Normal and resonant Auger spectroscopy of isocyanic acid, HNCO

doi:10.1063/1.5030621

Title: Normal and resonant Auger spectroscopy of isocyanic acid, HNCO

Abstract

In this study, we investigate HNCO by resonant and nonresonant Auger electron spectroscopy at the K-edges of carbon, nitrogen, and oxygen, employing soft X-ray synchrotron radiation. In comparison with the isosteric but linear CO₂ molecule, spectra of the bent HNCO molecule are similar but more complex due to its reduced symmetry, wherein the degeneracy of the π-orbitals is lifted. Resonant Auger electron spectra are presented at different photon energies over the first core-excited 1s → 10a' resonance. All Auger electron spectra are assigned based on ab initio configuration interaction computations combined with the one-center approximation for Auger intensities and moment theory to consider vibrational motion. The calculated spectra were scaled by a newly introduced energy scaling factor, and generally, good agreement is found between experiment and theory for normal as well as resonant Auger electron spectra. A comparison of resonant Auger spectra with nonresonant Auger structures shows a slight broadening as well as a shift of the former spectra between –8 and –9 eV due to the spectating electron. Since HNCO is a small molecule and contains the four most abundant atoms of organic molecules, the reported Auger electron decay spectra will provide a benchmark for further theoretical approaches inmore »« less

Authors:

^[1];

^[2];

^[3];

^[4]; Bozek, J. ^[5]; Nandi, S. ^[6]; Nicolas, C. ^[5];

^[4]; Guhr, M. ^[7];

^[3]

Univ. Paris-Sud, Univ. Paris-Saclay, Orsay (France); Synchrotron SOLEIL, Gif-sur-Yvette (France); Univ. Wurzburg, Wurzburg (Germany)
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Univ. Tubingen, Tubingen (Germany)
Univ. Wurzburg, Wurzburg (Germany)
Synchrotron SOLEIL, Gif-sur-Yvette (France)
Lund Univ., Lund (Sweden); Synchrotron SOLEIL, Gif-sur-Yvette (France)
Institut fur Physik und Astronomie Univ. Potsdam, Potsdam (Germany)

Publication Date:: 2018-07-19

Research Org.:: SLAC National Accelerator Lab., Menlo Park, CA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1463389

Alternate Identifier(s):: OSTI ID: 1460916

Grant/Contract Number:: AC02-76SF00515; FI 575/13-1; FI 575/7-3; SC0012376

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 149; Journal Issue: 3; 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

Citation Formats


                    Holzmeier, Fabian, Wolf, T. J. A., Gienger, C., Wagner, I., Bozek, J., Nandi, S., Nicolas, C., Fischer, I., Guhr, M., and Fink, Reinhold F. Normal and resonant Auger spectroscopy of isocyanic acid, HNCO.  United States: N. p., 2018. 
        Web.  doi:10.1063/1.5030621.

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                    Holzmeier, Fabian, Wolf, T. J. A., Gienger, C., Wagner, I., Bozek, J., Nandi, S., Nicolas, C., Fischer, I., Guhr, M., & Fink, Reinhold F. Normal and resonant Auger spectroscopy of isocyanic acid, HNCO.  United States.  doi:https://doi.org/10.1063/1.5030621

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                    Holzmeier, Fabian, Wolf, T. J. A., Gienger, C., Wagner, I., Bozek, J., Nandi, S., Nicolas, C., Fischer, I., Guhr, M., and Fink, Reinhold F. Thu .  
        "Normal and resonant Auger spectroscopy of isocyanic acid, HNCO".  United States.  doi:https://doi.org/10.1063/1.5030621.  https://www.osti.gov/servlets/purl/1463389.

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@article{osti_1463389,

  title        = {Normal and resonant Auger spectroscopy of isocyanic acid, HNCO},

  author       = {Holzmeier, Fabian and Wolf, T. J. A. and Gienger, C. and Wagner, I. and Bozek, J. and Nandi, S. and Nicolas, C. and Fischer, I. and Guhr, M. and Fink, Reinhold F.},

  abstractNote = {In this study, we investigate HNCO by resonant and nonresonant Auger electron spectroscopy at the K-edges of carbon, nitrogen, and oxygen, employing soft X-ray synchrotron radiation. In comparison with the isosteric but linear CO2 molecule, spectra of the bent HNCO molecule are similar but more complex due to its reduced symmetry, wherein the degeneracy of the π-orbitals is lifted. Resonant Auger electron spectra are presented at different photon energies over the first core-excited 1s → 10a' resonance. All Auger electron spectra are assigned based on ab initio configuration interaction computations combined with the one-center approximation for Auger intensities and moment theory to consider vibrational motion. The calculated spectra were scaled by a newly introduced energy scaling factor, and generally, good agreement is found between experiment and theory for normal as well as resonant Auger electron spectra. A comparison of resonant Auger spectra with nonresonant Auger structures shows a slight broadening as well as a shift of the former spectra between –8 and –9 eV due to the spectating electron. Since HNCO is a small molecule and contains the four most abundant atoms of organic molecules, the reported Auger electron decay spectra will provide a benchmark for further theoretical approaches in the computation of core electron spectra.},

  doi          = {10.1063/1.5030621},

  journal      = {Journal of Chemical Physics},

  number       = 3,

  volume       = 149,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.1063/1.5030621

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FIG. 1: Computed molecular orbitals for HNCO (view along the y axis). The bent geometry of the molecule is shown in the xy-symmetry-plane in the indent at the right bottom.

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Photochemical pathways in nucleobases measured with an X-ray FEL
journal, April 2019

Wolf, Thomas J. A.; Gühr, Markus
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2145
DOI: 10.1098/rsta.2017.0473

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Vibrational structure and partial rates of resonant Auger decay ofthe N 1s ->2pi core excitations in nitric oxide

Journal Article Kukk, Edwin ; Snell, Gyorgy ; Bozek, John D ; ... - Physical Review A. Atomic, Molecular, and Optical Physics

High-resolution resonant Auger electron spectra of NO measured in the vicinity of the N 1s {yields} 2{pi} core excitations are presented. The open shell electronic configuration of the molecule results in four excited electronic states, three of which are populated in the photoabsorption spectrum, {sup 2}{Delta}, {sup 2}{Sigma}{sup -} and {sup 2}{Sigma}{sup +}. Electron emission spectra obtained at different vibrational levels of the three N 1s core-excited states of NO are reported. Recently reported ab initio calculations [J. Chem. Phys. 106, 4038(1997)] are used to generate theoretical spectra for comparison with the experimental results taking lifetime vibration interference and Augermore »« less
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Title: Normal and resonant Auger spectroscopy of isocyanic acid, HNCO

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The H–NCO bond energy and Δ H ⁰ _f (NCO) from photoionization mass spectrometric studies of HNCO and NCO
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journal, August 2000

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journal, May 2005

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journal, March 1997

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journal, November 1993

Asymmetry parameters for ${CO}_{2}$ around the C K and O K ionization edges from the anisotropy of the ion distributions
journal, June 1995

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journal, January 1972

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journal, May 1990

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journal, June 1999

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journal, January 1989

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journal, December 1986

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journal, January 2011

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journal, April 1991

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journal, March 2014

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journal, July 2017

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journal, June 2006

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journal, January 2011

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journal, June 1993

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journal, October 2015

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journal, June 2010

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journal, January 1991

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journal, January 1974

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journal, February 1980

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journal, September 1975

Determination of the K—LL Auger Spectra of N ₂ , O ₂ , CO, NO, H ₂ O, and CO ₂
journal, September 1971

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journal, October 1993

Bond-distance-dependent decay probability of the N 1s →π* core-excited state in N ₂
journal, April 2000

Interatomic resonant Auger effects in core-level photoemission from NO and CS ₂ molecules
journal, May 2013

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journal, August 1991

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journal, December 1995

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journal, July 2012

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journal, April 1989

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journal, May 2014

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journal, September 1969

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journal, August 1981

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journal, November 2000

Dynamics of CO formation in the photodissociation of HNCO and CH2CO at 193nm
journal, March 1982

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journal, January 1996

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journal, August 2000

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journal, November 1970

Threshold photoelectron spectroscopy of unstable N-containing compounds: Resolution of ΔK subbands in HNCO ⁺ and vibrational resolution in NCO ⁺
journal, May 2015

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journal, October 2013

Effects of nuclear dynamics in the low-kinetic-energy Auger spectra of CO and CO2
journal, December 2005

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journal, May 2007

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journal, April 2003

Photodissociation of HNCO at 193 nm. NH(a1Δ) internal energy distribution and reaction rate with O2
journal, July 1979

Role of bending in the dissociation of selective resonant inner-shell excitation as observed in ${CO}_{2}$
journal, March 2000

The vibration-rotation spectrum of HNCO between 1200-450 cm−1
journal, October 1965

K -edge near-edge x-ray-absorption fine structure of oxygen- and carbon-containing molecules in the gas phase
journal, July 1989

Photoelectron spectra of some group 4 pseudohalides and related compounds
journal, January 1972

Molecular deformation in the O ${1 s}^{- 1} 2 π_{u}$ excited states of ${CO}_{2}$ probed by the triple-differential measurement of fragment ions
journal, September 2000

Surprising similarities in the spectator decay of oxygen core‐excited CO, CO ₂ , and OCS
journal, April 1989

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journal, April 2000

Infra-red spectrum and structure of the HNCO molecule
journal, January 1950

High-resolution inner-shell spectroscopies of free atoms and molecules using soft-x-ray beamlines at the third-generation synchrotron radiation sources
journal, February 2003

Infrared spectrum of isocyanic acid between 465 and 1100 cm−1
journal, June 1979

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journal, August 2009

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journal, August 1997

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journal, September 1975

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journal, April 2019