Photoabsorption, photoionization, and Auger processes at the carbon K edge in CH3I

Forbes, Ruaridh; Pratt, Stephen T.; De Fanis, Alberto; Milosavljević, Aleksandar R.; Nicolas, Christophe; Bozek, John D.; Besley, Nicholas A.; Holland, David M.  P.

doi:10.1103/PhysRevA.101.023408

Title: Photoabsorption, photoionization, and Auger processes at the carbon $K$ edge in $C H_{3} I$

Abstract

The dynamics of photoabsorption, photoionization, and the associated Auger decay have been investigated at the carbon K edge in methyl iodide (CH₃I) using linearly polarized synchrotron radiation. Ion yield measurements were used to investigate transitions in the pre-edge region due to excitations into either unoccupied valence or Rydberg states. The assignment of these transitions was achieved through comparison with theoretical x-ray absorption spectra calculated using time-dependent density functional theory, within the Tamm-Dancoff approximation. Several of the Rydberg states belonging to series converging onto the C1s ionization limit exhibit significant vibrational structure that is also interpreted using theoretical calculations. The C1s in CH₃I photoelectron spectrum was measured, and the observed vibrational structure was assigned with the aid of theoretical predictions. Polarization dependent, resonantly excited, valence shell photoelectron spectra were recorded at photon energies coinciding with the C1s → σ*, C1s → 6sa1 and C1s → 6pe transitions in CH₃I , thereby allowing photoelectron angular distributions to be determined. The nonresonantly excited C(KVV) Auger electron spectrum was measured and some of the features observed at high kinetic energies were attributed to transitions into valence orbitals possessing significant iodine character. The contributions of participator and spectator Auger decay to the resonantly excited photoelectronmore »« less

Authors:

Forbes, Ruaridh ^[1]; Pratt, Stephen T. ^[2]; De Fanis, Alberto ^[3]; Milosavljević, Aleksandar R. ^[4]; Nicolas, Christophe ^[4]; Bozek, John D. ^[4]; Besley, Nicholas A. ^[5];

^[6]

Univ. College London, London (United Kingdom); Univ. of Ottawa, Ottawa, ON (Canada)
Argonne National Lab. (ANL), Lemont, IL (United States)
European X-ray Free-Electron Laser (XFEL), Schenefeld (Germany)
Synchrotron SOLEIL, l’Orme des Merisiers, Saint-Aubin, Gif-sur-Yvette (France)
Univ. of Nottingham (United Kingdom)
Daresbury Lab., Warrington, Cheshire (United Kingdom)

Publication Date:: 2020-02-14

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; Engineering and Physical Sciences Research Council (EPSRC); United Kingdom Science and Technology Facilities Council

OSTI Identifier:: 1607442

Alternate Identifier(s):: OSTI ID: 1599682

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review A

Additional Journal Information:: Journal Volume: 101; Journal Issue: 2; Journal ID: ISSN 2469-9926

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats


                    Forbes, Ruaridh, Pratt, Stephen T., De Fanis, Alberto, Milosavljević, Aleksandar R., Nicolas, Christophe, Bozek, John D., Besley, Nicholas A., and Holland, David M.  P. Photoabsorption, photoionization, and Auger processes at the carbon K edge in CH3I.  United States: N. p., 2020. 
Web.  doi:10.1103/PhysRevA.101.023408.

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                    Forbes, Ruaridh, Pratt, Stephen T., De Fanis, Alberto, Milosavljević, Aleksandar R., Nicolas, Christophe, Bozek, John D., Besley, Nicholas A., & Holland, David M.  P. Photoabsorption, photoionization, and Auger processes at the carbon K edge in CH3I.  United States.  https://doi.org/10.1103/PhysRevA.101.023408

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                    Forbes, Ruaridh, Pratt, Stephen T., De Fanis, Alberto, Milosavljević, Aleksandar R., Nicolas, Christophe, Bozek, John D., Besley, Nicholas A., and Holland, David M.  P. Fri .  
"Photoabsorption, photoionization, and Auger processes at the carbon K edge in CH3I".  United States.  https://doi.org/10.1103/PhysRevA.101.023408.  https://www.osti.gov/servlets/purl/1607442.

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@article{osti_1607442,

  title        = {Photoabsorption, photoionization, and Auger processes at the carbon K edge in CH3I},

  author       = {Forbes, Ruaridh and Pratt, Stephen T. and De Fanis, Alberto and Milosavljević, Aleksandar R. and Nicolas, Christophe and Bozek, John D. and Besley, Nicholas A. and Holland, David M.  P.},

  abstractNote = {The dynamics of photoabsorption, photoionization, and the associated Auger decay have been investigated at the carbon K edge in methyl iodide (CH3I) using linearly polarized synchrotron radiation. Ion yield measurements were used to investigate transitions in the pre-edge region due to excitations into either unoccupied valence or Rydberg states. The assignment of these transitions was achieved through comparison with theoretical x-ray absorption spectra calculated using time-dependent density functional theory, within the Tamm-Dancoff approximation. Several of the Rydberg states belonging to series converging onto the C1s ionization limit exhibit significant vibrational structure that is also interpreted using theoretical calculations. The C1s in CH3I photoelectron spectrum was measured, and the observed vibrational structure was assigned with the aid of theoretical predictions. Polarization dependent, resonantly excited, valence shell photoelectron spectra were recorded at photon energies coinciding with the C1s → σ*, C1s → 6sa1 and C1s → 6pe transitions in CH3I , thereby allowing photoelectron angular distributions to be determined. The nonresonantly excited C(KVV) Auger electron spectrum was measured and some of the features observed at high kinetic energies were attributed to transitions into valence orbitals possessing significant iodine character. The contributions of participator and spectator Auger decay to the resonantly excited photoelectron spectra have been assessed. The influence of participator decay appears minor whereas spectator decay results in the enhanced population of satellite states.},

  doi          = {10.1103/PhysRevA.101.023408},

  journal      = {Physical Review A},

  number       = 2,

  volume       = 101,

  place        = {United States},

  year         = {2020},

  month        = {2}

}

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Title: Photoabsorption, photoionization, and Auger processes at the carbon K edge in C H 3 I

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On the assignment of the carbon K-shell spectra of the methyl halides journal, January 1979

Valence double ionization electron spectra of CH 3 F, CH 3 Cl and CH 3 I journal, July 2017

Electronic-state interference in the C 1 s excitation and decay of methyl chloride studied by angularly resolved Auger spectroscopy journal, November 2017

Coulomb explosion imaging of CH 3 I and CH 2 ClI photodissociation dynamics journal, November 2018

Time-resolved inner-shell photoelectron spectroscopy: From a bound molecule to an isolated atom journal, April 2018

Brighter and faster: The promise and challenge of the x-ray free-electron laser journal, July 2015

Time‐dependent dynamics of methyl iodide photodissociation in the first continuum journal, July 1990

Analysis of valence XPS and AES of C, N, O, and F-containing substances by DFT calculations using the model molecules journal, May 2015

Excited fragments from excited molecules: energy partitioning in the photodissociation of alkyl iodides journal, January 1972

The resonant Auger effect journal, January 2000

Methyl rotation, vibration, and alignment from a multiphoton ionization study of the 266 nm photodissociation of methyl iodide journal, April 1989

The Ultimate X-ray Machine journal, December 2013

Dynamics of the A-band ultraviolet photodissociation of methyl iodide and ethyl iodide via velocity-map imaging with ‘universal’ detection journal, January 2015

Double photoionisation spectra of HI, CH3I and CF3I from TOF-PEPECO measurements journal, March 2005

The influence of the bromine atom Cooper minimum on the photoelectron angular distributions and branching ratios of the four outermost bands of bromobenzene journal, October 2015

Photodissociation of aligned CH 3 I and C 6 H 3 F 2 I molecules probed with time-resolved Coulomb explosion imaging by site-selective extreme ultraviolet ionization journal, January 2018

Quantitative studies of the photoabsorption (4.5–488 eV) and photoionization (9–59.5 eV) of methyl iodide using dipole electron impact techniques journal, June 1998

Quantum theory of post-collision interaction in inner-shell photoionization: Final-state interaction between two continuum electrons journal, December 1987

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields journal, November 1994

Vibrational structure of the chloromethane series, CH4−nCln, studied by core photoelectron spectroscopy and ab initio calculations journal, March 1999

Direct Observation of the Transition-State Region in the Photodissociation of CH 3 I by Femtosecond Extreme Ultraviolet Transient Absorption Spectroscopy journal, December 2015

Title: Photoabsorption, photoionization, and Auger processes at the carbon $K$ edge in $C H_{3} I$

Carbon 1s photoelectron spectroscopy of the chlorinated methanes: Lifetimes and accurate vibrational lineshape models
journal, September 2012

Roadmap of ultrafast x-ray atomic and molecular physics
journal, January 2018

Auger spectra of alkanes
journal, November 1980

Self-consistent-field calculations of core excited states
journal, March 2009

An experimental and theoretical study of the C 1s ionization satellites in CH ₃ I
journal, June 2019

Charge transfer in dissociating iodomethane and fluoromethane molecules ionized by intense femtosecond X-ray pulses
journal, March 2016

Auger electron angular distributions following excitation or ionization of the I 3d level in methyl iodide
journal, September 2018

Chemical‐state effects in Auger electron spectroscopy
journal, August 1978

Femtosecond response of polyatomic molecules to ultra-intense hard X-rays
journal, May 2017

The C 1s Auger decay spectrum of the molecule: the effects of vibrational fine structure, double excitations and shake-up transitions
journal, July 1996

Energy partitioning following photodissociation of methyl iodide in the A band: A velocity mapping study
journal, January 1999

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

A detailed experimental and theoretical study of the femtosecond A-band photodissociation of CH3I
journal, June 2008

Time dependent density functional theory of core electrons excitations
journal, May 2003

Inner shell excitation of CH 3F, CH 3Cl, CH 3Br and CH 3I by 2.5 keV electron impact
journal, January 1978

The Auger electron spectrum of water vapour
journal, September 1975

Angular Distribution of Molecular $K$ -Shell Auger Electrons: Spectroscopy of Photoabsorption Anisotropy
journal, October 1980

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
journal, July 2004

Spin–orbit effects, electronic decay and breakdown phenomena in the photoelectron spectra of iodomethane
journal, October 2012

Carbon $1 s$ core-hole lifetime in ${CO}_{2}$
journal, March 2000

Angle-resolved electron spectroscopy of the resonant Auger decay in xenon with meV energy resolution
journal, July 2011

Auger Electron Spectra of Molecules: The First Row Hydrides
journal, January 1990

X-ray Pump–Probe Investigation of Charge and Dissociation Dynamics in Methyl Iodine Molecule
journal, May 2017

Photoionization of the iodine 3d, 4s, and 4p orbitals in methyl iodide
journal, October 2018

Augmented Gaussian basis sets for the elements K, Sc–Kr, Rb, and Y–Xe: Application in HF, MP2, and DFT calculations of molecular electric properties
journal, June 2013

Theoretical analysis of the Auger spectra of C $H_{4}$
journal, May 1975

Carbon $1 s$ photoelectron spectrum of methane: Vibrational excitation and core-hole lifetime
journal, May 1999

Rydberg—valence mixing in the C 1s excited states of CH4 probed by electron spectroscopy
journal, April 1995

Carbon 1s photoelectron spectroscopy of CF4 and CO: Search for chemical effects on the carbon 1s hole-state lifetime
journal, June 2002

A study of the photoionisation dynamics of chloromethane and iodomethane
journal, August 2006

Resolution and signal‐to‐background enhancement in gas‐phase electron spectroscopy
journal, August 1993

On the assignment of the carbon K-shell spectra of the methyl halides
journal, January 1979

Valence double ionization electron spectra of CH 3 F, CH 3 Cl and CH 3 I
journal, July 2017

Electronic-state interference in the C $1 s$ excitation and decay of methyl chloride studied by angularly resolved Auger spectroscopy
journal, November 2017

Coulomb explosion imaging of CH ₃ I and CH ₂ ClI photodissociation dynamics
journal, November 2018

Time-resolved inner-shell photoelectron spectroscopy: From a bound molecule to an isolated atom
journal, April 2018

Brighter and faster: The promise and challenge of the x-ray free-electron laser
journal, July 2015

Time‐dependent dynamics of methyl iodide photodissociation in the first continuum
journal, July 1990

Analysis of valence XPS and AES of C, N, O, and F-containing substances by DFT calculations using the model molecules
journal, May 2015

Excited fragments from excited molecules: energy partitioning in the photodissociation of alkyl iodides
journal, January 1972

The resonant Auger effect
journal, January 2000

Methyl rotation, vibration, and alignment from a multiphoton ionization study of the 266 nm photodissociation of methyl iodide
journal, April 1989

The Ultimate X-ray Machine
journal, December 2013

Dynamics of the A-band ultraviolet photodissociation of methyl iodide and ethyl iodide via velocity-map imaging with ‘universal’ detection
journal, January 2015

Double photoionisation spectra of HI, CH3I and CF3I from TOF-PEPECO measurements
journal, March 2005

The influence of the bromine atom Cooper minimum on the photoelectron angular distributions and branching ratios of the four outermost bands of bromobenzene
journal, October 2015

Photodissociation of aligned CH ₃ I and C ₆ H ₃ F ₂ I molecules probed with time-resolved Coulomb explosion imaging by site-selective extreme ultraviolet ionization
journal, January 2018

Quantitative studies of the photoabsorption (4.5–488 eV) and photoionization (9–59.5 eV) of methyl iodide using dipole electron impact techniques
journal, June 1998

Quantum theory of post-collision interaction in inner-shell photoionization: Final-state interaction between two continuum electrons
journal, December 1987

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994

Vibrational structure of the chloromethane series, CH4−nCln, studied by core photoelectron spectroscopy and ab initio calculations
journal, March 1999

Direct Observation of the Transition-State Region in the Photodissociation of CH ₃ I by Femtosecond Extreme Ultraviolet Transient Absorption Spectroscopy
journal, December 2015