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Title: Diagram, valence-to-core, and hypersatellite K β X-ray transitions in metallic chromium

Abstract

Here, we identify measurements of the K β diagram, valence-to-core (VtC), and hypersatellite X-ray spectra induced in metallic Cr by photon single and double K-shell ionization. The experiment was carried out at the Stanford Synchrotron Radiation Lightsource using the seven-crystal Johann-type hard X-ray spectrometer of the beamline 6-2. For the K β diagram and VtC transitions, the present study confirms the line shape features observed in previous works, whereas the K h β hypersatellite transition was found to exhibit a complex spectral line shape and a characteristic low-energy shoulder. The energy shift of the hypersatellite relative to the parent diagram line was deduced from the measurements and compared with the result of extensive multiconfiguration Dirac–Fock (MCDF) calculations. A signifcant agreement between experiment and theory was found. The MCDF calculations were also used to compute the theoretical line shape of the hypersatellite. A satisfactory agreement was obtained between the overall shapes of the experimental and theoretical spectra, but deviations were observed on the low- and high-energy flanks of the hypersatellite line. The discrepancies were explained by chemical effects, which were not considered in the MCDF calculations performed for isolated atoms.

Authors:
 [1]; ORCiD logo [1];  [1];  [2];  [2];  [2];  [3];  [4];  [5];  [6];  [7]; ORCiD logo [8];  [4]
  1. Univ. of Fribourg (Switzerland)
  2. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  3. Jozef Stefan Inst. (IJS), Ljubljana (Slovenia)
  4. New Univ. of Lisbon (NOVA), Caparica (Portugal)
  5. LIP-Laboratório de Instrumentação e Física Experimental de Partículas, Lisboa (Portugal)
  6. New University of Lisbon (NOVA), Caparica (Portugal); Sorbonne Universités, Paris (France)
  7. Sorbonne Universités, Paris (France)
  8. Univ. of Lisbon (Portugal)
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
Swiss National Science Foundation (SNSF); USDOE
OSTI Identifier:
1529495
Grant/Contract Number:  
AC02-76SF00515; 2000020-146739; PTDC/FIS-AQM/31969/2017; SFRH/BPD/92455/2013; UID/FIS/04559/2013; UID/MULTI/04046/2013
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
X-Ray Spectrometry, XRS
Additional Journal Information:
Journal Volume: 48; Journal Issue: 5; Journal ID: ISSN 0049-8246
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Zeeshan, Faisal, Hoszowska, Joanna, Dousse, Jean-Claude, Sokaras, Dimosthenis, Weng, Tsu-Chien, Alonso-Mori, Roberto, Kavčič, Matjaz, Guerra, Mauro, Sampaio, Jorge Miguel, Parente, Fernando, Indelicato, Paul, Marques, José Pires, and Santos, José Paulo. Diagram, valence-to-core, and hypersatellite Kβ X-ray transitions in metallic chromium. United States: N. p., 2019. Web. doi:10.1002/xrs.3019.
Zeeshan, Faisal, Hoszowska, Joanna, Dousse, Jean-Claude, Sokaras, Dimosthenis, Weng, Tsu-Chien, Alonso-Mori, Roberto, Kavčič, Matjaz, Guerra, Mauro, Sampaio, Jorge Miguel, Parente, Fernando, Indelicato, Paul, Marques, José Pires, & Santos, José Paulo. Diagram, valence-to-core, and hypersatellite Kβ X-ray transitions in metallic chromium. United States. doi:10.1002/xrs.3019.
Zeeshan, Faisal, Hoszowska, Joanna, Dousse, Jean-Claude, Sokaras, Dimosthenis, Weng, Tsu-Chien, Alonso-Mori, Roberto, Kavčič, Matjaz, Guerra, Mauro, Sampaio, Jorge Miguel, Parente, Fernando, Indelicato, Paul, Marques, José Pires, and Santos, José Paulo. Wed . "Diagram, valence-to-core, and hypersatellite Kβ X-ray transitions in metallic chromium". United States. doi:10.1002/xrs.3019. https://www.osti.gov/servlets/purl/1529495.
@article{osti_1529495,
title = {Diagram, valence-to-core, and hypersatellite Kβ X-ray transitions in metallic chromium},
author = {Zeeshan, Faisal and Hoszowska, Joanna and Dousse, Jean-Claude and Sokaras, Dimosthenis and Weng, Tsu-Chien and Alonso-Mori, Roberto and Kavčič, Matjaz and Guerra, Mauro and Sampaio, Jorge Miguel and Parente, Fernando and Indelicato, Paul and Marques, José Pires and Santos, José Paulo},
abstractNote = {Here, we identify measurements of the Kβ diagram, valence-to-core (VtC), and hypersatellite X-ray spectra induced in metallic Cr by photon single and double K-shell ionization. The experiment was carried out at the Stanford Synchrotron Radiation Lightsource using the seven-crystal Johann-type hard X-ray spectrometer of the beamline 6-2. For the Kβ diagram and VtC transitions, the present study confirms the line shape features observed in previous works, whereas the Khβ hypersatellite transition was found to exhibit a complex spectral line shape and a characteristic low-energy shoulder. The energy shift of the hypersatellite relative to the parent diagram line was deduced from the measurements and compared with the result of extensive multiconfiguration Dirac–Fock (MCDF) calculations. A signifcant agreement between experiment and theory was found. The MCDF calculations were also used to compute the theoretical line shape of the hypersatellite. A satisfactory agreement was obtained between the overall shapes of the experimental and theoretical spectra, but deviations were observed on the low- and high-energy flanks of the hypersatellite line. The discrepancies were explained by chemical effects, which were not considered in the MCDF calculations performed for isolated atoms.},
doi = {10.1002/xrs.3019},
journal = {X-Ray Spectrometry, XRS},
issn = {0049-8246},
number = 5,
volume = 48,
place = {United States},
year = {2019},
month = {2}
}

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    Works referencing / citing this record:

    The CrK Series X-Ray Emission Spectra
    journal, January 1982


    Widths of the Atomic k–n7 Levels
    journal, January 2001

    • Campbell, J. L.; Papp, Tibor
    • Atomic Data and Nuclear Data Tables, Vol. 77, Issue 1
    • DOI: 10.1006/adnd.2000.0848

    A multiconfiguration relativistic DIRAC-FOCK program
    journal, January 1975


    High-resolution von Hamos crystal X-ray spectrometer
    journal, June 1996

    • Hoszowska, J.; Dousse, J. -Cl.; Kern, J.
    • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 376, Issue 1
    • DOI: 10.1016/0168-9002(96)00262-8

    Experimental determination of the energy of K hypersatellite lines for various elements
    journal, August 1974


    High resolution 1s core hole X-ray spectroscopy in 3d transition metal complexes—electronic and structural information
    journal, January 2005


    Dependence with the oxidation state of X-ray transition energies, intensities and natural line widths of CrKβ spectra
    journal, June 2006


    High-resolution XES and RIXS studies with a von Hamos Bragg crystal spectrometer
    journal, July 2004


    X-ray hypersatellite spectra of hollow atoms
    journal, July 2004

    • Huotari, S.; Hämäläinen, K.; Diamant, R.
    • Journal of Electron Spectroscopy and Related Phenomena, Vol. 137-140
    • DOI: 10.1016/j.elspec.2004.02.023

    A multi-crystal spectrometer with a two-dimensional position-sensitive detector and contour maps of resonant Kβ emission in Mn compounds
    journal, May 2004

    • Hayashi, Hisashi; Kawata, Masaki; Takeda, Rumi
    • Journal of Electron Spectroscopy and Related Phenomena, Vol. 136, Issue 1-2
    • DOI: 10.1016/j.elspec.2004.02.148

    Oxidation state characterization in Cr oxides by means of Cr-Kβ emission spectroscopy
    journal, March 2010

    • Tirao, G.; Ceppi, S.; Cappelletti, A. L.
    • Journal of Physics and Chemistry of Solids, Vol. 71, Issue 3
    • DOI: 10.1016/j.jpcs.2009.11.004

    Crossover and valence band Kβ X-rays of chromium oxides
    journal, June 2011

    • Fazinić, Stjepko; Mandić, Luka; Kavčič, Matjaž
    • Spectrochimica Acta Part B: Atomic Spectroscopy, Vol. 66, Issue 6
    • DOI: 10.1016/j.sab.2011.05.007

    High-resolution manganese x-ray fluorescence spectroscopy. Oxidation-state and spin-state sensitivity
    journal, April 1994

    • Peng, G.; deGroot, F. M. F.; Haemaelaeinen, K.
    • Journal of the American Chemical Society, Vol. 116, Issue 7
    • DOI: 10.1021/ja00086a024

    Probing Valence Orbital Composition with Iron Kβ X-ray Emission Spectroscopy
    journal, July 2010

    • Lee, Nicole; Petrenko, Taras; Bergmann, Uwe
    • Journal of the American Chemical Society, Vol. 132, Issue 28
    • DOI: 10.1021/ja101281e

    X-ray Emission Spectroscopy To Study Ligand Valence Orbitals in Mn Coordination Complexes
    journal, September 2009

    • Smolentsev, Grigory; Soldatov, Alexander V.; Messinger, Johannes
    • Journal of the American Chemical Society, Vol. 131, Issue 36
    • DOI: 10.1021/ja808526m

    Probing the 3d Spin Momentum with X-ray Emission Spectroscopy:  The Case of Molecular-Spin Transitions
    journal, June 2006

    • Vankó, György; Neisius, Thomas; Molnár, Gábor
    • The Journal of Physical Chemistry B, Vol. 110, Issue 24
    • DOI: 10.1021/jp0615961

    Valence-to-Core X-ray Emission Spectroscopy Identification of Carbide Compounds in Nanocrystalline Cr Coatings Deposited from Cr(III) Electrolytes Containing Organic Substances
    journal, November 2006

    • Safonov, Viktor A.; Vykhodtseva, Ludmila N.; Polukarov, Yurii M.
    • The Journal of Physical Chemistry B, Vol. 110, Issue 46
    • DOI: 10.1021/jp064569j

    Determination of the Gaussian and Lorentzian content of experimental line shapes
    journal, November 1974

    • Wertheim, G. K.; Butler, M. A.; West, K. W.
    • Review of Scientific Instruments, Vol. 45, Issue 11
    • DOI: 10.1063/1.1686503

    A short working distance multiple crystal x-ray spectrometer
    journal, December 2008

    • Dickinson, B.; Seidler, G. T.; Webb, Z. W.
    • Review of Scientific Instruments, Vol. 79, Issue 12
    • DOI: 10.1063/1.3048544

    Performances of a bent-crystal spectrometer adapted to resonant x-ray emission measurements on gas-phase samples
    journal, September 2009

    • Journel, Loïc; El Khoury, Lara; Marin, Thierry
    • Review of Scientific Instruments, Vol. 80, Issue 9
    • DOI: 10.1063/1.3212582

    Five-element Johann-type x-ray emission spectrometer with a single-photon-counting pixel detector
    journal, June 2011

    • Kleymenov, Evgeny; van Bokhoven, Jeroen A.; David, Christian
    • Review of Scientific Instruments, Vol. 82, Issue 6
    • DOI: 10.1063/1.3600452

    Design and performance of a versatile curved-crystal spectrometer for high-resolution spectroscopy in the tender x-ray range
    journal, March 2012

    • Kavčič, M.; Budnar, M.; Mühleisen, A.
    • Review of Scientific Instruments, Vol. 83, Issue 3
    • DOI: 10.1063/1.3697862

    A seven-crystal Johann-type hard x-ray spectrometer at the Stanford Synchrotron Radiation Lightsource
    journal, May 2013

    • Sokaras, D.; Weng, T. -C.; Nordlund, D.
    • Review of Scientific Instruments, Vol. 84, Issue 5
    • DOI: 10.1063/1.4803669

    Energy-dispersive X-ray emission spectroscopy using an X-ray free-electron laser in a shot-by-shot mode
    journal, November 2012

    • Alonso-Mori, R.; Kern, J.; Gildea, R. J.
    • Proceedings of the National Academy of Sciences, Vol. 109, Issue 47, p. 19103-19107
    • DOI: 10.1073/pnas.1211384109

    Multiconfiguration Dirac-Fock studies of two-electron ions. I. Electron-electron interaction
    journal, February 1987

    • Gorceix, O.; Indelicato, P.; Desclaux, J. P.
    • Journal of Physics B: Atomic and Molecular Physics, Vol. 20, Issue 4
    • DOI: 10.1088/0022-3700/20/4/006

    Multiconfigurational Dirac-Fock studies of two-electron ions. II. Radiative corrections and comparison with experiment
    journal, February 1987

    • Indelicato, P.; Gorveix, O.; Desclaux, J. P.
    • Journal of Physics B: Atomic and Molecular Physics, Vol. 20, Issue 4
    • DOI: 10.1088/0022-3700/20/4/007

    The structure of Kα hypersatellite spectra of Cu, Ni and Fe as a test of intermediate coupling
    journal, May 1976

    • Briand, J. P.; Touati, A.; Frilley, M.
    • Journal of Physics B: Atomic and Molecular Physics, Vol. 9, Issue 7
    • DOI: 10.1088/0022-3700/9/7/006

    Relativistic calculation of two-electron one-photon and hypersatellite transition energies for 12   Z   30 elements
    journal, September 2004

    • Martins, M. C.; Costa, A. M.; Santos, J. P.
    • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 37, Issue 19
    • DOI: 10.1088/0953-4075/37/19/001

    Relativistic calculation of Kβ hypersatellite energies and transition probabilities for selected atoms with 13 ⩽ Z ⩽ 80
    journal, May 2006

    • Costa, A. M.; Martins, M. C.; Santos, J. P.
    • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 39, Issue 11
    • DOI: 10.1088/0953-4075/39/11/004

    Double K -shell photoionization and hypersatellite x-ray transitions of 12 Z 23 atoms
    journal, December 2010


    High-resolution large-acceptance analyzer for x-ray fluorescence and Raman spectroscopy
    conference, December 1998

    • Bergmann, Uwe; Cramer, Stephen P.
    • SPIE's International Symposium on Optical Science, Engineering, and Instrumentation, SPIE Proceedings
    • DOI: 10.1117/12.332507

    Relativistic correlation correction to the binding energies of the ground configuration of beryllium-like, neon-like, magnesium-like and argon-like ions
    journal, January 2006

    • Santos, J. P.; Rodrigues, G. C.; Marques, J. P.
    • The European Physical Journal D, Vol. 37, Issue 2
    • DOI: 10.1140/epjd/e2006-00002-x