Analysis of X-ray adsorption edges: L2,3 edge of FeCl4–

Bagus, Paul S.; Nelin, Connie J.; Ilton, Eugene S.; Sassi, Michel J.; Rosso, Kevin M.

doi:10.1063/1.5006223

Title: Analysis of X-ray adsorption edges: L_2,3 edge of FeCl₄^–

Abstract

We describe a detailed analysis of the features of the X-ray adsorption spectra at the Fe L_2,3 edge of FeCl₄. The objective of this analysis is to explain the origin of the complex features in relation to properties of the wavefunctions, especially for the excited states. These properties include spin-orbit and ligand field splittings where a novel aspect of the dipole selection rules is applied to understand the influence of these splittings on the spectra. We also explicitly take account of the intermediate coupling of the open core and valence shell electrons. Our analysis also includes comparison of theory and experiment for the Fe L_2,3 edge and comparison of theoretical predictions for the Fe³⁺ cation and FeCl₄-. Here, the electronic structure is obtained from theoretical wavefunctions for the ground and excited states.

Authors:

^[1]; Nelin, Connie J. ^[2]; Ilton, Eugene S. ^[3];

^[3]; Rosso, Kevin M. ^[3]

Univ. of North Texas, Denton, TX (United States)
Consultant, Austin, TX (United States)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Publication Date:: Tue Dec 12 00:00:00 EST 2017

Research Org.:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Environmental Molecular Sciences Laboratory (EMSL)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

OSTI Identifier:: 1422309

Alternate Identifier(s):: OSTI ID: 1413019

Report Number(s):: PNNL-SA-131505
Journal ID: ISSN 0021-9606; 48274; KC0302060

Grant/Contract Number:: AC05-76RL01830

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 147; Journal Issue: 22; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Environmental Molecular Sciences Laboratory; Relativistic effects; Spin-orbit interactions; Field theory; Dirac-Coulomb Hamiltonian; Ligand fields; Gaussian broadening; Angular momentum coupling; Selection rule; Differential geometry; Excitation energies

Citation Formats


                    Bagus, Paul S., Nelin, Connie J., Ilton, Eugene S., Sassi, Michel J., and Rosso, Kevin M. Analysis of X-ray adsorption edges: L2,3 edge of FeCl4–.  United States: N. p., 2017. 
Web.  doi:10.1063/1.5006223.

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                    Bagus, Paul S., Nelin, Connie J., Ilton, Eugene S., Sassi, Michel J., & Rosso, Kevin M. Analysis of X-ray adsorption edges: L2,3 edge of FeCl4–.  United States.  https://doi.org/10.1063/1.5006223

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                    Bagus, Paul S., Nelin, Connie J., Ilton, Eugene S., Sassi, Michel J., and Rosso, Kevin M. Tue .  
"Analysis of X-ray adsorption edges: L2,3 edge of FeCl4–".  United States.  https://doi.org/10.1063/1.5006223.  https://www.osti.gov/servlets/purl/1422309.

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@article{osti_1422309,

  title        = {Analysis of X-ray adsorption edges: L2,3 edge of FeCl4–},

  author       = {Bagus, Paul S. and Nelin, Connie J. and Ilton, Eugene S. and Sassi, Michel J. and Rosso, Kevin M.},

  abstractNote = {We describe a detailed analysis of the features of the X-ray adsorption spectra at the Fe L2,3 edge of FeCl4. The objective of this analysis is to explain the origin of the complex features in relation to properties of the wavefunctions, especially for the excited states. These properties include spin-orbit and ligand field splittings where a novel aspect of the dipole selection rules is applied to understand the influence of these splittings on the spectra. We also explicitly take account of the intermediate coupling of the open core and valence shell electrons. Our analysis also includes comparison of theory and experiment for the Fe L2,3 edge and comparison of theoretical predictions for the Fe3+ cation and FeCl4-. Here, the electronic structure is obtained from theoretical wavefunctions for the ground and excited states.},

  doi          = {10.1063/1.5006223},

  journal      = {Journal of Chemical Physics},

  number       = 22,

  volume       = 147,

  place        = {United States},

  year         = {Tue Dec 12 00:00:00 EST 2017},

  month        = {Tue Dec 12 00:00:00 EST 2017}

}

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Works referenced in this record:

L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz
journal, January 2014

Maganas, Dimitrios; Roemelt, Michael; Weyhermüller, Thomas
Phys. Chem. Chem. Phys., Vol. 16, Issue 1
DOI: 10.1039/c3cp52711e

A new analysis of X-ray adsorption branching ratios: Use of Russell–Saunders coupling
journal, April 2008

Bagus, Paul S.; Freund, Hajo; Kuhlenbeck, Helmut
Chemical Physics Letters, Vol. 455, Issue 4-6
DOI: 10.1016/j.cplett.2008.02.085

Molecular open shell configuration interaction calculations using the Dirac–Coulomb Hamiltonian: The f ⁶ ‐manifold of an embedded EuO ⁹⁻ ₆ cluster
journal, February 1992

Visser, O.; Visscher, L.; Aerts, P. J. C.
The Journal of Chemical Physics, Vol. 96, Issue 4
DOI: 10.1063/1.461987

Covalent bonding in heavy metal oxides
journal, April 2017

Bagus, Paul S.; Nelin, Connie J.; Hrovat, Dave A.
The Journal of Chemical Physics, Vol. 146, Issue 13
DOI: 10.1063/1.4979018

Analysis of the Broadening of X-ray Photoelectron Spectroscopy Peaks for Ionic Crystals
journal, June 2011

Nelin, Connie J.; Bagus, Paul S.; Brown, Matthew A.
Angewandte Chemie International Edition, Vol. 50, Issue 43
DOI: 10.1002/anie.201100964

Covalent interactions in oxides
journal, June 2014

Bagus, Paul S.; Nelin, Connie J.
Journal of Electron Spectroscopy and Related Phenomena, Vol. 194
DOI: 10.1016/j.elspec.2013.11.004

NEXAFS Spectroscopy
book, January 1992

Stöhr, Joachim
Springer Series in Surface Sciences
DOI: 10.1007/978-3-662-02853-7

Oxidation and crystal field effects in uranium
journal, July 2015

Tobin, J. G.; Yu, S. -W.; Booth, C. H.
Physical Review B, Vol. 92, Issue 3
DOI: 10.1103/physrevb.92.035111

The threshold region of the methane carbon K-absorption spectrum
journal, November 1973

Bagus, P. S.; Krauss, M.; LaVilla, R. E.
Chemical Physics Letters, Vol. 23, Issue 1
DOI: 10.1016/0009-2614(73)89551-x

Applicability of the Spin-Orbit Sum Rule for the Actinide $5 f$ States
journal, August 2004

van der Laan, G.; Moore, K. T.; Tobin, J. G.
Physical Review Letters, Vol. 93, Issue 9
DOI: 10.1103/physrevlett.93.097401

Iron L _2,3 -Edge X-ray Absorption and X-ray Magnetic Circular Dichroism Studies of Molecular Iron Complexes with Relevance to the FeMoco and FeVco Active Sites of Nitrogenase
journal, June 2017

Kowalska, Joanna K.; Nayyar, Brahamjot; Rees, Julian A.
Inorganic Chemistry, Vol. 56, Issue 14
DOI: 10.1021/acs.inorgchem.7b00852

Theoretical modeling of the uranium 4f XPS for U(VI) and U(IV) oxides
journal, December 2013

Bagus, Paul S.; Nelin, Connie J.; Ilton, Eugene S.
The Journal of Chemical Physics, Vol. 139, Issue 24
DOI: 10.1063/1.4846135

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

Kristine, Pierloot; Eftimios, Tsokos; Björn O., Roos
Chemical Physics Letters, Vol. 214, Issue 6
DOI: 10.1016/0009-2614(93)85687-j

The metal–carbonyl bond in Ni(CO) ₄ and Fe(CO) ₅ : A clear‐cut analysis
journal, December 1984

Bauschlicher, Charles W.; Bagus, Paul S.
The Journal of Chemical Physics, Vol. 81, Issue 12
DOI: 10.1063/1.447589

A new series for approximating Voigt functions
journal, October 1994

Gubner, J. A.
Journal of Physics A: Mathematical and General, Vol. 27, Issue 19
DOI: 10.1088/0305-4470/27/19/005

Theoretical analysis of the U L ₃ -edge NEXAFS in U oxides
journal, January 2014

Nelin, Connie J.; Bagus, Paul S.; Ilton, Eugene S.
RSC Adv., Vol. 4, Issue 14
DOI: 10.1039/c3ra46738d

An exact separation of the spin‐free and spin‐dependent terms of the Dirac–Coulomb–Breit Hamiltonian
journal, February 1994

Dyall, Kenneth G.
The Journal of Chemical Physics, Vol. 100, Issue 3
DOI: 10.1063/1.466508

Spin–orbit coupling in actinide cations
journal, September 2012

Bagus, Paul S.; Ilton, Eugene S.; Martin, Richard L.
Chemical Physics Letters, Vol. 546
DOI: 10.1016/j.cplett.2012.07.035

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

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

Bagus, Paul S.; Ilton, Eugene S.; Nelin, Connie J.
Surface Science Reports, Vol. 68, Issue 2
DOI: 10.1016/j.surfrep.2013.03.001

Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states
journal, September 2014

Pinjari, Rahul V.; Delcey, Mickaël G.; Guo, Meiyuan
The Journal of Chemical Physics, Vol. 141, Issue 12
DOI: 10.1063/1.4896373

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

Bagus, Paul S.; Sassi, Michel J.; Rosso, Kevin M.
Journal of Electron Spectroscopy and Related Phenomena, Vol. 200
DOI: 10.1016/j.elspec.2015.04.021

Normal-Mode Analysis of FeCl ₄ ^- and Fe ₂ S ₂ Cl ₄ ² ^- via Vibrational Mössbauer, Resonance Raman, and FT-IR Spectroscopies
journal, August 2005

Smith, Matt C.; Xiao, Yuming; Wang, Hongxin
Inorganic Chemistry, Vol. 44, Issue 16
DOI: 10.1021/ic0482584

The effect of symmetry on the U L ₃ NEXAFS of octahedral coordinated uranium( vi )
journal, March 2017

Bagus, Paul S.; Nelin, Connie J.; Ilton, Eugene S.
The Journal of Chemical Physics, Vol. 146, Issue 11
DOI: 10.1063/1.4978481

First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin–orbit coupled configuration interaction approaches
journal, January 2013

Maganas, Dimitrios; Roemelt, Michael; Hävecker, Michael
Physical Chemistry Chemical Physics, Vol. 15, Issue 19
DOI: 10.1039/c3cp50709b

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

Bagus, Paul S.; Ilton, Eugene S.
Physical Review B, Vol. 73, Issue 15
DOI: 10.1103/physrevb.73.155110

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

Visscher, L.; Visser, O.; Aerts, P. J. C.
Computer Physics Communications, Vol. 81, Issue 1-2
DOI: 10.1016/0010-4655(94)90115-5

L-edge X-ray Absorption Spectroscopy of Non-Heme Iron Sites: Experimental Determination of Differential Orbital Covalency
journal, October 2003

Wasinger, Erik C.; de Groot, Frank M. F.; Hedman, Britt
Journal of the American Chemical Society, Vol. 125, Issue 42
DOI: 10.1021/ja034634s

Covalency in Lanthanides. An X-ray Absorption Spectroscopy and Density Functional Theory Study of LnCl ₆ ^{x –} ( x = 3, 2)
journal, February 2015

Löble, Matthias W.; Keith, Jason M.; Altman, Alison B.
Journal of the American Chemical Society, Vol. 137, Issue 7
DOI: 10.1021/ja510067v

Bagus et al. Reply:
journal, April 2001

Bagus, Paul S.; Broer, R.; de Jong, W. A.
Physical Review Letters, Vol. 86, Issue 16
DOI: 10.1103/physrevlett.86.3693

Analysis of the Broadening of X-ray Photoelectron Spectroscopy Peaks for Ionic Crystals
journal, June 2011

Nelin, Connie J.; Bagus, Paul S.; Brown, Matthew A.
Angewandte Chemie, Vol. 123, Issue 43
DOI: 10.1002/ange.201100964

Works referencing / citing this record:

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

Bagus, Paul S.; Nelin, Connie J.; Sassi, Michel
Physical Chemistry Chemical Physics, Vol. 20, Issue 6
DOI: 10.1039/c7cp06926j

Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl ₄ ] ^2–/1– molecules
journal, March 2019

Maganas, Dimitrios; Kowalska, Joanna K.; Nooijen, Marcel
The Journal of Chemical Physics, Vol. 150, Issue 10
DOI: 10.1063/1.5051613

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

Bagus, Paul S.; Sassi, Michel J.; Rosso, Kevin M.
The Journal of Chemical Physics, Vol. 151, Issue 4
DOI: 10.1063/1.5108728

Analysis of the Fe 2p XPS for hematite α Fe ₂ O ₃ : Consequences of covalent bonding and orbital splittings on multiplet splittings
journal, January 2020

Bagus, Paul S.; Nelin, Connie J.; Brundle, C. R.
The Journal of Chemical Physics, Vol. 152, Issue 1
DOI: 10.1063/1.5135595

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Title: Analysis of X-ray adsorption edges: L2,3 edge of FeCl4–

Abstract

Citation Formats

L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz journal, January 2014

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Applicability of the Spin-Orbit Sum Rule for the Actinide 5 f States journal, August 2004

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Theoretical modeling of the uranium 4f XPS for U(VI) and U(IV) oxides journal, December 2013

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The metal–carbonyl bond in Ni(CO) 4 and Fe(CO) 5 : A clear‐cut analysis journal, December 1984

A new series for approximating Voigt functions journal, October 1994

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

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

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Title: Analysis of X-ray adsorption edges: L_2,3 edge of FeCl₄^–

L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz
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A new analysis of X-ray adsorption branching ratios: Use of Russell–Saunders coupling
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Molecular open shell configuration interaction calculations using the Dirac–Coulomb Hamiltonian: The f ⁶ ‐manifold of an embedded EuO ⁹⁻ ₆ cluster
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Covalent bonding in heavy metal oxides
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Covalent interactions in oxides
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NEXAFS Spectroscopy
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Oxidation and crystal field effects in uranium
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The threshold region of the methane carbon K-absorption spectrum
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Applicability of the Spin-Orbit Sum Rule for the Actinide $5 f$ States
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The metal–carbonyl bond in Ni(CO) ₄ and Fe(CO) ₅ : A clear‐cut analysis
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Theoretical analysis of the U L ₃ -edge NEXAFS in U oxides
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An exact separation of the spin‐free and spin‐dependent terms of the Dirac–Coulomb–Breit Hamiltonian
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Intermediate coupling for core-level excited states: Consequences for X-Ray absorption spectroscopy
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The effect of symmetry on the U L ₃ NEXAFS of octahedral coordinated uranium( vi )
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