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  • 1.
    C. Couto, Rafael
    et al.
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Vaz da Cruz, Vinícius
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Ertan, Emelie
    Eckert, Sebastian
    Fondell, Mattis
    Dantz, Marcus
    Kennedy, Brian
    Schmitt, Thorsten
    Pietzsch, Annette
    F. Guimarães, Freddy
    Ågren, Hans
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Gel’mukhanov, Faris
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Odelius, Michael
    Kimberg, Victor
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
    Föhlisch, Alexander
    Selective gating to vibrational modes through resonant X-ray scattering2017In: Nature Communications, ISSN 2041-1723, E-ISSN 2041-1723, Vol. 8, p. 14165-1-14165-7Article in journal (Refereed)
    Abstract [en]

    The dynamics of fragmentation and vibration of molecular systems with a large number of coupled degrees of freedom are key aspects for understanding chemical reactivity and properties. Here we present a resonant inelastic X-ray scattering (RIXS) study to show how it is possible to break down such a complex multidimensional problem into elementary components. Local multimode nuclear wave packets created by X-ray excitation to different core-excited potential energy surfaces (PESs) will act as spatial gates to selectively probe the particular ground-state vibrational modes and, hence, the PES along these modes. We demonstrate this principle by combining ultra-high resolution RIXS measurements for gas-phase water with state-of-the-art simulations.

  • 2.
    Ceolin, Denis
    et al.
    Synchrotron SOLEIL, F-91191 Gif Sur Yvette, France..
    Liu, Ji-Cai
    North China Elect Power Univ, Dept Math & Phys, Beijing 102206, Peoples R China..
    da Cruz, Vinicius Vaz
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Ågren, Hans
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Uppsala Univ, Dept Phys & Astron, S-75120 Uppsala, Sweden..
    Journel, Loic
    Sorbonne Univ, CNRS, LCPMR, F-75005 Paris, France..
    Guillemin, Renaud
    Sorbonne Univ, CNRS, LCPMR, F-75005 Paris, France..
    Marchenko, Tatiana
    Sorbonne Univ, CNRS, LCPMR, F-75005 Paris, France..
    Kushawaha, Rajesh K.
    Sorbonne Univ, CNRS, LCPMR, F-75005 Paris, France..
    Piancastelli, Maria Novella
    Uppsala Univ, Dept Phys & Astron, S-75120 Uppsala, Sweden.;Sorbonne Univ, CNRS, LCPMR, F-75005 Paris, France..
    Puettner, Ralph
    Free Univ Berlin, Fachbereich Phys, D-14195 Berlin, Germany..
    Simon, Marc
    Sorbonne Univ, CNRS, LCPMR, F-75005 Paris, France..
    Gel'mukhanov, Faris
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Synchrotron SOLEIL, F-91191 Gif Sur Yvette, France.;Siberian Fed Univ, Inst Nanotechnol Spect & Quantum Chem, Krasnoyarsk 660041, Russia..
    Recoil-induced ultrafast molecular rotation probed by dynamical rotational Doppler effect2019In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 116, no 11, p. 4877-4882Article in journal (Refereed)
    Abstract [en]

    Observing and controlling molecular motion and in particular rotation are fundamental topics in physics and chemistry. To initiate ultrafast rotation, one needs a way to transfer a large angular momentum to the molecule. As a showcase, this was performed by hard X-ray C1s ionization of carbon monoxide accompanied by spinning up the molecule via the recoil "kick" of the emitted fast photoelectron. To visualize this molecular motion, we use the dynamical rotational Doppler effect and an X-ray "pump-probe" device offered by nature itself: the recoil-induced ultrafast rotation is probed by subsequent Auger electron emission. The time information in our experiment originates from the natural delay between the C1s photoionization initiating the rotation and the ejection of the Auger electron. From a more general point of view, time-resolved measurements can be performed in two ways: either to vary the "delay" time as in conventional time-resolved pump-probe spectroscopy and use the dynamics given by the system, or to keep constant delay time and manipulate the dynamics. Since in our experiment we cannot change the delay time given by the core-hole lifetime tau, we use the second option and control the rotational speed by changing the kinetic energy of the photoelectron. The recoil-induced rotational dynamics controlled in such a way is observed as a photon energy-dependent asymmetry of the Auger line shape, in full agreement with theory. This asymmetry is explained by a significant change of the molecular orientation during the core-hole lifetime, which is comparable with the rotational period.

  • 3.
    da Cruz, Vinicius Vaz
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Gel'mukhanov, Faris
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Siberian Fed Univ, Lab Nonlinear Opt & Spect, Krasnoyarsk 660041, Russia.
    Eckert, Sebastian
    Univ Potsdam, Inst Phys & Astron, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany..
    Iannuzzi, Marcella
    Univ Zurich, Phys Chem Inst, CH-8057 Zurich, Switzerland..
    Ertan, Emelie
    Stockholm Univ, Dept Phys, AlbaNova Univ Ctr, S-10691 Stockholm, Sweden..
    Pietzsch, Annette
    Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany..
    Couto, Rafael C.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Niskanen, Johannes
    Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany.;Univ Turku, Dept Phys & Astron, FI-20014 Turunyliopisto, Finland..
    Fondell, Mattis
    Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany..
    Dantz, Marcus
    Paul Scherrer Inst, Photon Sci Div, CH-5232 Villigen, Switzerland..
    Schmitt, Thorsten
    Paul Scherrer Inst, Photon Sci Div, CH-5232 Villigen, Switzerland..
    Lu, Xingye
    Paul Scherrer Inst, Photon Sci Div, CH-5232 Villigen, Switzerland..
    McNally, Daniel
    Paul Scherrer Inst, Photon Sci Div, CH-5232 Villigen, Switzerland..
    Jay, Raphael M.
    Univ Potsdam, Inst Phys & Astron, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany..
    Kimberg, Victor
    Foehlisch, Alexander
    Univ Potsdam, Inst Phys & Astron, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany.;Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany..
    Odelius, Michael
    Stockholm Univ, Dept Phys, AlbaNova Univ Ctr, S-10691 Stockholm, Sweden..
    Probing hydrogen bond strength in liquid water by resonant inelastic X-ray scattering2019In: Nature Communications, ISSN 2041-1723, E-ISSN 2041-1723, Vol. 10, article id 1013Article in journal (Refereed)
    Abstract [en]

    Local probes of the electronic ground state are essential for understanding hydrogen bonding in aqueous environments. When tuned to the dissociative core-excited state at the O1s pre-edge of water, resonant inelastic X-ray scattering back to the electronic ground state exhibits a long vibrational progression due to ultrafast nuclear dynamics. We show how the coherent evolution of the OH bonds around the core-excited oxygen provides access to high vibrational levels in liquid water. The OH bonds stretch into the long-range part of the potential energy curve, which makes the X-ray probe more sensitive than infra-red spectroscopy to the local environment. We exploit this property to effectively probe hydrogen bond strength via the distribution of intramolecular OH potentials derived from measurements. In contrast, the dynamical splitting in the spectral feature of the lowest valence-excited state arises from the short-range part of the OH potential curve and is rather insensitive to hydrogen bonding.

  • 4.
    da Cruz, Vinicius Vaz
    et al.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Univ Potsdam, Inst Phys & Astron, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany..
    Ignatova, Nina
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Siberian Fed Univ, Krasnoyarsk 660041, Russia.;Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia..
    Couto, Rafael C.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Fedotov, Daniil A.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Siberian Fed Univ, Krasnoyarsk 660041, Russia..
    Rehn, Dirk R.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Savchenko, Viktoriia
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Siberian Fed Univ, Krasnoyarsk 660041, Russia.;Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia..
    Norman, Patrick
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Ågren, Hans
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Uppsala Univ, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden..
    Polyutov, Sergey
    Siberian Fed Univ, Krasnoyarsk 660041, Russia.;Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia..
    Niskanen, Johannes
    Univ Turku, Dept Phys & Astron, FI-20014 Turun, Finland.;Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany..
    Eckert, Sebastian
    Univ Potsdam, Inst Phys & Astron, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany..
    Jay, Raphael M.
    Univ Potsdam, Inst Phys & Astron, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany..
    Fondell, Mattis
    Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany..
    Schmitt, Thorsten
    Paul Scherrer Inst, Photon Sci Div, CH-5232 Villigen, Switzerland..
    Pietzsch, Annette
    Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany..
    Foehlisch, Alexander
    Univ Potsdam, Inst Phys & Astron, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany.;Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany..
    Gel'mukhanov, Faris
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Siberian Fed Univ, Krasnoyarsk 660041, Russia.;Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia..
    Odelius, Michael
    Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden..
    Kimberg, Victor
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Siberian Fed Univ, Krasnoyarsk 660041, Russia.;Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia..
    Nuclear dynamics in resonant inelastic X-ray scattering and X-ray absorption of methanol2019In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 150, no 23, article id 234301Article in journal (Refereed)
    Abstract [en]

    We report on a combined theoretical and experimental study of core-excitation spectra of gas and liquid phase methanol as obtained with the use of X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS). The electronic transitions are studied with computational methods that include strict and extended second-order algebraic diagrammatic construction [ADC(2) and ADC(2)-x], restricted active space second-order perturbation theory, and time-dependent density functional theory-providing a complete assignment of the near oxygen K-edge XAS. We show that multimode nuclear dynamics is of crucial importance for explaining the available experimental XAS and RIXS spectra. The multimode nuclear motion was considered in a recently developed "mixed representation" where dissociative states and highly excited vibrational modes are accurately treated with a time-dependent wave packet technique, while the remaining active vibrational modes are described using Franck-Condon amplitudes. Particular attention is paid to the polarization dependence of RIXS and the effects of the isotopic substitution on the RIXS profile in the case of dissociative core-excited states. Our approach predicts the splitting of the 2a RIXS peak to be due to an interplay between molecular and pseudo-atomic features arising in the course of transitions between dissociative core- and valence-excited states. The dynamical nature of the splitting of the 2a peak in RIXS of liquid methanol near pre-edge core excitation is shown. The theoretical results are in good agreement with our liquid phase measurements and gas phase experimental data available from the literature.

  • 5.
    Eckert, Sebastian
    et al.
    Univ Potsdam, Inst Phys & Astron, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany.;Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany..
    da Cruz, Vinicius Vaz
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Gel'mukhanov, Faris
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Siberian Fed Univ, Inst Nanotechnol Spect & Quantum Chem, Krasnoyarsk 660041, Russia.
    Ertan, Emelie
    Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden.
    Ignatova, Nina
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Polyutov, Sergey
    Siberian Fed Univ, Inst Nanotechnol Spect & Quantum Chem, Krasnoyarsk 660041, Russia..
    Couto, Rafael C.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Fondell, Mattis
    Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany..
    Dantz, Marcus
    PSI, Res Dept Synchrotron Radiat & Nanotechnol, CH-5232 Villigen, Switzerland..
    Kennedy, Brian
    Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany..
    Schmitt, Thorsten
    PSI, Res Dept Synchrotron Radiat & Nanotechnol, CH-5232 Villigen, Switzerland..
    Pietzsch, Annette
    Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany..
    Odelius, Michael
    Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden..
    Foehlisch, Alexander
    Univ Potsdam, Inst Phys & Astron, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany.;Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, Albert Einstein Str 15, D-12489 Berlin, Germany..
    One-dimensional cuts through multidimensional potential-energy surfaces by tunable x rays2018In: Physical Review A: covering atomic, molecular, and optical physics and quantum information, ISSN 2469-9926, E-ISSN 2469-9934, Vol. 97, no 5, article id 053410Article in journal (Refereed)
    Abstract [en]

    The concept of the potential-energy surface (PES) and directional reaction coordinates is the backbone of our description of chemical reaction mechanisms. Although the eigenenergies of the nuclear Hamiltonian uniquely link a PES to its spectrum, this information is in general experimentally inaccessible in large polyatomic systems. This is due to (near) degenerate rovibrational levels across the parameter space of all degrees of freedom, which effectively forms a pseudospectrum given by the centers of gravity of groups of close-lying vibrational levels. We show here that resonant inelastic x-ray scattering (RIXS) constitutes an ideal probe for revealing one-dimensional cuts through the ground-state PES of molecular systems, even far away from the equilibrium geometry, where the independent-mode picture is broken. We strictly link the center of gravity of close-lying vibrational peaks in RIXS to a pseudospectrum which is shown to coincide with the eigenvalues of an effective one-dimensional Hamiltonian along the propagation coordinate of the core-excited wave packet. This concept, combined with directional and site selectivity of the core-excited states, allows us to experimentally extract cuts through the ground-state PES along three complementary directions for the showcase H2O molecule.

  • 6. Ertan, Emelie
    et al.
    Kimberg, Victor
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Siberian Fed Univ, Russia.
    Gel'mukhanov, Faris
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Siberian Fed Univ, Russia.
    Hennies, Franz
    Rubensson, Jan-Erik
    Schmitt, Thorsten
    Strocov, Vladimir N.
    Zhou, Kejin
    Iannuzzi, Marcella
    Foehlisch, Alexander
    Odelius, Michael
    Pietzsch, Annette
    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.

  • 7.
    Ertan, Emelie
    et al.
    Stockholm university.
    Savchenko, Viktoriia
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Siberian Federal University.
    Ignatova, Nina
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Siberian Federal University.
    da Cruz, Vinicius Vaz
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Couto, Rafael C.
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Eckert, Sebastian
    Institut für Physik und Astronomie, Universität Potsdam.
    Fondell, Mattis
    Dantz, Marcus
    Research Department Synchrotron Radiation and Nanotechnology, Paul Scherrer Institut.
    Kennedy, Brian
    Institute for Methods and Instrumentation in Synchrotron Radiation Research G- ISRR, Helmholtz-Zentrum Berlin für Materialien und Energie.
    Schmitt, Thorsten
    Research Department Synchrotron Radiation and Nanotechnology, Paul Scherrer Institut.
    Pietzsch, Annette
    Institute for Methods and Instrumentation in Synchrotron Radiation Research G- ISRR, Helmholtz-Zentrum Berlin für Materialien und Energie.
    Föhlisch, Alexander
    Institut für Physik und Astronomie, Universität Potsdam.
    Gel'mukhanov, Faris
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Odelius, Michael
    Stockholm university.
    Kimberg, Victor
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
    Ultrafast dissociation features in RIXS spectra of the water molecule2018In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084Article in journal (Refereed)
    Abstract [en]

    In this combined theoretical and experimental study we report on an analysis of the resonant inelastic X-ray scattering spectra (RIXS) of gas phase water via the lowest dissociative core-excited state |1sO-14a11〉. We focus on the spectral feature near the dissociation limit of the electronic ground state. We show that the narrow atomic-like peak consists of the overlapping contribution from the RIXS channels back to the ground state and to the first valence excited state |1b1-14a11〉 of the molecule. The spectral feature has signatures of ultrafast dissociation (UFD) in the core-excited state, as we show by means of ab initio calculations and time-dependent nuclear wave packet simulations. We show that the electronically elastic RIXS channel gives substantial contribution to the atomic-like resonance due to the strong bond length dependence of the magnitude and orientation of the transition dipole moment. By studying the RIXS for an excitation energy scan over the core-excited state resonance, we can understand and single out the molecular and atomic-like contributions in the decay to the lowest valence-excited state. Our study is complemented by a theoretical discussion of RIXS in the case of the isotope substituted water (HDO and D2O) where the nuclear dynamics is significantly affected by the heavier fragments' mass.

  • 8. Journel, L.
    et al.
    Guillemin, R.
    Stolte, W. C.
    Carniato, S.
    Taieb, R.
    Minkov, I.
    Gel'mukhanov, Faris
    KTH.
    Salek, P.
    Ågren, Hans
    KTH.
    Hudson, A.
    Lindle, D. W.
    Simon, M.
    Ultrafast nuclear motion in Cl 1s core-excited HCl and DCl probed by resonant inelastic X-ray scattering: Experiment and theory2007In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 156, p. XLIV-XLIVArticle in journal (Other academic)
  • 9. Marchenko, T.
    et al.
    Goldsztejn, G.
    Jankala, K.
    Travnikova, O.
    Journel, L.
    Guillemin, R.
    Sisourat, N.
    Ceolin, D.
    Zitnik, M.
    Kavcic, M.
    Bucar, K.
    Mihelic, A.
    de Miranda, B. Cunha
    Ismail, I.
    Lago, A. F.
    Gel'mukhanov, Faris
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Institute of Nanotechnology, Spectroscopy and Quantum Chemistry, Siberian Federal University, 660041 Krasnoyarsk, Russia.
    Puettner, R.
    Piancastelli, M. N.
    Simon, M.
    Potential Energy Surface Reconstruction and Lifetime Determination of Molecular Double-Core-Hole States in the Hard X-Ray Regime2017In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 119, no 13, article id 133001Article in journal (Refereed)
    Abstract [en]

    A combination of resonant inelastic x-ray scattering and resonant Auger spectroscopy provides complementary information on the dynamic response of resonantly excited molecules. This is exemplified for CH3I, for which we reconstruct the potential energy surface of the dissociative I 3d(-2) double-core-hole state and determine its lifetime. The proposed method holds a strong potential for monitoring the hard x-ray induced electron and nuclear dynamic response of core-excited molecules containing heavy elements, where ab initio calculations of potential energy surfaces and lifetimes remain challenging.

  • 10.
    Niskanen, Johannes
    et al.
    Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany.;Univ Turku, Dept Phys & Astron, FI-20014 Turun, Finland..
    Fondell, Mattis
    Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany..
    Sahle, Christoph J.
    European Synchrotron Radiat Facil 71, F-38043 Grenoble 9, France..
    Eckert, Sebastian
    Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany.;Univ Potsdam, Inst Phys & Astron, D-14476 Potsdam, Germany..
    Jay, Raphael M.
    Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany.;Univ Potsdam, Inst Phys & Astron, D-14476 Potsdam, Germany..
    Gilmore, Keith
    European Synchrotron Radiat Facil 71, F-38043 Grenoble 9, France..
    Pietzsch, Annette
    Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany..
    Dantz, Marcus
    Paul Scherrer Inst, Photon Sci Div, Swiss Light Source, CH-5232 Villigen, Switzerland..
    Lu, Xingye
    Paul Scherrer Inst, Photon Sci Div, Swiss Light Source, CH-5232 Villigen, Switzerland..
    McNally, Daniel E.
    Paul Scherrer Inst, Photon Sci Div, Swiss Light Source, CH-5232 Villigen, Switzerland..
    Schmitt, Thorsten
    Paul Scherrer Inst, Photon Sci Div, Swiss Light Source, CH-5232 Villigen, Switzerland..
    da Cruz, Vinicius Vaz
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany..
    Kimberg, Victor
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Siberian Fed Univ, Inst Nanotechnol Spect & Quantum Chem, Krasnoyarsk 660041, Russia..
    Gel'mukhanov, Faris
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Siberian Fed Univ, Inst Nanotechnol Spect & Quantum Chem, Krasnoyarsk 660041, Russia..
    Foehlisch, Alexander
    Helmholtz Zentrum Berlin Mat & Energie, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany.;Univ Potsdam, Inst Phys & Astron, D-14476 Potsdam, Germany..
    Compatibility of quantitative X-ray spectroscopy with continuous distribution models of water at ambient conditions2019In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 116, no 10, p. 4058-4063Article in journal (Refereed)
    Abstract [en]

    The phase diagram of water harbors controversial views on underlying structural properties of its constituting molecular moieties, its fluctuating hydrogen-bonding network, as well as pair-correlation functions. In this work, long energy-range detection of the X-ray absorption allows us to unambiguously calibrate the spectra for water gas, liquid, and ice by the experimental atomic ionization cross-section. In liquid water, we extract the mean value of 1.74 +/- 2.1% donated and accepted hydrogen bonds per molecule, pointing to a continuous-distribution model. In addition, resonant inelastic X-ray scattering with unprecedented energy resolution also supports continuous distribution of molecular neighborhoods within liquid water, as do X-ray emission spectra once the femtosecond scattering duration and proton dynamics in resonant X-ray-matter interaction are taken into account. Thus, X-ray spectra of liquid water in ambient conditions can be understood without a two-structure model, whereas the occurrence of nanoscale-length correlations within the continuous distribution remains open.

  • 11.
    Niskanen, Johannes
    et al.
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany.;Univ Turku, Dept Phys & Astron, FI-20014 Turun, Finland..
    Fondell, Mattis
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany..
    Sahle, Christoph J.
    European Synchrotron Radiat Facil, F-38043 Grenoble, France..
    Eckert, Sebastian
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany.;Univ Potsdam, Inst Phys & Astron, D-14476 Potsdam, Germany..
    Jay, Raphael M.
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany.;Univ Potsdam, Inst Phys & Astron, D-14476 Potsdam, Germany..
    Gilmore, Keith
    European Synchrotron Radiat Facil, F-38043 Grenoble, France..
    Pietzsch, Annette
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany..
    Dantz, Marcus
    Paul Scherrer Inst, Photon Sci Div, Swiss Light Source, CH-5232 Villigen, Switzerland..
    Lu, Xingye
    Paul Scherrer Inst, Photon Sci Div, Swiss Light Source, CH-5232 Villigen, Switzerland..
    McNally, Daniel E.
    Paul Scherrer Inst, Photon Sci Div, Swiss Light Source, CH-5232 Villigen, Switzerland..
    Schmitt, Thorsten
    Paul Scherrer Inst, Photon Sci Div, Swiss Light Source, CH-5232 Villigen, Switzerland..
    da Cruz, Vinicius Vaz
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Helmholtz Zentrum Berlin Mat & Energie GmbH, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany..
    Kimberg, Victor
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Siberian Fed Univ, Inst Nanotechnol Spect & Quantum Chem, Krasnoyarsk 660041, Russia..
    Gel'mukhanov, Faris
    KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Siberian Fed Univ, Inst Nanotechnol Spect & Quantum Chem, Krasnoyarsk 660041, Russia..
    Foehlisch, Alexander
    Helmholtz Zentrum Berlin Mat & Energie GmbH, Inst Methods & Instrumentat Synchrotron Radiat Re, D-12489 Berlin, Germany.;Univ Potsdam, Inst Phys & Astron, D-14476 Potsdam, Germany..
    REPLY TO PETTERSSON ET AL.: Why X-ray spectral features are compatible to continuous distribution models in ambient water2019In: Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, E-ISSN 1091-6490, Vol. 116, no 35, p. 17158-17159Article in journal (Refereed)
  • 12. Pruemper, G.
    et al.
    Liu, X. -J
    Lischke, T.
    Tanaka, T.
    Tanaka, H.
    Hoshino, M.
    Gel'mukhanov, Faris
    KTH.
    Ueda, K.
    Charge exchange following the Auger electron emission from O-22007In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 156, p. LXV-LXVIArticle in journal (Other academic)
  • 13. Pruemper, G.
    et al.
    Liu, X. -J
    Lischke, T.
    Tanaka, T.
    Tanaka, H.
    Hoshino, M.
    Semenov, S. K.
    Cherepkov, N. A.
    Kimberg, V.
    Gel'mukhanov, Faris
    KTH.
    Ueda, K.
    Young's double-slit experiment using core-level photoemission from N22007In: Journal of Electron Spectroscopy and Related Phenomena, ISSN 0368-2048, E-ISSN 1873-2526, Vol. 156, p. LXVI-LXVIArticle in journal (Other academic)
  • 14. Sun, Yu-Ping
    et al.
    Miao, Quan
    Zhou, Ai-Ping
    Liu, Rui-Jin
    Liu, Bo
    Gel'mukhanov, Faris
    KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Institute of Nanotechnology, Spectroscopy and Quantum Chemistry, Siberian Federal University, 660041 Krasnoyarsk, Russia.
    Suppression of resonant auger effect with chirped x-ray free-electron laser pulse2018In: Journal of Physics B: Atomic, Molecular and Optical Physics, ISSN 0953-4075, E-ISSN 1361-6455, Vol. 51, no 3, article id 035602Article in journal (Refereed)
    Abstract [en]

    We study the Auger effect in the presence of strong x-ray free-electron lasers (XFELs) propagating through resonant argon vapors by solving the Maxwell-Bloch equations numerically. The simulations are based on the three-level system with the carrier frequency tuned in the 2p(3/2)-4s resonance. It is shown that the Auger branching is sensitive to the pulse area and duration. The relative Auger yield can be suppressed in the course of pulse propagation due to the interplay between the Auger decay and stimulated emission. Further suppression can be achieved by chirping the initial pulse, which is more effective for the long-pulse case. In addition, the sign and magnitude of the chirp rate play important roles in pulse reshaping and Auger emission.

1 - 14 of 14
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