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 CO ₂ 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 approachesmore »« 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: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: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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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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Title: Normal and resonant Auger spectroscopy of isocyanic acid, HNCO

Abstract

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Figures / Tables:

Nuclear motion in the O 1s−12πu core-excited states of CO2 probed by sub-natural-width resonant Auger emission spectroscopy journal, November 2000

Deexcitation electron spectroscopy of core‐excited O 2 journal, June 1990

A reexamination of the RapreNOx process journal, December 1990

Competition between Direct and Indirect Dissociation Pathways in Ultraviolet Photodissociation of HNCO journal, March 2013

Effects of time evolution of coherently excited vibrations in molecular core—hole decay spectra of O2 journal, September 1993

Near threshold excitation of K V V Auger spectra in carbon monoxide using electron–electron coincidence spectroscopy journal, April 1985

The H–NCO bond energy and Δ H 0 f (NCO) from photoionization mass spectrometric studies of HNCO and NCO journal, March 1994

Photoexcitation and Auger decay of the Renner-Teller split C 1 s − 1 π u * state in CO 2 journal, August 2000

Symmetry-resolved soft x-ray absorption spectroscopy: its application to simple molecules journal, May 2005

Decay of and OCS after sulphur 1s photoexcitation: I. Total ionic charge spectra and electronic processes journal, March 1997

Decay of and OCS after sulphur 1s photoexcitation: II. Dissociation channels and kinematics journal, March 1997

A multi-configuration reference CEPA method based on pair natural orbitals 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

Photoelectron spectrum and CNDO/2 calculations of HNCO journal, January 1972

Autoionization versus photoionization of molecular adsorbates: CO 2 physisorbed on Ni(110) journal, May 1990

High resolution carbon and oxygen K–LL Auger spectra of carbon dioxide journal, June 1999

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal, January 1989

Rapid reduction of nitrogen oxides in exhaust gas streams journal, December 1986

Core-level spectroscopy and dynamics of free molecules journal, January 2011

Kinetic modeling of the reduction of nitric oxide in combustion products by isocyanic acid journal, April 1991

Imaging the Pair-Correlated HNCO Photodissociation: The NH( a 1 Δ) + CO(X 1 Σ + ) Channel journal, March 2014

Observing Femtosecond Fragmentation Using Ultrafast X-ray-Induced Auger Spectra journal, July 2017

Specific production of very long-lived core-excited sulfur atoms by 2p −1 σ* excitation of the OCS molecule followed by ultrafast dissociation journal, June 2006

Single and multiple photoionisation of H2S by 40–250 eV photons journal, January 2011

Nuclear dynamics of decaying states: A time‐dependent formulation journal, June 1993

The puzzling behavior of HNCO isomers in molecular clouds journal, June 2010

Deexcitation electron spectroscopy of core‐excited CO 2 : Comparison of experiment with theory journal, January 1991

K-Shell energy loss spectra of 2.5 keV electrons in CO2 and N2O journal, January 1974

Molecular structure and centrifugal distortion constants of isocyanic acid from the microwave, millimeter wave, and far-infrared spectra journal, February 1980

The Auger electron spectrum of water vapour 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

Nuclear dynamics of several decaying overlapping electronic states: A time‐dependent formulation 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

High-resolution K -shell photoabsorption measurements of simple molecules journal, August 1991

Theoretical autoionization spectra of excited N2 and N2O journal, December 1995

A comprehensive study of the vibrationally resolved S 2 p −1 Auger electron spectrum of carbonyl sulfide journal, July 2012

Limitations on the rapid reduction of nitrogen oxides in exhaust gas streams journal, April 1989

Site-specific formation of metastable dications following inner-shell ionization of CO2 journal, May 2014

K -Shell Auger Transition Rates and Fluorescence Yields for Elements Be-Ar journal, September 1969

On the interpretation of molecular valence Auger spectra journal, August 1981

Resonant x-ray Raman Scattering involving avoided crossings in the final-state potential-energy curves journal, November 2000

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

A new Auger-electron/triple-ion coincidence experiment investigating the decay of deep core excited molecules journal, January 1996

An experimental and theoretical study of the HNCO+ ion journal, August 2000

The Photoelectron Spectra of Isocyanic Acid and Related Compounds 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

Vacuum Ultraviolet Photodissociation Dynamics of Isocyanic Acid: The Hydrogen Elimination Channel journal, October 2013

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

Renner−Teller Bending Frequencies of the Ã 2 Π State of OCS + journal, May 2007

The resonant Auger spectra of formic acid, acetaldehyde, acetic acid and methyl formate 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

The resonant Auger electron spectrum of C 1s−1π* excited ethene: A combined theoretical and experimental investigation 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

Resonant Auger decay study of core-excited OCS journal, August 2009

High-resolution study of resonant decay following the O 1s → π∗ excitation(s) in CO2: evidence for an overlapping Rydberg transition journal, August 1997

SCF and limited CI calculations for assignment of the Auger spectrum and of the satellites in the soft X-ray spectrum of H2O journal, September 1975

Nuclear motion in the O 1s−12πu core-excited states of CO2 probed by sub-natural-width resonant Auger emission spectroscopy
journal, November 2000

Deexcitation electron spectroscopy of core‐excited O ₂
journal, June 1990

A reexamination of the RapreNOx process
journal, December 1990

Competition between Direct and Indirect Dissociation Pathways in Ultraviolet Photodissociation of HNCO
journal, March 2013

Effects of time evolution of coherently excited vibrations in molecular core—hole decay spectra of O2
journal, September 1993

Near threshold excitation of K V V Auger spectra in carbon monoxide using electron–electron coincidence spectroscopy
journal, April 1985

The H–NCO bond energy and Δ H ⁰ _f (NCO) from photoionization mass spectrometric studies of HNCO and NCO
journal, March 1994

Photoexcitation and Auger decay of the Renner-Teller split C ${1 s}^{- 1} π_{u}^{*}$ state in ${CO}_{2}$
journal, August 2000

Symmetry-resolved soft x-ray absorption spectroscopy: its application to simple molecules
journal, May 2005

Decay of and OCS after sulphur 1s photoexcitation: I. Total ionic charge spectra and electronic processes
journal, March 1997

Decay of and OCS after sulphur 1s photoexcitation: II. Dissociation channels and kinematics
journal, March 1997

A multi-configuration reference CEPA method based on pair natural orbitals
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

Photoelectron spectrum and CNDO/2 calculations of HNCO
journal, January 1972

Autoionization versus photoionization of molecular adsorbates: ${CO}_{2}$ physisorbed on Ni(110)
journal, May 1990

High resolution carbon and oxygen K–LL Auger spectra of carbon dioxide
journal, June 1999

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

Rapid reduction of nitrogen oxides in exhaust gas streams
journal, December 1986

Core-level spectroscopy and dynamics of free molecules
journal, January 2011

Kinetic modeling of the reduction of nitric oxide in combustion products by isocyanic acid
journal, April 1991

Imaging the Pair-Correlated HNCO Photodissociation: The NH( a ¹ Δ) + CO(X ¹ Σ ⁺ ) Channel
journal, March 2014

Observing Femtosecond Fragmentation Using Ultrafast X-ray-Induced Auger Spectra
journal, July 2017

Specific production of very long-lived core-excited sulfur atoms by 2p ⁻¹ σ* excitation of the OCS molecule followed by ultrafast dissociation
journal, June 2006

Single and multiple photoionisation of H2S by 40–250 eV photons
journal, January 2011

Nuclear dynamics of decaying states: A time‐dependent formulation
journal, June 1993

The puzzling behavior of HNCO isomers in molecular clouds
journal, June 2010

Deexcitation electron spectroscopy of core‐excited CO ₂ : Comparison of experiment with theory
journal, January 1991

K-Shell energy loss spectra of 2.5 keV electrons in CO2 and N2O
journal, January 1974

Molecular structure and centrifugal distortion constants of isocyanic acid from the microwave, millimeter wave, and far-infrared spectra
journal, February 1980

The Auger electron spectrum of water vapour
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

Nuclear dynamics of several decaying overlapping electronic states: A time‐dependent formulation
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

High-resolution K -shell photoabsorption measurements of simple molecules
journal, August 1991

Theoretical autoionization spectra of excited N2 and N2O
journal, December 1995

A comprehensive study of the vibrationally resolved S 2 p ⁻¹ Auger electron spectrum of carbonyl sulfide
journal, July 2012

Limitations on the rapid reduction of nitrogen oxides in exhaust gas streams
journal, April 1989

Site-specific formation of metastable dications following inner-shell ionization of CO2
journal, May 2014

$K$ -Shell Auger Transition Rates and Fluorescence Yields for Elements Be-Ar
journal, September 1969

On the interpretation of molecular valence Auger spectra
journal, August 1981

Resonant x-ray Raman Scattering involving avoided crossings in the final-state potential-energy curves
journal, November 2000

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

A new Auger-electron/triple-ion coincidence experiment investigating the decay of deep core excited molecules
journal, January 1996

An experimental and theoretical study of the HNCO+ ion
journal, August 2000

The Photoelectron Spectra of Isocyanic Acid and Related Compounds
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

Vacuum Ultraviolet Photodissociation Dynamics of Isocyanic Acid: The Hydrogen Elimination Channel
journal, October 2013

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

Renner−Teller Bending Frequencies of the Ã ² Π State of OCS ⁺
journal, May 2007

The resonant Auger spectra of formic acid, acetaldehyde, acetic acid and methyl formate
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

The resonant Auger electron spectrum of C 1s−1π* excited ethene: A combined theoretical and experimental investigation
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

Resonant Auger decay study of core-excited OCS
journal, August 2009

High-resolution study of resonant decay following the O 1s → π∗ excitation(s) in CO2: evidence for an overlapping Rydberg transition
journal, August 1997

SCF and limited CI calculations for assignment of the Auger spectrum and of the satellites in the soft X-ray spectrum of H2O
journal, September 1975