Double-core ionization photoelectron spectroscopy of C 6 H 6 : Breakdown of the “intuitive” ortho - meta - para binding energy ordering of K−1K−1 states

doi:10.1063/1.5128614

Title: Double-core ionization photoelectron spectroscopy of C ₆ H ₆ : Breakdown of the “intuitive” ortho - meta - para binding energy ordering of K−1K−1 states

Authors:

Carniato, S. ^[1]; Selles, P. ^[1]; Ferté, A. ^[1]; Berrah, N. ^[2]; Wuosmaa, A. H. ^[2]; Nakano, M. ^[3];

^[4];

^[5]; Žitnik, M. ^[6];

^[6]; Andric, L. ^[1];

^[1];

^[1]

Laboratoire de Chimie Physique-Matière et Rayonnement (UMP 7614), Sorbonne Université, CNRS, 4 Place Jussieu, 75252 Paris Cedex 05, France
Department of Physics, University of Connecticut, Storrs, Connecticut 06269, USA
Photon Factory, Institute of Materials Structure Science, Tsukuba 305-0801, Japan
Institute of Liberal Arts and Sciences, University of Toyama, Toyama 930-0194, Japan
Photon Factory, Institute of Materials Structure Science, Tsukuba 305-0801, Japan, Synchrotron SOLEIL, l’Orme des Merisiers, Saint-Aubin, Boîte Postale 48, 91192 Gif-sur-Yvette Cedex, France
Jozef Stefan Institute, Jamova Cesta 39, SI-1001 Ljubljana, Slovenija

Publication Date:: 2019-12-07

Sponsoring Org.:: USDOE

OSTI Identifier:: 1576663

Grant/Contract Number:: SC0012376

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 21; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Carniato, S., Selles, P., Ferté, A., Berrah, N., Wuosmaa, A. H., Nakano, M., Hikosaka, Y., Ito, K., Žitnik, M., Bučar, K., Andric, L., Palaudoux, J., Penent, F., and Lablanquie, P. Double-core ionization photoelectron spectroscopy of C 6 H 6 : Breakdown of the “intuitive” ortho - meta - para binding energy ordering of K−1K−1 states.  United States: N. p., 2019. 
        Web.  doi:10.1063/1.5128614.

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                    Carniato, S., Selles, P., Ferté, A., Berrah, N., Wuosmaa, A. H., Nakano, M., Hikosaka, Y., Ito, K., Žitnik, M., Bučar, K., Andric, L., Palaudoux, J., Penent, F., & Lablanquie, P. Double-core ionization photoelectron spectroscopy of C 6 H 6 : Breakdown of the “intuitive” ortho - meta - para binding energy ordering of K−1K−1 states.  United States.  doi:10.1063/1.5128614.

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                    Carniato, S., Selles, P., Ferté, A., Berrah, N., Wuosmaa, A. H., Nakano, M., Hikosaka, Y., Ito, K., Žitnik, M., Bučar, K., Andric, L., Palaudoux, J., Penent, F., and Lablanquie, P. Sat .  
        "Double-core ionization photoelectron spectroscopy of C 6 H 6 : Breakdown of the “intuitive” ortho - meta - para binding energy ordering of K−1K−1 states".  United States.  doi:10.1063/1.5128614.

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@article{osti_1576663,

  title        = {Double-core ionization photoelectron spectroscopy of C 6 H 6 : Breakdown of the “intuitive” ortho - meta - para binding energy ordering of K−1K−1 states},

  author       = {Carniato, S. and Selles, P. and Ferté, A. and Berrah, N. and Wuosmaa, A. H. and Nakano, M. and Hikosaka, Y. and Ito, K. and Žitnik, M. and Bučar, K. and Andric, L. and Palaudoux, J. and Penent, F. and Lablanquie, P.},

  abstractNote = {},

  doi          = {10.1063/1.5128614},

  journal      = {Journal of Chemical Physics},

  number       = 21,

  volume       = 151,

  place        = {United States},

  year         = {2019},

  month        = {12}

}

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DOI: 10.1063/1.5128614

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Single photon simultaneous K-shell ionization and K-shell excitation. I. Theoretical model applied to the interpretation of experimental results on H 2 O journal, January 2015

Localized and Delocalized 1 s Hole States of the O 2 + Molecular Ion journal, January 1972

The C 1s NEXAFS spectrum of benzene below threshold: Rydberg or valence character of the unoccupied σ-type orbitals journal, August 2004

The core excitation of pyridine and pyridazine: An electron spectroscopy and ab initio study journal, March 1999

Extracting chemical information of free molecules from K-shell double core-hole spectroscopy journal, September 2012

Double core hole spectroscopy with synchrotron radiation journal, October 2015

Single photon simultaneous K-shell ionization and K-shell excitation. II. Specificities of hollow nitrogen molecular ions journal, January 2015

Tilted adsorption of benzene on Pt(110) 1 × 2 journal, January 1998

Chemical information from XPS—applications to the analysis of electrode surfaces journal, April 1981

Angle-resolved photoelectron spectroscopy of C 60 journal, July 1995

Density‐functional thermochemistry. III. The role of exact exchange journal, April 1993

Double core–hole correlation satellite spectra of N2 and CO molecules journal, January 2012

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal, January 1988

Role of differential correlation energy in core ionization of pyrrole and pyridine journal, February 2005

A comprehensive photoabsorption, photoionization, and shake-up excitation study of the C 1s cross section of benzene journal, November 2000

First lasing and operation of an ångstrom-wavelength free-electron laser journal, August 2010

Electron spectroscopic investigations of the influence of initial- and final-state effects on electronegativity journal, July 1980

General atomic and molecular electronic structure system journal, November 1993

Single and Double Core-Hole Ionization Energies in Molecules journal, April 2012

C1s and O1s photoelectron satellite spectra of CO with symmetry-dependent vibrational excitations journal, September 2006

Single Photon K − 2 and K − 1 K − 1 Double Core Ionization in C 2 H 2 n ( n = 1 – 3 ), CO, and N 2 as a Potential New Tool for Chemical Analysis journal, April 2013

Resonances in the K shell excitation spectra of benzene and pyridine: Gas phase, solid, and chemisorbed states journal, December 1985

Double Core Hole Creation and Subsequent Auger Decay in NH 3 and CH 4 Molecules journal, November 2010

Precision Method for Obtaining Absolute Values of Atomic Binding Energies journal, March 1957

ESCA applied to liquids. II. Valence and core electron spectra of formamide journal, January 1974

Evidence of Single-Photon Two-Site Core Double Ionization of C 2 H 2 Molecules journal, November 2011

Antibonding .sigma.* valence MOs in the inner-shell and outer-shell spectra of the fluorobenzenes journal, January 1987

Breaking of ground-state symmetry in core-excited ethylene and benzene journal, November 1989

Separate state vs. transition state Kohn-Sham calculations of X-ray photoelectron binding energies and chemical shifts journal, July 1999

Auger decay paths of mercury 5 p and 4 f vacancies revealed by multielectron spectroscopy journal, January 2015

Detailed study of pyridine at the C 1 s and N 1 s ionization thresholds: The influence of the vibrational fine structure journal, October 2001

Double-core-hole spectroscopy for chemical analysis with an intense X-ray femtosecond laser journal, October 2011

Chemical Shift Effect in Inner Electronic Levels of Cu Due to Oxidation journal, May 1958

Molecular double core-hole electron spectroscopy for probing chemical bonds: C60 and chain molecules revisited journal, August 2014

Double core–hole electron spectroscopy for open-shell molecules: Theoretical perspective journal, August 2010

Title: Double-core ionization photoelectron spectroscopy of C ₆ H ₆ : Breakdown of the “intuitive” ortho - meta - para binding energy ordering of K−1K−1 states

Theoretical spectroscopy on K–2, K–1L–1, and L–2 double core hole states of SiX4 (X=H, F, Cl, and CH3) molecules
journal, June 2011

Accurate core electron binding energy calculations using small 6-31G and TZV core hole optimized basis sets
journal, March 2002

Pyridine adsorption on the polar ZnO(0001) surface: Zn termination versus O termination
journal, February 2000

Inner-shell single and double ionization potentials of aminophenol isomers
journal, August 2011

Resonant processes above the carbon 1 s ionization threshold in benzene and ethylene
journal, March 1989

Double vacancies in the core of benzene
journal, February 1987

Molecular double core hole electron spectroscopy for chemical analysis
journal, May 2010

Design and performance of AERHA, a high acceptance high resolution soft x-ray spectrometer
journal, April 2014

NEXAFS studies of adsorption of benzene on Si(100)-2×1
journal, August 1998

Broken orbital-symmetry and the description of hole states in the tetrahedral [CrO4]− anion. I. Introductory considerations and calculations on oxygen 1s hole states
journal, January 1981

Theoretical Molecular Double-Core-Hole Spectroscopy of Nucleobases
journal, November 2011

Double Core-Hole Production in $N_{2}$ : Beating the Auger Clock
journal, August 2010

Molecular single photon double K-shell ionization
journal, October 2014

ESCA applied to liquids. ESCA spectra from molecular ions in solution
journal, April 1976

Properties of Hollow Molecules Probed by Single-Photon Double Ionization
journal, February 2011

Complete Two-Electron Spectra in Double Photoionization: The Rare Gases Ar, Kr, and Xe
journal, February 2003

Core excitation, decay, and fragmentation in solid benzene as studied by x‐ray absorption, resonant Auger, and photon stimulated desorption
journal, February 1992

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

On double vacancies in the core
journal, December 1986

X-Ray Two-Photon Photoelectron Spectroscopy: A Theoretical Study of Inner-Shell Spectra of the Organic Para-Aminophenol Molecule
journal, July 2009

Theory of X-Ray Satellites
journal, April 1967

Satellite structure in photoelectron and Auger spectra of copper dihalides
journal, May 1981

ESCA applied to liquids
journal, January 1973

A high resolution ESCA instrument with X-ray monochromator for gases and solids
journal, January 1973

Single photon simultaneous K-shell ionization and K-shell excitation. I. Theoretical model applied to the interpretation of experimental results on H ₂ O
journal, January 2015

Localized and Delocalized 1 s Hole States of the O 2 + Molecular Ion
journal, January 1972

The C 1s NEXAFS spectrum of benzene below threshold: Rydberg or valence character of the unoccupied σ-type orbitals
journal, August 2004

The core excitation of pyridine and pyridazine: An electron spectroscopy and ab initio study
journal, March 1999

Extracting chemical information of free molecules from K-shell double core-hole spectroscopy
journal, September 2012

Double core hole spectroscopy with synchrotron radiation
journal, October 2015

Single photon simultaneous K-shell ionization and K-shell excitation. II. Specificities of hollow nitrogen molecular ions
journal, January 2015

Tilted adsorption of benzene on Pt(110) 1 × 2
journal, January 1998

Chemical information from XPS—applications to the analysis of electrode surfaces
journal, April 1981

Angle-resolved photoelectron spectroscopy of $C_{60}$
journal, July 1995

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993

Double core–hole correlation satellite spectra of N2 and CO molecules
journal, January 2012

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988

Role of differential correlation energy in core ionization of pyrrole and pyridine
journal, February 2005

A comprehensive photoabsorption, photoionization, and shake-up excitation study of the C 1s cross section of benzene
journal, November 2000

First lasing and operation of an ångstrom-wavelength free-electron laser
journal, August 2010

Electron spectroscopic investigations of the influence of initial- and final-state effects on electronegativity
journal, July 1980

General atomic and molecular electronic structure system
journal, November 1993

Single and Double Core-Hole Ionization Energies in Molecules
journal, April 2012

C1s and O1s photoelectron satellite spectra of CO with symmetry-dependent vibrational excitations
journal, September 2006

Single Photon $K^{- 2}$ and $K^{- 1} K^{- 1}$ Double Core Ionization in $C_{2} H_{2 n}$ ( $n = 1 - 3$ ), CO, and $N_{2}$ as a Potential New Tool for Chemical Analysis
journal, April 2013

Resonances in the K shell excitation spectra of benzene and pyridine: Gas phase, solid, and chemisorbed states
journal, December 1985

Double Core Hole Creation and Subsequent Auger Decay in ${NH}_{3}$ and ${CH}_{4}$ Molecules
journal, November 2010

Precision Method for Obtaining Absolute Values of Atomic Binding Energies
journal, March 1957

ESCA applied to liquids. II. Valence and core electron spectra of formamide
journal, January 1974

Evidence of Single-Photon Two-Site Core Double Ionization of $C_{2} H_{2}$ Molecules
journal, November 2011

Antibonding .sigma.* valence MOs in the inner-shell and outer-shell spectra of the fluorobenzenes
journal, January 1987

Breaking of ground-state symmetry in core-excited ethylene and benzene
journal, November 1989

Separate state vs. transition state Kohn-Sham calculations of X-ray photoelectron binding energies and chemical shifts
journal, July 1999

Auger decay paths of mercury $5 p$ and $4 f$ vacancies revealed by multielectron spectroscopy
journal, January 2015

Detailed study of pyridine at the C 1 s and N 1 s ionization thresholds: The influence of the vibrational fine structure
journal, October 2001

Double-core-hole spectroscopy for chemical analysis with an intense X-ray femtosecond laser
journal, October 2011

Chemical Shift Effect in Inner Electronic Levels of Cu Due to Oxidation
journal, May 1958

Molecular double core-hole electron spectroscopy for probing chemical bonds: C60 and chain molecules revisited
journal, August 2014

Double core–hole electron spectroscopy for open-shell molecules: Theoretical perspective
journal, August 2010