotron radiation tuned from far above to more than 10 eV below threshold. Energy conservation in the scattering process is found to be sufficient to explain the modulation of the spectral shape, neglecting momentum conservation and channel interference. At excitation energies close to and above threshold, the emission spectra map the occupied local partial density of states. For the subthreshold excitations, the high-energy flank of the inelastic scattering exhibits a Raman-type linear dispersion, and an asymmetric low-energy tail develops. For excitation far below threshold the emission spectra are proportional to a convolution of the occupied and unoccupied local partial densities of states.

  • 36. Miao, Q.
    et al.
    Liu, J. C.
    Agren, H.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Gel'mukhanov, F.
    Dissociative X-ray Lasing2012In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 109, no 23, p. 233905-Article in journal (Refereed)
    Abstract [en]

    X-ray lasing is predicted to ensue when molecules are pumped into dissociative core-excited states by a free-electron-laser pulse. The lasing is due to the population inversion created in the neutral dissociation product, and the process features self-trapping of the x-ray pulse at the gain ridge. Simulations performed for the HCl molecule pumped at the 2p(1/2) -> 6 sigma resonance demonstrate that the scheme can be used to create ultrashort coherent x-ray pulses.

  • 37.
    Nordgren, Joseph
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Butorin, Sergei
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Duda, Laurent
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Guo, Jinghua
    Rubensson, Jan-Erik
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics II.
    Soft x-ray fluorescence spectroscopy for materials science and chemical physics2002In: Chemical Applications of Synchrotron Radiation: Part I: Dynamics and VUV Spectroscopy, World Scientific Publishing Co. Pte. Ltd. , 2002, p. 518-572Chapter in book (Refereed)
  • 38.
    Nordgren, Joseph
    et al.
    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.
    Resonant soft X-ray emission for studies of molecules and solids2013In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 188, no SI, p. 3-9Article in journal (Refereed)
    Abstract [en]

    Resonant inelastic X-ray scattering (RIXS) has emerged as a powerful method for the study of the electronic structure of matter in various phases and ambient conditions. The selectivity offered by resonant excitation and polarization control in RIXS experiments offers rich information on excitations in molecules, liquids, and solids. The photon-in photon-out nature of RIXS makes it an interesting method in the study of ultra-high brightness FEL radiation interaction with matter. The present work offers an introductory review on the sub-key RIXS, including some historic comments.

  • 39.
    Pietzsch, Annette
    et al.
    MAXlab, Lund University.
    Nisar, Jawad
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Jamstorp, Erik
    Gråsjö, Johan
    Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmacy.
    Kennedy, Brian
    Hennies, Franz
    Arhammar, Cecilia
    Ahuja, Rajeev
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Kaolinite: defect states define material properties-a soft x-ray and first principles study of the band gap2015In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 202, p. 11-15Article in journal (Refereed)
  • 40.
    Plogmaker, Stefan
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Terschlüsen, Joachim A.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Kerbs, N.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Svanqvist, M.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Forsberg, J.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Cappel, Ute B.
    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.
    Siegbahn, Hans
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Söderström, Johan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    HELIOS-A laboratory based on high-order harmonic generation of extreme ultraviolet photons for time-resolved spectroscopy2015In: Review of Scientific Instruments, ISSN 0034-6748, E-ISSN 1089-7623, Vol. 86, no 12, article id 123107Article in journal (Refereed)
    Abstract [en]

    In this paper, we present the HELIOS (High Energy Laser Induced Overtone Source) laboratory, an in-house high-order harmonic generation facility which generates extreme ultraviolet (XUV) photon pulses in the range of 15-70 eV with monochromatized XUV pulse lengths below 35 fs. HELIOS is a source for time-resolved pump-probe/two-color spectroscopy in the sub-50 fs range, which can be operated at 5 kHz or 10 kHz. An optical parametric amplifier is available for pump-probe experiments with wavelengths ranging from 240 nm to 20 000 nm. The produced XUV radiation is monochromatized by a grating in the so-called off-plane mount. Together with overall design parameters, first monochromatized spectra are shown with an intensity of 2 . 10(10) photons/s (at 5 kHz) in the 29th harmonic, after the monochromator. The XUV pulse duration is measured to be <25 fs after monochromatization.

  • 41.
    Rohringer, N.
    et al.
    Max Planck Inst Phys Komplexer Syst, Dresden, Germany.;Ctr Free Electron Laser Sci, Hamburg, Germany..
    Kimberg, V.
    Max Planck Inst Phys Komplexer Syst, Dresden, Germany.;Ctr Free Electron Laser Sci, Hamburg, Germany..
    Weninger, C.
    Max Planck Inst Phys Komplexer Syst, Dresden, Germany.;Ctr Free Electron Laser Sci, Hamburg, Germany..
    Sanchez-Gonzalez, A.
    Univ London Imperial Coll Sci Technol & Med, London, England..
    Lutman, A.
    SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA USA..
    Maxwell, T.
    SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA USA..
    Bostedt, C.
    SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA USA..
    Monterro, S. Carron
    SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA USA..
    Lindahl, A. O.
    Univ Gothenburg, Dept Phys, Gothenburg, Sweden.;SLAC Natl Accelerator Lab, Stanford PULSE Inst, Menlo Pk, CA USA..
    Ilchen, M.
    SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA USA.;European XFEL GmbH, Hamburg, Germany..
    Coffee, R. N.
    SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA USA.;SLAC Natl Accelerator Lab, Stanford PULSE Inst, Menlo Pk, CA USA..
    Bozek, J. D.
    SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA USA..
    Krzywinski, J.
    SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA USA..
    Kierspel, T.
    Ctr Free Electron Laser Sci, Hamburg, Germany.;Univ Hamburg, Hamburg, Germany.;DESY, Notkestr 85, Hamburg, Germany..
    Mullins, T.
    Ctr Free Electron Laser Sci, Hamburg, Germany.;Univ Hamburg, Hamburg, Germany.;DESY, Notkestr 85, Hamburg, Germany..
    Kuepper, J.
    Ctr Free Electron Laser Sci, Hamburg, Germany.;Univ Hamburg, Hamburg, Germany.;DESY, Notkestr 85, Hamburg, Germany..
    Erk, B.
    DESY, Notkestr 85, Hamburg, Germany..
    Rolles, D.
    DESY, Notkestr 85, Hamburg, Germany..
    Muecke, O. D.
    DESY, Notkestr 85, Hamburg, Germany..
    London, R. A.
    Lawrence Livermore Natl Lab, Livermore, CA USA..
    Purvis, M.
    Colorado State Univ, Ft Collins, CO 80523 USA..
    Ryan, D.
    Colorado State Univ, Ft Collins, CO 80523 USA..
    Rocca, J. J.
    Colorado State Univ, Ft Collins, CO 80523 USA..
    Feifel, R.
    Univ Gothenburg, Dept Phys, Gothenburg, Sweden..
    Squibb, R.
    Univ Gothenburg, Dept Phys, Gothenburg, Sweden..
    Zhaunerchyk, V.
    Univ Gothenburg, Dept Phys, Gothenburg, Sweden..
    Såthe, Conny
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Agåker, Marcus
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Mucke, Melanie
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Nordgren, Joseph
    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.
    Stimulated X-Ray Raman Scattering with Free-Electron Laser Sources2016In: X-RAY LASERS 2014, 2016, p. 201-207Conference paper (Refereed)
    Abstract [en]

    Stimulated electronic x-ray Raman scattering is the building block for several proposed x-ray pump probe techniques, that would allow the study of electron dynamics at unprecedented timescales. We present high spectral resolution data on stimulated electronic x-ray Raman scattering in a gas sample of neon using a self-amplified spontaneous emission x-ray free-electron laser. Despite the limited spectral coherence and broad bandwidth of these sources, high-resolution spectra can be obtained by statistical methods, opening the path to coherent stimulated x-ray Raman spectroscopy. An extension of these ideas to molecules and the results of a recent experiment in CO are discussed.

  • 42.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Resonant inelastic soft X-ray scattering applied to molecular materials2015In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 200, p. 239-246Article in journal (Refereed)
    Abstract [en]

    A brief overview is given of opportunities for resonant inelastic soft X-ray scattering applied to molecules and molecular materials, in the light of upcoming diffraction limited storage rings, X-ray free-electron lasers, and novel instrumentation.

  • 43.
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Soft X-ray emission spectroscopy1998In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 92, no 1-3, p. 189-196Article in journal (Refereed)
    Abstract [en]

    New opportunities for soft X-ray emission spectroscopy using monochromatized synchrotron radiation are illustrated with recent results from the Jülich and Uppsala groups. The classical interpretation in terms of local partial density of states is instrumental in gaining information about technically relevant materials, and especially the large photon penetration length is used to study buried structures, interfaces, impurities, and samples under pressure. Information about adsorbates is attained by means of grazing incidence excitation.

    Momentum conservation in the excitation–emission scattering process is relevant for broad band materials, and gives a k-resolved projection on local angular momentum symmetries. The applicability of this band mapping method is discussed.

    Energy is relevant for correlated materials with localized excitations a direct consequence is that the line widths in the spectra are limited only by the experimental resolution and the widths of the final states. The life time of the intermediate state does not limit the information content, but can instead be used as an internal time standard for studies of the dynamics.

    Finally, the connection between lifetime-interference effects and the time evolution of the wavefunctions is discussed.

  • 44.
    Rubensson, Jan-Erik
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Hennies, Franz
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Pietzsch, Annette
    High-resolution resonant inelastic soft X-ray scattering applied to liquids2013In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 188, no SI, p. 79-83Article in journal (Refereed)
    Abstract [en]

    The brilliance of modern synchrotron radiation sources and capabilities of new instrumentation facilitate resonant inelastic soft X-ray scattering of liquids and molecular materials with high spectral quality. Especially, when the energy resolution approaches the natural line widths a detailed analysis provides information about local potential surfaces, dynamic coupling between nuclear and electronic degrees of freedom, and intermolecular interactions. After briefly commenting on various sample handling systems we review the recent high-resolution RIXS results on liquid acetone. The experimental RIXS spectra excited at the 0 K edge demonstrate that the CO stretching mode dominates the vibrational progressions, and that softer modes are little affected by the nuclear dynamics in the intermediate state. It is shown that intermolecular coupling can be neglected in this specific case, and it is predicted that such interaction significantly broadens spectral features in liquids with larger dipole-dipole interaction. Analysis of the data further shows that initial state thermal excitations at room temperature have a noticeable influence on the spectral features.

  • 45.
    Rubensson, Jan-Erik
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Pietzsch, Annette
    Hennies, Franz
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Soft X-Ray Physics.
    Vibrationally resolved resonant inelastic soft X-ray scattering spectra of free molecules2012In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 185, no 8-9, p. 294-300Article in journal (Refereed)
    Abstract [en]

    The brilliance of modern synchrotron radiation sources and capabilities of new instrumentation facilitate molecular resonant inelastic soft X-ray scattering with high spectral quality. Especially, energy resolution of vibrational fine structure allows for a detailed analysis, providing information about the dynamic coupling between nuclear and electronic degrees of freedom. After a brief historical account and a short qualitative comparison between the radiative and non-radiative decay channels we review the recent results for the oxygen molecule. Nuclear wavepacket dynamics in bound and unbound states is studied, and in the latter case spatial quantum beats are observed as the dissociation proceeds via two different electronic states. A new internal spin-coupling conservation rule is established, whereas a commonly accepted selection rule based on orbital symmetry is violated.

  • 46.
    Rubensson, Jan-Erik
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Såthe, Conny
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Cramm, S
    Kessler, B
    Stranges, S
    Richter, R
    Alagia, M
    Coreno, M
    Influence of the Radiative Decay on the Cross Section for Double Excitations in Helium1999In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 83, no 5, p. 947-950Article in journal (Refereed)
    Abstract [en]

    The fluorescence yield spectrum of the double excitations in helium has been measured. All three Rydberg series converging to the N = 2 threshold are resolved, and the intensity of the individual lines is determined. The intensity variation through each series indicates that the radiative decay channel cannot be neglected when discussing the double excitations in helium. This calls for a revision of the interpretation of the absorption spectrum, and sets the limit for using the ion yield method to monitor the absorption probability.

  • 47.
    Rubensson, Jan-Erik
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Söderström, Johan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Binggeli, Christian
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy.
    Gråsjö, Johan
    Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmacy.
    Andersson, Joakim
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
    Sathe, C.
    Hennies, F.
    Bisogni, V.
    Huang, Y.
    Olalde, P.
    Schmitt, T.
    Strocov, V. N.
    Fohlisch, A.
    Kennedy, B.
    Pietzsch, A.
    Rydberg-Resolved Resonant Inelastic Soft X-Ray Scattering: Dynamics at Core Ionization Thresholds2015In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 114, no 13, article id 133001Article in journal (Refereed)
    Abstract [en]

    Resonant inelastic x-ray scattering spectra excited in the immediate vicinity of the core-level ionization thresholds of N-2 have been recorded. Final states of well-resolved symmetry-selected Rydberg series converging to valence-level ionization thresholds with vibrational excitations are observed. The results are well described by a quasi-two-step model which assumes that the excited electron is unaffected by the radiative decay. This threshold dynamics simplifies the interpretation of resonant inelastic x-ray scattering spectra considerably and facilitates characterization of low-energy excited final states in molecular systems.

  • 48.
    Sanchez-Gonzalez, A.
    et al.
    Univ London Imperial Coll Sci Technol & Med, Blackett Lab, London SW7 2AZ, England..
    Barillot, T. R.
    Univ London Imperial Coll Sci Technol & Med, Blackett Lab, London SW7 2AZ, England..
    Squibb, R. J.
    Univ Gothenburg, Dept Phys, SE-41296 Gothenburg, Sweden..
    Kolorenc, P.
    Charles Univ Prague, Fac Math & Phys, Inst Theoret Phys, CR-18000 Prague, Czech Republic..
    Agåker, Marcus
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Averbukh, V.
    Univ London Imperial Coll Sci Technol & Med, Blackett Lab, London SW7 2AZ, England..
    Bearpark, M. J.
    Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AZ, England..
    Bostedt, C.
    SLAC Natl Accelerator Lab, LCLS, Menlo Pk, CA 94025 USA..
    Bozek, J. D.
    SOLEIL Synchrotron, PLEIADES Beamline, LOrme Merisiers, F-91192 Gif Sur Yvette, France..
    Bruce, S.
    Univ Texas, Texas Ctr High Energy Dens Sci CHEDS, Austin, TX 78712 USA..
    Montero, S. Carron
    SLAC Natl Accelerator Lab, LCLS, Menlo Pk, CA 94025 USA..
    Coffee, R. N.
    SLAC Natl Accelerator Lab, LCLS, Menlo Pk, CA 94025 USA..
    Cooper, B.
    Univ London Imperial Coll Sci Technol & Med, Blackett Lab, London SW7 2AZ, England..
    Cryan, J. P.
    SLAC Natl Accelerator Lab, PULSE Inst, Menlo Pk, CA 94025 USA..
    Dong, Minjie
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Eland, J. H. D.
    Univ Oxford, Dept Chem, Oxford OX1 3QZ, England..
    Fang, L.
    Univ Texas, Texas Ctr High Energy Dens Sci CHEDS, Austin, TX 78712 USA..
    Fukuzawa, H.
    Tohoku Univ, Inst Multidisciplinary Res Adv Mat, Sendai, Miyagi 9808577, Japan..
    Guehr, M.
    SLAC Natl Accelerator Lab, PULSE Inst, Menlo Pk, CA 94025 USA..
    Ilchen, M.
    European XFEL GmbH, D-22761 Hamburg, Germany..
    Johnsson, A. S.
    Univ London Imperial Coll Sci Technol & Med, Blackett Lab, London SW7 2AZ, England..
    Liekhus-S, C.
    SLAC Natl Accelerator Lab, PULSE Inst, Menlo Pk, CA 94025 USA.;Stanford Univ, Dept Phys, Stanford, CA 94305 USA.;Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA..
    Marinelli, A.
    SLAC Natl Accelerator Lab, LCLS, Menlo Pk, CA 94025 USA..
    Maxwell, T.
    SLAC Natl Accelerator Lab, LCLS, Menlo Pk, CA 94025 USA..
    Motomura, K.
    Tohoku Univ, Inst Multidisciplinary Res Adv Mat, Sendai, Miyagi 9808577, Japan..
    Mucke, Melanie
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Natan, A.
    SLAC Natl Accelerator Lab, PULSE Inst, Menlo Pk, CA 94025 USA.;Stanford Univ, Dept Phys, Stanford, CA 94305 USA.;Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA..
    Osipov, T.
    SLAC Natl Accelerator Lab, LCLS, Menlo Pk, CA 94025 USA..
    Östlin, Christofer
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Pernpointner, M.
    Heidelberg Univ, Theoret Chem, D-69120 Heidelberg, Germany..
    Petrovic, V. S.
    SLAC Natl Accelerator Lab, PULSE Inst, Menlo Pk, CA 94025 USA.;Stanford Univ, Dept Phys, Stanford, CA 94305 USA.;Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA..
    Robb, M. A.
    Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AZ, England..
    Sathe, C.
    Lund Univ, MAX IV Lab, SE-22100 Lund, Sweden..
    Simpson, E. R.
    Univ London Imperial Coll Sci Technol & Med, Blackett Lab, London SW7 2AZ, England..
    Underwood, J. G.
    UCL, Dept Phys & Astron, London WC1E 6BT, England..
    Vacher, Morgane
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AZ, England..
    Walke, D. J.
    Univ London Imperial Coll Sci Technol & Med, Blackett Lab, London SW7 2AZ, England..
    Wolf, T. J. A.
    SLAC Natl Accelerator Lab, PULSE Inst, Menlo Pk, CA 94025 USA..
    Zhaunerchyk, V.
    Univ Gothenburg, Dept Phys, SE-41296 Gothenburg, Sweden..
    Rubensson, Jan-Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Berrah, N.
    Western Michigan Univ, Dept Phys, Kalamazoo, MI 49008 USA..
    Bucksbaum, P. H.
    SLAC Natl Accelerator Lab, PULSE Inst, Menlo Pk, CA 94025 USA.;Stanford Univ, Dept Phys, Stanford, CA 94305 USA.;Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA..
    Ueda, K.
    Tohoku Univ, Inst Multidisciplinary Res Adv Mat, Sendai, Miyagi 9808577, Japan..
    Feifel, R.
    Univ Gothenburg, Dept Phys, SE-41296 Gothenburg, Sweden..
    Frasinski, L. J.
    Univ London Imperial Coll Sci Technol & Med, Blackett Lab, London SW7 2AZ, England..
    Marangos, J. P.
    Univ London Imperial Coll Sci Technol & Med, Blackett Lab, London SW7 2AZ, England..
    Auger Electron and Photoabsorption Spectra of Glycine in the Vicinity of the Oxygen K-edge Measured with an X-FEL2015In: Journal of Physics B: Atomic, Molecular and Optical Physics, ISSN 0953-4075, E-ISSN 1361-6455, Vol. 48, no 23, article id 234004Article in journal (Refereed)
    Abstract [en]

    We report the first measurement of the near oxygen K-edge auger spectrum of the glycine molecule. Our work employed an x-ray free electron laser as the photon source operated with input photon energies tunable between 527 and 547 eV. Complete electron spectra were recorded at each photon energy in the tuning range, revealing resonant and non-resonant auger structures. Finally ab initio theoretical predictions are compared with the measured above the edge auger spectrum and an assignment of auger decay channels is performed.

  • 49.
    Sanchez-Gonzalez, A.
    et al.
    Imperial Coll London, Dept Phys, London SW7 2AZ, England..
    Micaelli, P.
    Imperial Coll London, Dept Phys, London SW7 2AZ, England..
    Olivier, C.
    Imperial Coll London, Dept Phys, London SW7 2AZ, England..
    Barillot, T. R.
    Imperial Coll London, Dept Phys, London SW7 2AZ, England..
    Ilchen, M.
    SLAC Natl Accelerator Lab, Stanford PULSE Inst, Menlo Pk, CA 94025 USA.;European XFEL GmbH, Holzkoppel 4, D-22869 Schenefeld, Germany..
    Lutman, A. A.
    SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA 94025 USA..
    Marinelli, A.
    SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA 94025 USA..
    Maxwell, T.
    SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA 94025 USA..
    Achner, A.
    European XFEL GmbH, Holzkoppel 4, D-22869 Schenefeld, Germany..
    Agåker, M.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Berrah, N.
    Univ Connecticut, Dept Phys, 2152 Hillside Rd,U-3046, Storrs, CT 06269 USA..
    Bostedt, C.
    SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA 94025 USA.;Argonne Natl Lab, Lemont, IL 60439 USA..
    Bozek, J. D.
    Synchrotron SOLEIL, F-91192 Gif Sur Yvette, France..
    Buck, J.
    DESY, Notkestr 85, D-22607 Hamburg, Germany..
    Bucksbaum, P. H.
    SLAC Natl Accelerator Lab, Stanford PULSE Inst, Menlo Pk, CA 94025 USA.;Stanford Univ, Dept Phys, 382 Via Pueblo Mall, Stanford, CA 94305 USA..
    Montero, S. Carron
    SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA 94025 USA.;Calif Lutheran Univ, Dept Phys, 60 West Olsen Rd, Thousand Oaks, CA 91360 USA..
    Cooper, B.
    Imperial Coll London, Dept Phys, London SW7 2AZ, England..
    Cryan, J. P.
    SLAC Natl Accelerator Lab, Stanford PULSE Inst, Menlo Pk, CA 94025 USA..
    Dong, M.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Feifel, R.
    Univ Gothenburg, Dept Phys, Origovagen 6B, S-41296 Gothenburg, Sweden..
    Frasinski, L. J.
    Imperial Coll London, Dept Phys, London SW7 2AZ, England..
    Fukuzawa, H.
    Tohoku Univ, Inst Multidisciplinary Res Adv Mat, Sendai, Miyagi 9808577, Japan..
    Galler, A.
    European XFEL GmbH, Holzkoppel 4, D-22869 Schenefeld, Germany..
    Hartmann, G.
    DESY, Notkestr 85, D-22607 Hamburg, Germany.;Univ Kassel, Inst Phys, Heinrich Plett Str 40, D-34132 Kassel, Germany.;Univ Kassel, CINSaT, Heinrich Plett Str 40, D-34132 Kassel, Germany..
    Hartmann, N.
    SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA 94025 USA..
    Helml, W.
    SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA 94025 USA.;Tech Univ Munich, Phys Dept E11, James Franck Str 1, D-85748 Garching, Germany..
    Johnson, A. S.
    Imperial Coll London, Dept Phys, London SW7 2AZ, England..
    Knie, A.
    Univ Kassel, Inst Phys, Heinrich Plett Str 40, D-34132 Kassel, Germany.;Univ Kassel, CINSaT, Heinrich Plett Str 40, D-34132 Kassel, Germany..
    Lindahl, A. O.
    SLAC Natl Accelerator Lab, Stanford PULSE Inst, Menlo Pk, CA 94025 USA.;Univ Gothenburg, Dept Phys, Origovagen 6B, S-41296 Gothenburg, Sweden..
    Liu, J.
    European XFEL GmbH, Holzkoppel 4, D-22869 Schenefeld, Germany..
    Motomura, K.
    Tohoku Univ, Inst Multidisciplinary Res Adv Mat, Sendai, Miyagi 9808577, Japan..
    Mucke, M.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    O'Grady, C.
    SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA 94025 USA..
    Rubensson, J-E.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
    Simpson, E. R.
    Imperial Coll London, Dept Phys, London SW7 2AZ, England..
    Squibb, R. J.
    Univ Gothenburg, Dept Phys, Origovagen 6B, S-41296 Gothenburg, Sweden..
    Sathe, C.
    Lund Univ, MAX Lab 4, Box 118, SE-22100 Lund, Sweden..
    Ueda, K.
    Tohoku Univ, Inst Multidisciplinary Res Adv Mat, Sendai, Miyagi 9808577, Japan..
    Vacher, M.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. Imperial Coll, Dept Chem, London SW7 2AZ, England..
    Walke, D. J.
    Imperial Coll London, Dept Phys, London SW7 2AZ, England..
    Zhaunerchyk, V.
    Univ Gothenburg, Dept Phys, Origovagen 6B, S-41296 Gothenburg, Sweden..
    Coffee, R. N.
    SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA 94025 USA..
    Marangos, J. P.
    Imperial Coll London, Dept Phys, London SW7 2AZ, England..
    Accurate prediction of X-ray pulse properties from a free-electron laser using machine learning2017In: Nature Communications, ISSN 2041-1723, E-ISSN 2041-1723, Vol. 8, article id 15461Article in journal (Refereed)
    Abstract [en]

    Free-electron lasers providing ultra-short high-brightness pulses of X-ray radiation have great potential for a wide impact on science, and are a critical element for unravelling the structural dynamics of matter. To fully harness this potential, we must accurately know the X-ray properties: intensity, spectrum and temporal profile. Owing to the inherent fluctuations in free-electron lasers, this mandates a full characterization of the properties for each and every pulse. While diagnostics of these properties exist, they are often invasive and many cannot operate at a high-repetition rate. Here, we present a technique for circumventing this limitation. Employing a machine learning strategy, we can accurately predict X-ray properties for every shot using only parameters that are easily recorded at high-repetition rate, by training a model on a small set of fully diagnosed pulses. This opens the door to fully realizing the promise of next-generation high-repetition rate X-ray lasers.

  • 50.
    Schiessling, Joachim
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics V.
    Kjeldgaard, L.
    Kämbre, T.
    Marenne, I.
    Qian, L.
    O´Shea, J. N.
    Schnadt, J.
    Garnier, M. G.
    Nordlund, D.
    Nagasono, M.
    Glover, C. J.
    Rubensson, Jan-Erik
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics V.
    Mårtensson, Nils
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics V.
    Rudolf, P.
    Nordgren, Josep
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics. Department of Physics and Materials Science, Physics V.
    Bräuhwiler, Paul
    Insulating surface layer on single crystal K<sub>3</sub>C<sub>60</sub2005In: European Physical Journal B, Vol. 41, no 4, p. 435-8Article in journal (Refereed)
12 1 - 50 of 67
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