Analysis of the Fe 2p XPS for hematite α Fe 2 O 3 : Consequences of covalent bonding and orbital splittings on multiplet splittings

Bagus, Paul S.; Nelin, Connie J.; Brundle, C. R.; Lahiri, N.; Ilton, Eugene S.; Rosso, Kevin M.

doi:10.1063/1.5135595

Title: Analysis of the Fe 2p XPS for hematite α Fe ₂ O ₃ : Consequences of covalent bonding and orbital splittings on multiplet splittings

Authors:

^[1]; Nelin, Connie J. ^[2]; Brundle, C. R. ^[3]; Lahiri, N. ^[4]; Ilton, Eugene S. ^[4];

^[4]

Department of Chemistry, University of North Texas, Denton, Texas 76203-5017, USA
Consultant, Austin, Texas 78730, USA
C. R. Brundle and Associates, Soquel, California 95073, USA
Pacific Northwest National Laboratory, Richland, Washington 99352, USA

Publication Date:: 2020-01-07

Sponsoring Org.:: USDOE

OSTI Identifier:: 1580784

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 152 Journal Issue: 1; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Bagus, Paul S., Nelin, Connie J., Brundle, C. R., Lahiri, N., Ilton, Eugene S., and Rosso, Kevin M. Analysis of the Fe 2p XPS for hematite α Fe 2 O 3 : Consequences of covalent bonding and orbital splittings on multiplet splittings.  United States: N. p., 2020. 
Web.  doi:10.1063/1.5135595.

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                    Bagus, Paul S., Nelin, Connie J., Brundle, C. R., Lahiri, N., Ilton, Eugene S., & Rosso, Kevin M. Analysis of the Fe 2p XPS for hematite α Fe 2 O 3 : Consequences of covalent bonding and orbital splittings on multiplet splittings.  United States.  https://doi.org/10.1063/1.5135595

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                    Bagus, Paul S., Nelin, Connie J., Brundle, C. R., Lahiri, N., Ilton, Eugene S., and Rosso, Kevin M. Tue .  
"Analysis of the Fe 2p XPS for hematite α Fe 2 O 3 : Consequences of covalent bonding and orbital splittings on multiplet splittings".  United States.  https://doi.org/10.1063/1.5135595.

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@article{osti_1580784,

  title        = {Analysis of the Fe 2p XPS for hematite α Fe 2 O 3 : Consequences of covalent bonding and orbital splittings on multiplet splittings},

  author       = {Bagus, Paul S. and Nelin, Connie J. and Brundle, C. R. and Lahiri, N. and Ilton, Eugene S. and Rosso, Kevin M.},

  abstractNote = {},

  doi          = {10.1063/1.5135595},

  journal      = {Journal of Chemical Physics},

  number       = 1,

  volume       = 152,

  place        = {United States},

  year         = {2020},

  month        = {1}

}

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Citation Formats

The nature of the bonding of CN to metals and organic molecules journal, August 1987

XPS primary excitation spectra of Zn 2 p , Fe 2 p , and Ce 3 d from ZnO, α-Fe 2 O 3 , and CeO 2 journal, November 2018

Theory of X-Ray Satellites journal, April 1967

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The interpretation of XPS spectra: Insights into materials properties journal, June 2013

Cluster embedding of ionic systems: Point charges and extended ions journal, July 2019

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Calculation of multiplet structure of core p -vacancy levels journal, July 1974

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Intermediate coupling for core-level excited states: Consequences for X-Ray absorption spectroscopy journal, April 2015

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Atomic Many-Body Effects for the p -Shell Photoelectron Spectra of Transition Metals journal, March 2000

Self-Consistent Field, Including Exchange and Superposition of Configurations, with Some Results for Oxygen journal, July 1939

Relativistic quantum chemistry: the MOLFDIR program package journal, June 1994

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Title: Analysis of the Fe 2p XPS for hematite α Fe ₂ O ₃ : Consequences of covalent bonding and orbital splittings on multiplet splittings

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Relativistic Hamiltonians for Chemistry: A Primer
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An XPS study of intensity borrowing in core ionization of free and coordinated CO
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Analysis of X-ray adsorption edges: L _2,3 edge of FeCl ₄ ⁻
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The core electron binding energies of oxygen difluoride
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Investigation of the phonon broadening of core levels in NaCl
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Quantifying small changes in uranium oxidation states using XPS of a shallow core level
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Calculation of multiplet structure of core $p$ -vacancy levels. II
journal, July 1975

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A New Mechanism For XPS Line Broadening: The 2p-XPS of Ti(IV)
journal, July 2018

Spin–orbit coupling in actinide cations
journal, September 2012

Anomalous multiplet-splitting intensity ratios in $K$ -level x-ray photoemission spectra of NO and $O_{2}$
journal, March 1974

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

Koopmans' theorem for inner-shell ionization
journal, October 1970

Formation of Mn 3 O 4 ( 001 ) on MnO(001): Surface and interface structural stability
journal, October 2007

The interpretation of XPS spectra: Insights into materials properties
journal, June 2013

Cluster embedding of ionic systems: Point charges and extended ions
journal, July 2019

Energy dependence of the outer core-level multiplet structures in atomic Mn and Mn-containing compounds
journal, November 1993

Phonon Broadening of X-Ray Photoemission Linewidths
journal, October 1974

Calculation of multiplet structure of core $p$ -vacancy levels
journal, July 1974

Core and valence level photoemission studies of iron oxide surfaces and the oxidation of iron
journal, November 1977

Intermediate coupling for core-level excited states: Consequences for X-Ray absorption spectroscopy
journal, April 2015

Anomalous electron correlation due to near degeneracy effects: Low-lying ionic states of Ne and Ar
journal, April 2006

Effects of covalency on the $p$ -shell photoemission of transition metals: $MnO$
journal, April 2006

Atomic Many-Body Effects for the $p$ -Shell Photoelectron Spectra of Transition Metals
journal, March 2000

Self-Consistent Field, Including Exchange and Superposition of Configurations, with Some Results for Oxygen
journal, July 1939

Relativistic quantum chemistry: the MOLFDIR program package
journal, June 1994

3p—3d intershell correlation effects in transition metal ions
journal, November 1993

On the rapid computation of matrix elements
journal, January 1968

Evaluation of uncertainties in X-ray photoelectron spectroscopy intensities associated with different methods and procedures for background subtraction. I. Spectra for monochromatic Al X-ray
journal, April 2009

Consequences of realistic embedding for the L _2,3 edge XAS of α-Fe ₂ O ₃
journal, January 2018