skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Inner-shell photoionization and core-hole decay of Xe and XeF2

Authors:
 [1];  [2]; ORCiD logo [1];  [1];  [3];  [3]
  1. X-ray Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
  2. Synchrotron Radiation Center, University of Wisconsin–Madison, Stoughton, Wisconsin 53589, USA
  3. Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, Texas 78712, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1228186
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
Journal Name: The Journal of Chemical Physics Journal Volume: 142 Journal Issue: 22; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Southworth, Stephen H., Wehlitz, Ralf, Picón, Antonio, Lehmann, C. Stefan, Cheng, Lan, and Stanton, John F. Inner-shell photoionization and core-hole decay of Xe and XeF2. United States: N. p., 2015. Web. doi:10.1063/1.4922208.
Southworth, Stephen H., Wehlitz, Ralf, Picón, Antonio, Lehmann, C. Stefan, Cheng, Lan, & Stanton, John F. Inner-shell photoionization and core-hole decay of Xe and XeF2. United States. doi:10.1063/1.4922208.
Southworth, Stephen H., Wehlitz, Ralf, Picón, Antonio, Lehmann, C. Stefan, Cheng, Lan, and Stanton, John F. Tue . "Inner-shell photoionization and core-hole decay of Xe and XeF2". United States. doi:10.1063/1.4922208.
@article{osti_1228186,
title = {Inner-shell photoionization and core-hole decay of Xe and XeF2},
author = {Southworth, Stephen H. and Wehlitz, Ralf and Picón, Antonio and Lehmann, C. Stefan and Cheng, Lan and Stanton, John F.},
abstractNote = {},
doi = {10.1063/1.4922208},
journal = {The Journal of Chemical Physics},
number = 22,
volume = 142,
place = {United States},
year = {2015},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1063/1.4922208

Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Electron distribution in the xenon fluorides and xenon oxide tetrafluoride by ESCA and evidence for orbital independence in the xenon-fluorine bonding
journal, April 1974

  • Carroll, T. X.; Shaw, R. W.; Thomas, T. D.
  • Journal of the American Chemical Society, Vol. 96, Issue 7
  • DOI: 10.1021/ja00814a001

Atomic subshell photoionization cross sections and asymmetry parameters: 1 ⩽ Z ⩽ 103
journal, January 1985


Self‐Consistent‐Field Study of the Series XeF n , n = 2, 4, 6
journal, August 1971

  • Basch, Harold; Moskowitz, J. W.; Hollister, C.
  • The Journal of Chemical Physics, Vol. 55, Issue 4
  • DOI: 10.1063/1.1676330

Quaternion symmetry in relativistic molecular calculations: The Dirac–Hartree–Fock method
journal, October 1999

  • Saue, T.; Jensen, H. J. Aa
  • The Journal of Chemical Physics, Vol. 111, Issue 14
  • DOI: 10.1063/1.479958

Photofragmentation of SiF4 upon Si 2p and F 1s core excitation: Cation and anion yield spectroscopy
journal, April 2008

  • Piancastelli, M. N.; Stolte, W. C.; Guillemin, R.
  • The Journal of Chemical Physics, Vol. 128, Issue 13
  • DOI: 10.1063/1.2851135

Coupled cluster response functions
journal, September 1990

  • Koch, Henrik; Jo/rgensen, Poul
  • The Journal of Chemical Physics, Vol. 93, Issue 5
  • DOI: 10.1063/1.458814

Ionization of the xenon fluorides
journal, October 2003

  • Buth, Christian; Santra, Robin; Cederbaum, Lorenz S.
  • The Journal of Chemical Physics, Vol. 119, Issue 15
  • DOI: 10.1063/1.1609975

Photo-double-ionization mechanisms in aromatic hydrocarbons
journal, June 2013


Relativistic decay widths of autoionization processes: The relativistic FanoADC-Stieltjes method
journal, April 2015

  • Fasshauer, Elke; Kolorenč, Přemysl; Pernpointner, Markus
  • The Journal of Chemical Physics, Vol. 142, Issue 14
  • DOI: 10.1063/1.4917255

Coulombic Energy Transfer and Triple Ionization in Clusters
journal, April 2003


Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method
journal, November 2001

  • Kucharski, Stanisław A.; Włoch, Marta; Musiał, Monika
  • The Journal of Chemical Physics, Vol. 115, Issue 18
  • DOI: 10.1063/1.1416173

Analytic energy derivatives for ionized states described by the equation‐of‐motion coupled cluster method
journal, November 1994

  • Stanton, John F.; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 101, Issue 10
  • DOI: 10.1063/1.468022

Theory of band shape formation in Auger and autoionization spectra of molecules. Numerical applications and new high‐resolution spectra for CO
journal, September 1985

  • Correia, Nestor; Flores‐Riveros, Antonio; Ågren, Hans
  • The Journal of Chemical Physics, Vol. 83, Issue 5
  • DOI: 10.1063/1.449346

Absolute photoionization cross sections with ultra-high energy resolution for Ar, Kr, Xe and N2 in inner-shell ionization regions
journal, August 2007

  • Kato, M.; Morishita, Y.; Oura, M.
  • Journal of Electron Spectroscopy and Related Phenomena, Vol. 160, Issue 1-3
  • DOI: 10.1016/j.elspec.2007.06.003

A study on multi-charged Xe ions formed through 3d hole states using a coincidence technique
journal, June 2002

  • Tamenori, Y.; Okada, K.; Nagaoka, S.
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 35, Issue 12
  • DOI: 10.1088/0953-4075/35/12/314

On the vertical excitation energy of cyclopentadiene
journal, September 2004

  • Bomble, Yannick J.; Sattelmeyer, Kurt W.; Stanton, John F.
  • The Journal of Chemical Physics, Vol. 121, Issue 11
  • DOI: 10.1063/1.1780159

Strong Electron Correlation in Photoionization of Spin-Orbit Doublets
journal, February 2002


Photofragmentation of BF 3 on B and F K -shell excitation by partial ion yield spectroscopy
journal, October 2010

  • Guillemin, Renaud; Stolte, Wayne C.; Piancastelli, Maria Novella
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 43, Issue 21
  • DOI: 10.1088/0953-4075/43/21/215205

Interatomic Coulombic decay following resonant core excitation of Ar in argon dimer
journal, August 2014

  • Miteva, T.; Chiang, Y. -C.; Kolorenč, P.
  • The Journal of Chemical Physics, Vol. 141, Issue 6
  • DOI: 10.1063/1.4891986

Stieltjes imaging method for molecular Auger transition rates: Application to the Auger spectrum of water
journal, February 1987


Chemical Bonding in XeF 2 , XeF 4 , KrF 2 , KrF 4 , RnF 2 , XeCl 2 , and XeBr 2 : From the Gas Phase to the Solid State
journal, December 1998

  • Liao, Meng-Sheng; Zhang, Qian-Er
  • The Journal of Physical Chemistry A, Vol. 102, Issue 52
  • DOI: 10.1021/jp9825516

Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules
journal, February 2012


Anion and cation-yield spectroscopy of core-excited SF6
journal, March 2005

  • Piancastelli, M. N.; Stolte, W. C.; Guillemin, R.
  • The Journal of Chemical Physics, Vol. 122, Issue 9
  • DOI: 10.1063/1.1855314

Imaging charge transfer in iodomethane upon x-ray photoabsorption
journal, July 2014


Photoionization qf Xenon with soft X-Rays
journal, December 1987

  • Becker, U.; Kerkhoff, H. G.; Kupsch, M.
  • Le Journal de Physique Colloques, Vol. 48, Issue C9
  • DOI: 10.1051/jphyscol:1987980

Configuration-interaction-based time-dependent orbital approach for ab initio treatment of electronic dynamics in a strong optical laser field
journal, October 2006


The nature of the chemical bond and the properties of compounds of the halogens and inert gases from the results of MO LCAO SCF calculations
journal, January 1978

  • Charkin, O. P.; Smolyar, A. E.; Klimenko, N. M.
  • Journal of Structural Chemistry, Vol. 19, Issue 1
  • DOI: 10.1007/BF00745353

Mechanism of Interatomic Coulombic Decay in Clusters
journal, December 2004


Description of core‐excitation spectra by the open‐shell electron‐attachment equation‐of‐motion coupled cluster method
journal, May 1995

  • Nooijen, Marcel; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 102, Issue 17
  • DOI: 10.1063/1.469147

Analytic second derivatives for the spin-free exact two-component theory
journal, December 2011

  • Cheng, Lan; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 135, Issue 24
  • DOI: 10.1063/1.3667202

High resolution, large spectral range, in variable-included-angle soft X-ray monochromators using a plane VLS grating
journal, February 2005

  • Reininger, Ruben; de Castro, A. R. B.
  • Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 538, Issue 1-3
  • DOI: 10.1016/j.nima.2004.09.007

VUV spectra of the xenon fluorides
journal, April 1976


Three-body fragmentation of C O 2 2 + upon K -shell photoionization
journal, November 2008


Multiple ionization of Xe—comparison of de-excitation pathways following 3d 5/2 ionization and 3d 5/2 → 6p resonance excitation
journal, June 2005

  • Partanen, L.; Sankari, R.; Osmekhin, S.
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 38, Issue 12
  • DOI: 10.1088/0953-4075/38/12/005

Ba 5s photoionization in the region of the second Cooper minimum
journal, July 2011

  • Whitfield, S. B.; Wehlitz, R.; Dolmatov, V. K.
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 44, Issue 16
  • DOI: 10.1088/0953-4075/44/16/165002

Near-threshold study of Xe 3 d photoionization
journal, December 2000


3d photoionization of Xe, Cs and Ba and the collapse of the 4f wavefunction
journal, January 1999

  • Arp, U.; Iemura, K.; Kutluk, G.
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 32, Issue 5
  • DOI: 10.1088/0953-4075/32/5/019

Auger cascades versus direct double Auger: relaxation processes following photoionization of the Kr 3d and Xe 4d, 3d inner shells
journal, October 2005

  • Viefhaus, Jens; Braune, Markus; Korica, Sanja
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 38, Issue 21
  • DOI: 10.1088/0953-4075/38/21/011

Measurement and ab initio calculation of the Ne photoabsorption spectrum in the region of the K edge
journal, March 1999


Exact two-component Hamiltonians revisited
journal, July 2009

  • Liu, Wenjian; Peng, Daoling
  • The Journal of Chemical Physics, Vol. 131, Issue 3
  • DOI: 10.1063/1.3159445

Setup for measurements of partial ion yields at the Synchrotron Radiation Center
journal, March 2002

  • Wehlitz, R.; Lukić, D.; Koncz, C.
  • Review of Scientific Instruments, Vol. 73, Issue 3
  • DOI: 10.1063/1.1425389

Impact of interatomic electronic decay processes on Xe 4d hole decay in the xenon fluorides
journal, November 2003

  • Buth, Christian; Santra, Robin; Cederbaum, Lorenz S.
  • The Journal of Chemical Physics, Vol. 119, Issue 20
  • DOI: 10.1063/1.1620502

Treatment of scalar-relativistic effects on nuclear magnetic shieldings using a spin-free exact-two-component approach
journal, August 2013

  • Cheng, Lan; Gauss, Jürgen; Stanton, John F.
  • The Journal of Chemical Physics, Vol. 139, Issue 5
  • DOI: 10.1063/1.4816130

Single center method: A computational tool for ionization and electronic excitation studies of molecules
journal, January 2011

  • Demekhin, Ph. V.; Ehresmann, A.; Sukhorukov, V. L.
  • The Journal of Chemical Physics, Vol. 134, Issue 2
  • DOI: 10.1063/1.3526026

Near-threshold photoionization of the Xe 3 d spin-orbit doublet: Relativistic, relaxation, and intershell interaction effects
journal, February 2003


A Green’s function and configuration interaction investigation on the doubly ionized states of H 2 O
journal, November 1985

  • Tarantelli, F.; Tarantelli, A.; Sgamellotti, A.
  • The Journal of Chemical Physics, Vol. 83, Issue 9
  • DOI: 10.1063/1.448992

Relativistic Gaussian basis sets for the elements K - Uuo
journal, January 2001

  • Faegri Jr, Knut
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 105, Issue 3
  • DOI: 10.1007/s002140000209

Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers
journal, December 2003

  • Roos, Björn O.; Veryazov, Valera; Widmark, Per-Olof
  • Theoretical Chemistry Accounts, Vol. 111, Issue 2-6
  • DOI: 10.1007/s00214-003-0537-0

Decay pathways after Xe 3d inner shell ionization using a multi-electron coincidence technique
journal, March 2011

  • Suzuki, I. H.; Hikosaka, Y.; Shigemasa, E.
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 44, Issue 7
  • DOI: 10.1088/0953-4075/44/7/075003

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

  • Ågren, Hans
  • The Journal of Chemical Physics, Vol. 75, Issue 3
  • DOI: 10.1063/1.442176

Development and characterization of a multiple-coincidence ion-momentum imaging spectrometer
journal, December 2013

  • Laksman, J.; Céolin, D.; Månsson, E. P.
  • Review of Scientific Instruments, Vol. 84, Issue 12
  • DOI: 10.1063/1.4853435

Vibrationally resolved oxygen K→Π∗ spectra of O2 and CO
journal, June 1999


Direct Hartree-Fock calculation of multiple Xe i+ ion production through inner shell vacancy de-excitations
journal, May 1994

  • Kochur, A. G.; Dudenko, A. I.; Sukhorukov, V. L.
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 27, Issue 9
  • DOI: 10.1088/0953-4075/27/9/011

On the Problem Structure of XeF 4 and XeF 2
journal, January 1963

  • Rundle, R. E.
  • Journal of the American Chemical Society, Vol. 85, Issue 1
  • DOI: 10.1021/ja00884a026

Effect of relativity on the ionization spectra of the xenon fluorides XeFn (n=2, 4, 6)
journal, June 2005

  • Pernpointner, Markus; Cederbaum, Lorenz S.
  • The Journal of Chemical Physics, Vol. 122, Issue 21
  • DOI: 10.1063/1.1914771

Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy
journal, January 1998


Interfacing relativistic and nonrelativistic methods. IV. One- and two-electron scalar approximations
journal, November 2001

  • Dyall, Kenneth G.
  • The Journal of Chemical Physics, Vol. 115, Issue 20
  • DOI: 10.1063/1.1413512

Atypical compounds of gases, which have been called ‘noble’
journal, January 2007

  • Grochala, Wojciech
  • Chemical Society Reviews, Vol. 36, Issue 10
  • DOI: 10.1039/b702109g

Evidence for interatomic Coulombic decay in Xe K -shell-vacancy decay of XeF 2
journal, September 2012


Calculation of properties with the coupled-cluster method
journal, January 1977

  • Monkhorst, Hendrik J.
  • International Journal of Quantum Chemistry, Vol. 12, Issue S11
  • DOI: 10.1002/qua.560120850

Auger electron spectrum and ionization potentials of the HF molecule
journal, May 1975


B-spline algebraic diagrammatic construction: Application to photoionization cross-sections and high-order harmonic generation
journal, October 2014

  • Ruberti, M.; Averbukh, V.; Decleva, P.
  • The Journal of Chemical Physics, Vol. 141, Issue 16
  • DOI: 10.1063/1.4900444

Experimental Demonstration of Femtosecond Two-Color X-Ray Free-Electron Lasers
journal, March 2013


Relativistic all-electron Dirac-Fock-Breit calculations on xenon fluorides (XeFn,n = 1, 2, 4, 6)
journal, April 1997


Spectra of the xenon fluorides XeF 2 and XeF 4 in the far uv region
journal, January 1973

  • Comes, F. J.; Haensel, R.; Nielsen, U.
  • The Journal of Chemical Physics, Vol. 58, Issue 2
  • DOI: 10.1063/1.1679232

Auger cascade satellites following 3d ionization in xenon
journal, October 2003

  • Jonauskas, V.; Partanen, L.; Ku as, S.
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 36, Issue 22
  • DOI: 10.1088/0953-4075/36/22/003

Analytic energy gradients for the equation‐of‐motion coupled‐cluster method: Implementation and application to the HCN/HNC system
journal, March 1994

  • Stanton, John F.; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 100, Issue 6
  • DOI: 10.1063/1.466253

Principles of direct 4-component relativistic SCF: application to caesium auride
journal, August 1997


Jahn-Teller coupling and fragmentation after core-shell excitation in CF 4 investigated by partial-ion-yield spectroscopy
journal, October 2010

  • Guillemin, Renaud; Stolte, Wayne C.; Piancastelli, Maria Novella
  • Physical Review A, Vol. 82, Issue 4
  • DOI: 10.1103/PhysRevA.82.043427

Time-dependent generalized-active-space configuration-interaction approach to photoionization dynamics of atoms and molecules
journal, December 2014


Time-dependent restricted-active-space configuration-interaction method for the photoionization of many-electron atoms
journal, November 2012


Selecting core-hole localization or delocalization in CS2 by photofragmentation dynamics
journal, January 2015

  • Guillemin, R.; Decleva, P.; Stener, M.
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7166

A Far-Ultraviolet Spectroscopic Study of Xenon Difluoride
journal, March 1963

  • Wilson, E. Guy.; Jortner, Joshua.; Rice, Stuart A.
  • Journal of the American Chemical Society, Vol. 85, Issue 6
  • DOI: 10.1021/ja00889a033

Yields of multicharged Xe ions in the M-shell transition region
journal, April 1992

  • Saito, N.; Suzuki, I. H.
  • Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 25, Issue 8
  • DOI: 10.1088/0953-4075/25/8/013