Time-resolved electron spectroscopy for chemical analysis of photodissociation: Photoelectron spectra of Fe(CO)5, Fe(CO)4, and Fe(CO)3

Leitner, T.; Josefsson, I.; Mazza, T.; Miedema, P. S.; Schröder, H.; Beye, M.; Kunnus, K.; Schreck, S.; Düsterer, S.; Föhlisch, A.; Meyer, M.; Odelius, M.; Wernet, Ph.

doi:10.1063/1.5035149

Title: Time-resolved electron spectroscopy for chemical analysis of photodissociation: Photoelectron spectra of Fe(CO)₅, Fe(CO)₄, and Fe(CO)₃

Abstract

The prototypical photoinduced dissociation of Fe(CO)₅ in the gas phase is used to test time-resolved x-ray photoelectron spectroscopy for studying photochemical reactions. Upon one-photon excitation at 266 nm, Fe(CO)₅ successively dissociates to Fe(CO)₄ and Fe(CO)₃ along a pathway where both fragments retain the singlet multiplicity of Fe(CO)₅. The x-ray free-electron laser FLASH is used to probe the reaction intermediates Fe(CO)₄ and Fe(CO)₃ with time-resolved valence and core-level photoelectron spectroscopy, and experimental results are interpreted with ab initio quantum chemical calculations. Changes in the valence photoelectron spectra are shown to reflect changes in the valence-orbital interactions upon Fe–CO dissociation, thereby validating fundamental theoretical concepts in Fe–CO bonding. Chemical shifts of CO 3σ inner-valence and Fe 3p core-level binding energies are shown to correlate with changes in the coordination number of the Fe center. We interpret this with coordination-dependent charge localization and core-hole screening based on calculated changes in electron densities upon core-hole creation in the final ionic states. This extends the established capabilities of steady-state electron spectroscopy for chemical analysis to time-resolved investigations. Lastly, it could also serve as a benchmark for how charge and spin density changes in molecular dissociation and excited-state dynamics are expressed in valence and core-level photoelectronmore » spectroscopy.« less

Authors:

Leitner, T. ^[1];

^[2]; Mazza, T. ^[3];

^[4]; Schröder, H. ^[5];

^[4]; Kunnus, K. ^[6]; Schreck, S. ^[7]; Düsterer, S. ^[8]; Föhlisch, A. ^[5]; Meyer, M. ^[9];

^[2];

^[1]

Helmholtz-Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany)
Stockholm Univ., Stockholm (Sweden)
European XFEL GmbH, Schenefeld (Germany)
Helmholtz-Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany); Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
Helmholtz-Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany); Univ. Potsdam, Potsdam (Germany)
Helmholtz-Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany); Univ. Potsdam, Potsdam (Germany); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Helmholtz-Zentrum Berlin fur Materialien und Energie GmbH, Berlin (Germany); Univ. Potsdam, Potsdam (Germany); Stockholm Univ., Stockholm (Sweden)
Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
European XFEL GmbH, Schenefeld (Germany)

Publication Date:: 2018-07-27

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

Sponsoring Org.:: USDOE

OSTI Identifier:: 1468956

Grant/Contract Number:: AC02-76SF00515; EXC1074; 05K10PK2

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 149; Journal Issue: 4; 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


                    Leitner, T., Josefsson, I., Mazza, T., Miedema, P. S., Schröder, H., Beye, M., Kunnus, K., Schreck, S., Düsterer, S., Föhlisch, A., Meyer, M., Odelius, M., and Wernet, Ph. Time-resolved electron spectroscopy for chemical analysis of photodissociation: Photoelectron spectra of Fe(CO)5, Fe(CO)4, and Fe(CO)3.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5035149.

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                    Leitner, T., Josefsson, I., Mazza, T., Miedema, P. S., Schröder, H., Beye, M., Kunnus, K., Schreck, S., Düsterer, S., Föhlisch, A., Meyer, M., Odelius, M., & Wernet, Ph. Time-resolved electron spectroscopy for chemical analysis of photodissociation: Photoelectron spectra of Fe(CO)5, Fe(CO)4, and Fe(CO)3.  United States.  https://doi.org/10.1063/1.5035149

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                    Leitner, T., Josefsson, I., Mazza, T., Miedema, P. S., Schröder, H., Beye, M., Kunnus, K., Schreck, S., Düsterer, S., Föhlisch, A., Meyer, M., Odelius, M., and Wernet, Ph. Fri .  
"Time-resolved electron spectroscopy for chemical analysis of photodissociation: Photoelectron spectra of Fe(CO)5, Fe(CO)4, and Fe(CO)3".  United States.  https://doi.org/10.1063/1.5035149.  https://www.osti.gov/servlets/purl/1468956.

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@article{osti_1468956,

  title        = {Time-resolved electron spectroscopy for chemical analysis of photodissociation: Photoelectron spectra of Fe(CO)5, Fe(CO)4, and Fe(CO)3},

  author       = {Leitner, T. and Josefsson, I. and Mazza, T. and Miedema, P. S. and Schröder, H. and Beye, M. and Kunnus, K. and Schreck, S. and Düsterer, S. and Föhlisch, A. and Meyer, M. and Odelius, M. and Wernet, Ph.},

  abstractNote = {The prototypical photoinduced dissociation of Fe(CO)5 in the gas phase is used to test time-resolved x-ray photoelectron spectroscopy for studying photochemical reactions. Upon one-photon excitation at 266 nm, Fe(CO)5 successively dissociates to Fe(CO)4 and Fe(CO)3 along a pathway where both fragments retain the singlet multiplicity of Fe(CO)5. The x-ray free-electron laser FLASH is used to probe the reaction intermediates Fe(CO)4 and Fe(CO)3 with time-resolved valence and core-level photoelectron spectroscopy, and experimental results are interpreted with ab initio quantum chemical calculations. Changes in the valence photoelectron spectra are shown to reflect changes in the valence-orbital interactions upon Fe–CO dissociation, thereby validating fundamental theoretical concepts in Fe–CO bonding. Chemical shifts of CO 3σ inner-valence and Fe 3p core-level binding energies are shown to correlate with changes in the coordination number of the Fe center. We interpret this with coordination-dependent charge localization and core-hole screening based on calculated changes in electron densities upon core-hole creation in the final ionic states. This extends the established capabilities of steady-state electron spectroscopy for chemical analysis to time-resolved investigations. Lastly, it could also serve as a benchmark for how charge and spin density changes in molecular dissociation and excited-state dynamics are expressed in valence and core-level photoelectron spectroscopy.},

  doi          = {10.1063/1.5035149},

  journal      = {Journal of Chemical Physics},

  number       = 4,

  volume       = 149,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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Works referenced in this record:

Time-resolved photoelectron spectroscopy of polyatomic molecules using 42-nm vacuum ultraviolet laser based on high harmonics generation
journal, September 2017

Nishitani, Junichi; West, Christopher W.; Higashimura, Chika
Chemical Physics Letters, Vol. 684
DOI: 10.1016/j.cplett.2017.07.025

The soft x-ray free-electron laser FLASH at DESY: beamlines, diagnostics and end-stations
journal, February 2009

Tiedtke, K.; Azima, A.; von Bargen, N.
New Journal of Physics, Vol. 11, Issue 2
DOI: 10.1088/1367-2630/11/2/023029

Binding Energies and Chemical Shifts in ESCA
journal, March 1974

Gelius, U.
Physica Scripta, Vol. 9, Issue 3
DOI: 10.1088/0031-8949/9/3/001

An experiment for two-color photoionization using high intensity extreme-UV free electron and near-IR laser pulses
journal, December 2007

Radcliffe, P.; Düsterer, S.; Azima, A.
Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 583, Issue 2-3
DOI: 10.1016/j.nima.2007.09.014

Ultrafast Dynamics of a Nucleobase Analogue Illuminated by a Short Intense X-ray Free Electron Laser Pulse
journal, June 2016

Nagaya, K.; Motomura, K.; Kukk, E.
Physical Review X, Vol. 6, Issue 2
DOI: 10.1103/physrevx.6.021035

Photochemistry of metal carbonyls
journal, August 1974

Wrighton, Mark
Chemical Reviews, Vol. 74, Issue 4
DOI: 10.1021/cr60290a001

Time-Resolved Dynamics in N2O4 Probed Using High Harmonic Generation
journal, November 2008

Li, W.; Zhou, X.; Lock, R.
Science, Vol. 322, Issue 5905
DOI: 10.1126/science.1163077

Theoretical aspects of the photochemistry of organometallics. 3. Potential energy curves for the photodissociation of pentacarbonyliron (Fe(CO)5)
journal, October 1984

Daniel, Chantal; Benard, Marc; Dedieu, Alain
The Journal of Physical Chemistry, Vol. 88, Issue 21
DOI: 10.1021/j150665a004

Ultrafast Electron Diffraction of Transient [Fe(CO)4]: Determination of Molecular Structure and Reaction Pathway
journal, April 2001

Ihee, Hyotcherl; Cao, Jianming; Zewail, Ahmed H.
Angewandte Chemie International Edition, Vol. 40, Issue 8
DOI: 10.1002/1521-3773(20010417)40:8<1532::aid-anie1532>3.0.co;2-e

Performance of the monochromator beamline at FLASH
journal, July 2007

Wellhöfer, M.; Martins, M.; Wurth, W.
Journal of Optics A: Pure and Applied Optics, Vol. 9, Issue 7
DOI: 10.1088/1464-4258/9/7/030

A Chemical View on X-ray Photoelectron Spectroscopy: the ESCA Molecule and Surface-to-Bulk XPS Shifts
journal, December 2017

Delesma, Francisco A.; Van den Bossche, Maxime; Grönbeck, Henrik
ChemPhysChem, Vol. 19, Issue 2
DOI: 10.1002/cphc.201701135

Single-shot characterization of independent femtosecond extreme ultraviolet free electron and infrared laser pulses
journal, March 2007

Radcliffe, P.; Düsterer, S.; Azima, A.
Applied Physics Letters, Vol. 90, Issue 13
DOI: 10.1063/1.2716360

Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators
journal, June 1986

Hess, Bernd A.
Physical Review A, Vol. 33, Issue 6
DOI: 10.1103/physreva.33.3742

Time-resolved x-ray absorption spectroscopy with a water window high-harmonic source
journal, January 2017

Pertot, Yoann; Schmidt, Cédric; Matthews, Mary
Science, Vol. 355, Issue 6322
DOI: 10.1126/science.aah6114

Valence ionized states of iron pentacarbonyl and η5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy
journal, February 2010

Fukuda, Ryoichi; Ehara, Masahiro; Nakatsuji, Hiroshi
The Journal of Chemical Physics, Vol. 132, Issue 8
DOI: 10.1063/1.3319778

The ultrafast photodissociation of Fe(CO)5 in the gas phase
journal, April 1998

Bañares, L.; Baumert, T.; Bergt, M.
The Journal of Chemical Physics, Vol. 108, Issue 14
DOI: 10.1063/1.475991

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

Boll, Rebecca; Erk, Benjamin; Coffee, Ryan
Structural Dynamics, Vol. 3, Issue 4
DOI: 10.1063/1.4944344

Resonant photoemission at the iron M-edge of Fe(CO) ₅
journal, October 2013

Sistrunk, E.; Grilj, J.; McFarland, B. K.
The Journal of Chemical Physics, Vol. 139, Issue 16
DOI: 10.1063/1.4827093

The FLASH pump–probe laser system: Setup, characterization and optical beamlines
journal, April 2011

Redlin, H.; Al-Shemmary, A.; Azima, A.
Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 635, Issue 1
DOI: 10.1016/j.nima.2010.09.159

Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling
journal, August 2015

Grell, Gilbert; Bokarev, Sergey I.; Winter, Bernd
The Journal of Chemical Physics, Vol. 143, Issue 7
DOI: 10.1063/1.4928511

Direct observation of ring-opening dynamics in strong-field ionized selenophene using femtosecond inner-shell absorption spectroscopy
journal, December 2016

Lackner, Florian; Chatterley, Adam S.; Pemmaraju, C. D.
The Journal of Chemical Physics, Vol. 145, Issue 23
DOI: 10.1063/1.4972258

Quantum electrodynamical corrections to the fine structure of helium
journal, January 1974

Douglas, Marvin; Kroll, Norman M.
Annals of Physics, Vol. 82, Issue 1
DOI: 10.1016/0003-4916(74)90333-9

Femtosecond M _2,3 -Edge Spectroscopy of Transition-Metal Oxides: Photoinduced Oxidation State Change in α-Fe ₂ O ₃
journal, October 2013

Vura-Weis, Josh; Jiang, Chang-Ming; Liu, Chong
The Journal of Physical Chemistry Letters, Vol. 4, Issue 21
DOI: 10.1021/jz401997d

The monochromator beamline at FLASH: performance, capabilities and upgrade plans
journal, September 2011

Gerasimova, Natalia; Dziarzhytski, Siarhei; Feldhaus, Josef
Journal of Modern Optics, Vol. 58, Issue 16
DOI: 10.1080/09500340.2011.588344

Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set
December 2003

Roos, Björn O.; Lindh, Roland; Malmqvist, Per-Åke
DOI: 10.1021/jp031064+

Core-level binding-energy shifts for the metallic elements
journal, May 1980

Johansson, Börje; Mårtensson, Nils
Physical Review B, Vol. 21, Issue 10
DOI: 10.1103/physrevb.21.4427

Core holes in chemisorbed atoms
journal, September 1977

Lang, N. D.; Williams, A. R.
Physical Review B, Vol. 16, Issue 6
DOI: 10.1103/physrevb.16.2408

Observation of coordinatively unsaturated intermediates following the pulsed UV photolysis of iron pentacarbonyl (Fe(CO)5)
journal, May 1983

Ouderkirk, A. J.; Wermer, Paul; Schultz, N. L.
Journal of the American Chemical Society, Vol. 105, Issue 10
DOI: 10.1021/ja00348a076

Femtosecond Multidimensional Imaging of a Molecular Dissociation
journal, January 2006

Gessner, O.
Science, Vol. 311, Issue 5758
DOI: 10.1126/science.1120779

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

Erk, B.; Boll, R.; Trippel, S.
Science, Vol. 345, Issue 6194
DOI: 10.1126/science.1253607

Explanation of the satellite structure observed in the photoemission spectra of coordinated CO
journal, May 1981

Freund, H. -J.; Plummer, E. W.
Physical Review B, Vol. 23, Issue 10
DOI: 10.1103/physrevb.23.4859

The Nature of the Bonding in Transition-Metal Compounds
journal, February 2000

Frenking, Gernot; Fröhlich, Nikolaus
Chemical Reviews, Vol. 100, Issue 2
DOI: 10.1021/cr980401l

A comparison of surface electron spectroscopies
journal, July 1985

Plummer, E. W.; Chen, C. T.; Ford, W. K.
Surface Science, Vol. 158, Issue 1-3
DOI: 10.1016/0039-6028(85)90288-2

Time-resolved studies with FELs
journal, October 2015

Rudenko, Artem; Rolles, Daniel
Journal of Electron Spectroscopy and Related Phenomena, Vol. 204
DOI: 10.1016/j.elspec.2015.07.010

Time-resolved high-harmonic spectroscopy of valence electron dynamics
journal, March 2013

Kraus, Peter M.; Wörner, Hans Jakob
Chemical Physics, Vol. 414
DOI: 10.1016/j.chemphys.2012.01.013

High resolution x‐ray photoelectron spectroscopy study of Cr(CO) ₆ in the gas phase
journal, June 1992

Nilsson, A.; Mårtensson, N.; Svensson, S.
The Journal of Chemical Physics, Vol. 96, Issue 12
DOI: 10.1063/1.462284

Modelling spin-forbidden reactions: recombination of carbon monoxide with iron tetracarbonyl
journal, January 2003

Harvey, Jeremy N.; Aschi, Massimiliano
Faraday Discussions, Vol. 124
DOI: 10.1039/b211871h

Mapping the Dissociative Ionization Dynamics of Molecular Nitrogen with Attosecond Time Resolution
journal, December 2015

Trabattoni, A.; Klinker, M.; González-Vázquez, J.
Physical Review X, Vol. 5, Issue 4
DOI: 10.1103/physrevx.5.041053

Structure and reactions of matrix-isolated tetracarbonyliron(0)
journal, January 1974

Poliakoff, Martyn; Turner, James J.
Journal of the Chemical Society, Dalton Transactions, Issue 20
DOI: 10.1039/dt9740002276

Real-Time Observation of Surface Bond Breaking with an X-ray Laser
journal, March 2013

Dell'Angela, M.; Anniyev, T.; Beye, M.
Science, Vol. 339, Issue 6125
DOI: 10.1126/science.1231711

Photoelectron spectra of transition-metal carbonyl complexes: comparison with the spectra of adsorbed CO
journal, August 1978

Plummer, E. W.; Salaneck, W. R.; Miller, J. S.
Physical Review B, Vol. 18, Issue 4
DOI: 10.1103/physrevb.18.1673

Monochromator beamline for FLASH
journal, November 2006

Martins, M.; Wellhöfer, M.; Hoeft, J. T.
Review of Scientific Instruments, Vol. 77, Issue 11
DOI: 10.1063/1.2364148

Femtosecond Dynamics of Fe(CO) ₅ Photodissociation at 267 nm Studied by Transient Ionization
journal, March 2000

Trushin, S. A.; Fuss, W.; Kompa, K. L.
The Journal of Physical Chemistry A, Vol. 104, Issue 10
DOI: 10.1021/jp992474u

The Structure of [Fe(CO)4]—An Important New Chapter in a Long-Running Story
journal, August 2001

Poliakoff, Martyn; Turner, James J.
Angewandte Chemie International Edition, Vol. 40, Issue 15
DOI: 10.1002/1521-3773(20010803)40:15<2809::aid-anie2809>3.0.co;2-u

The Jahn–Teller effect in the photoelectron spectrum of iron pentacarbonyl
journal, September 1981

Hubbard, John L.; Lichtenberger, Dennis L.
The Journal of Chemical Physics, Vol. 75, Issue 6
DOI: 10.1063/1.442407

Picosecond X-ray absorption measurements of the ligand substitution dynamics of Fe(CO)5 in ethanol
journal, January 2011

Ahr, Brian; Chollet, Matthieu; Adams, Bernhard
Physical Chemistry Chemical Physics, Vol. 13, Issue 13
DOI: 10.1039/c0cp01856b

New Relativistic ANO Basis Sets for Transition Metal Atoms
journal, July 2005

Roos, Björn O.; Lindh, Roland; Malmqvist, Per-Åke
The Journal of Physical Chemistry A, Vol. 109, Issue 29
DOI: 10.1021/jp0581126

Hole-lifetime width: a comparison between theory and experiment
journal, January 2003

Ohno, Masahide; van Riessen, Grant A.
Journal of Electron Spectroscopy and Related Phenomena, Vol. 128, Issue 1
DOI: 10.1016/s0368-2048(02)00210-4

An ab initio study of Fe(CO) _n , n =1,5, and Cr(CO) ₆
journal, February 1991

Barnes, Leslie A.; Rosi, Marzio; Bauschlicher, Charles W.
The Journal of Chemical Physics, Vol. 94, Issue 3
DOI: 10.1063/1.459924

Imaging Molecular Motion: Femtosecond X-Ray Scattering of an Electrocyclic Chemical Reaction
journal, June 2015

Minitti, M. P.; Budarz, J. M.; Kirrander, A.
Physical Review Letters, Vol. 114, Issue 25
DOI: 10.1103/physrevlett.114.255501

Gas detectors for x-ray lasers
journal, May 2008

Tiedtke, K.; Feldhaus, J.; Hahn, U.
Journal of Applied Physics, Vol. 103, Issue 9
DOI: 10.1063/1.2913328

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal, May 1980

Roos, Björn O.; Taylor, Peter R.; Sigbahn, Per E. M.
Chemical Physics, Vol. 48, Issue 2
DOI: 10.1016/0301-0104(80)80045-0

Operation of a free-electron laser from the extreme ultraviolet to the water window
journal, June 2007

Ackermann, W.; Asova, G.; Ayvazyan, V.
Nature Photonics, Vol. 1, Issue 6
DOI: 10.1038/nphoton.2007.76

Development of experimental techniques for the characterization of ultrashort photon pulses of extreme ultraviolet free-electron lasers
journal, December 2014

Düsterer, S.; Rehders, M.; Al-Shemmary, A.
Physical Review Special Topics - Accelerators and Beams, Vol. 17, Issue 12
DOI: 10.1103/physrevstab.17.120702

The restricted active space (RAS) state interaction approach with spin–orbit coupling
journal, May 2002

Malmqvist, Per Åke; Roos, Björn O.; Schimmelpfennig, Bernd
Chemical Physics Letters, Vol. 357, Issue 3-4
DOI: 10.1016/s0009-2614(02)00498-0

Femtosecond Time-Resolved Photoelectron Spectroscopy
journal, April 2004

Stolow, Albert; Bragg, Arthur E.; Neumark, Daniel M.
Chemical Reviews, Vol. 104, Issue 4
DOI: 10.1021/cr020683w

On the origin of core-level binding energy shifts
journal, December 1995

Måtensson, Nils; Nilsson, Anders
Journal of Electron Spectroscopy and Related Phenomena, Vol. 75
DOI: 10.1016/0368-2048(95)02532-4

Single-Molecule X-Ray Interferometry: Controlling Coupled Electron-Nuclear Quantum Dynamics and Imaging Molecular Potentials by Ultrahigh-Resolution Resonant Photoemission and Ab Initio Calculations
journal, March 2013

Kimberg, V.; Lindblad, A.; Söderström, J.
Physical Review X, Vol. 3, Issue 1
DOI: 10.1103/physrevx.3.011017

Femtosecond photodissociation dynamics of Fe(CO)5 in the gas phase
journal, March 1997

Bañares, L.; Baumert, T.; Bergt, M.
Chemical Physics Letters, Vol. 267, Issue 1-2
DOI: 10.1016/s0009-2614(97)00067-5

Ultrafast X-ray Auger probing of photoexcited molecular dynamics
journal, June 2014

McFarland, B. K.; Farrell, J. P.; Miyabe, S.
Nature Communications, Vol. 5, Issue 1
DOI: 10.1038/ncomms5235

Free-Electron Lasers: New Avenues in Molecular Physics and Photochemistry
journal, May 2012

Ullrich, Joachim; Rudenko, Artem; Moshammer, Robert
Annual Review of Physical Chemistry, Vol. 63, Issue 1
DOI: 10.1146/annurev-physchem-032511-143720

Direct Imaging of Transient Fano Resonances in $N_{2}$ Using Time-, Energy-, and Angular-Resolved Photoelectron Spectroscopy
journal, April 2016

Eckstein, Martin; Yang, Chung-Hsin; Frassetto, Fabio
Physical Review Letters, Vol. 116, Issue 16
DOI: 10.1103/physrevlett.116.163003

Monitoring Ultrafast Chemical Dynamics by Time-Domain X-ray Photo- and Auger-Electron Spectroscopy
journal, December 2015

Gessner, Oliver; Gühr, Markus
Accounts of Chemical Research, Vol. 49, Issue 1
DOI: 10.1021/acs.accounts.5b00361

The multi-state CASPT2 method
journal, May 1998

Finley, James; Malmqvist, Per-Åke; Roos, Björn O.
Chemical Physics Letters, Vol. 288, Issue 2-4
DOI: 10.1016/s0009-2614(98)00252-8

Electron Dynamics in the Core-Excited ${CS}_{2}$ Molecule Revealed through Resonant Inelastic X-Ray Scattering Spectroscopy
journal, August 2015

Marchenko, T.; Carniato, S.; Journel, L.
Physical Review X, Vol. 5, Issue 3
DOI: 10.1103/physrevx.5.031021

Enlightening organometallic chemistry: the photochemistry of Fe(CO)5 and the reaction chemistry of unsaturated iron carbonyl fragments
journal, July 1999

Leadbeater, Nicholas
Coordination Chemistry Reviews, Vol. 188, Issue 1
DOI: 10.1016/s0010-8545(98)00217-3

Transient photoelectron spectroscopy of the dissociative Br2(Πu1) state
journal, November 2007

Strasser, Daniel; Goulay, Fabien; Leone, Stephen R.
The Journal of Chemical Physics, Vol. 127, Issue 18
DOI: 10.1063/1.2803923

Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction
journal, April 2017

Attar, Andrew R.; Bhattacherjee, Aditi; Pemmaraju, C. D.
Science, Vol. 356, Issue 6333
DOI: 10.1126/science.aaj2198

Real-Time Evolution of the Valence Electronic Structure in a Dissociating Molecule
journal, June 2009

Wernet, Ph.; Odelius, M.; Godehusen, K.
Physical Review Letters, Vol. 103, Issue 1
DOI: 10.1103/physrevlett.103.013001

On the photofragmentation of Fe(CO) ₅ . II. Molecular orbital studies of Fe(CO) _n , 1≥ n ≥5
journal, January 1984

Guenzburger, Diana; Baggio‐Saitovitch, Elisa; De Paoli, Marco A.
The Journal of Chemical Physics, Vol. 80, Issue 2
DOI: 10.1063/1.446780

X-ray emission spectroscopy and density functional study of CO/Fe(100)
journal, January 2012

Gladh, J.; Öberg, H.; Li, Jibiao
The Journal of Chemical Physics, Vol. 136, Issue 3
DOI: 10.1063/1.3675834

The restricted active space self-consistent-field method, implemented with a split graph unitary group approach
journal, July 1990

Malmqvist, Per Aake.; Rendell, Alistair.; Roos, Bjoern O.
The Journal of Physical Chemistry, Vol. 94, Issue 14
DOI: 10.1021/j100377a011

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table : Molcas 8
journal, November 2015

Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K.
Journal of Computational Chemistry, Vol. 37, Issue 5
DOI: 10.1002/jcc.24221

Communication: Direct evidence for sequential dissociation of gas-phase Fe(CO)5 via a singlet pathway upon excitation at 266 nm
journal, June 2017

Wernet, Ph.; Leitner, T.; Josefsson, I.
The Journal of Chemical Physics, Vol. 146, Issue 21
DOI: 10.1063/1.4984774

Orbital-specific mapping of the ligand exchange dynamics of Fe(CO)5 in solution
journal, April 2015

Wernet, Ph.; Kunnus, K.; Josefsson, I.
Nature, Vol. 520, Issue 7545
DOI: 10.1038/nature14296

Identification of the dominant photochemical pathways and mechanistic insights to the ultrafast ligand exchange of Fe(CO)5 to Fe(CO)4EtOH
journal, February 2016

Kunnus, K.; Josefsson, I.; Rajkovic, I.
Structural Dynamics, Vol. 3, Issue 4
DOI: 10.1063/1.4941602

Ultraviolet photochemical reaction of [Fe(III)(C2O4)3]3− in aqueous solutions studied by femtosecond time-resolved X-ray absorption spectroscopy using an X-ray free electron laser
journal, April 2015

Ogi, Y.; Obara, Y.; Katayama, T.
Structural Dynamics, Vol. 2, Issue 3
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Deutsches Elektronen-Synchrotron, DESY, Hamburg
DOI: 10.3204/pubdb-2016-04896

Direct observation of charge separation in an organic light harvesting system by femtosecond time-resolved XPS
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Roth, Friedrich; Borgwardt, Mario; Wenthaus, Lukas
Deutsches Elektronen-Synchrotron, DESY, Hamburg
DOI: 10.3204/pubdb-2021-00696

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text, January 2013

Kraus, Peter M.; Wörner, Hans Jakob
ETH Zurich
DOI: 10.3929/ethz-a-010779911

Communication: Direct evidence for sequential dissociation of gas-phase Fe(CO)$_5$ via a singlet pathway upon excitation at 266 nm
text, January 2017

Wernet, Philippe; Leitner, T.; Josefsson, I.
Deutsches Elektronen-Synchrotron, DESY, Hamburg
DOI: 10.3204/pubdb-2017-04558

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journal, June 2004

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ChemInform, Vol. 35, Issue 24
DOI: 10.1002/chin.200424292

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Pertot, Yoann; Schmidt, Cedric; Matthews, Mary
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Gerasimova, Natalia; Dziarzhytski, Siarhei; Feldhaus, Josef
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text, January 2015

Grell, Gilbert; Bokarev, Sergey I.; Winter, Bernd
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Works referencing / citing this record:

The effect of coordination of alkanes, Xe and CO ₂ (η ¹ -OCO) on changes in spin state and reactivity in organometallic chemistry: a combined experimental and theoretical study of the photochemistry of CpMn(CO) ₃
journal, January 2019

Wu, Xue; Liu, Zhen; Murphy, Thomas S.
Faraday Discussions, Vol. 220
DOI: 10.1039/c9fd00067d

Chemical interactions and dynamics with femtosecond X-ray spectroscopy and the role of X-ray free-electron lasers
journal, April 2019

Wernet, Philippe
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2145
DOI: 10.1098/rsta.2017.0464

Chemical interactions and dynamics with femtosecond X-ray spectroscopy and the role of X-ray free-electron lasers
text, January 2019

Wernet, Philippe
Deutsches Elektronen-Synchrotron, DESY, Hamburg
DOI: 10.3204/pubdb-2019-02735

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Title: Time-resolved electron spectroscopy for chemical analysis of photodissociation: Photoelectron spectra of Fe(CO)5, Fe(CO)4, and Fe(CO)3

Abstract

Citation Formats

Time-resolved photoelectron spectroscopy of polyatomic molecules using 42-nm vacuum ultraviolet laser based on high harmonics generation journal, September 2017

The soft x-ray free-electron laser FLASH at DESY: beamlines, diagnostics and end-stations journal, February 2009

Binding Energies and Chemical Shifts in ESCA journal, March 1974

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Ultrafast Dynamics of a Nucleobase Analogue Illuminated by a Short Intense X-ray Free Electron Laser Pulse journal, June 2016

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Time-Resolved Dynamics in N2O4 Probed Using High Harmonic Generation journal, November 2008

Theoretical aspects of the photochemistry of organometallics. 3. Potential energy curves for the photodissociation of pentacarbonyliron (Fe(CO)5) journal, October 1984

Ultrafast Electron Diffraction of Transient [Fe(CO)4]: Determination of Molecular Structure and Reaction Pathway journal, April 2001

Performance of the monochromator beamline at FLASH journal, July 2007

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Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators journal, June 1986

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Valence ionized states of iron pentacarbonyl and η5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy journal, February 2010

The ultrafast photodissociation of Fe(CO)5 in the gas phase journal, April 1998

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

Resonant photoemission at the iron M-edge of Fe(CO) 5 journal, October 2013

The FLASH pump–probe laser system: Setup, characterization and optical beamlines journal, April 2011

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Direct observation of ring-opening dynamics in strong-field ionized selenophene using femtosecond inner-shell absorption spectroscopy journal, December 2016

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Femtosecond M 2,3 -Edge Spectroscopy of Transition-Metal Oxides: Photoinduced Oxidation State Change in α-Fe 2 O 3 journal, October 2013

The monochromator beamline at FLASH: performance, capabilities and upgrade plans journal, September 2011

Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set December 2003

Core-level binding-energy shifts for the metallic elements journal, May 1980

Core holes in chemisorbed atoms journal, September 1977

Observation of coordinatively unsaturated intermediates following the pulsed UV photolysis of iron pentacarbonyl (Fe(CO)5) journal, May 1983

Femtosecond Multidimensional Imaging of a Molecular Dissociation journal, January 2006

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

Explanation of the satellite structure observed in the photoemission spectra of coordinated CO journal, May 1981

The Nature of the Bonding in Transition-Metal Compounds journal, February 2000

A comparison of surface electron spectroscopies journal, July 1985

Time-resolved studies with FELs journal, October 2015

Time-resolved high-harmonic spectroscopy of valence electron dynamics journal, March 2013

High resolution x‐ray photoelectron spectroscopy study of Cr(CO) 6 in the gas phase journal, June 1992

Modelling spin-forbidden reactions: recombination of carbon monoxide with iron tetracarbonyl journal, January 2003

Mapping the Dissociative Ionization Dynamics of Molecular Nitrogen with Attosecond Time Resolution journal, December 2015

Structure and reactions of matrix-isolated tetracarbonyliron(0) journal, January 1974

Real-Time Observation of Surface Bond Breaking with an X-ray Laser journal, March 2013

Photoelectron spectra of transition-metal carbonyl complexes: comparison with the spectra of adsorbed CO journal, August 1978

Monochromator beamline for FLASH journal, November 2006

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The Structure of [Fe(CO)4]—An Important New Chapter in a Long-Running Story journal, August 2001

The Jahn–Teller effect in the photoelectron spectrum of iron pentacarbonyl journal, September 1981

Picosecond X-ray absorption measurements of the ligand substitution dynamics of Fe(CO)5 in ethanol journal, January 2011

New Relativistic ANO Basis Sets for Transition Metal Atoms journal, July 2005

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A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach journal, May 1980

Operation of a free-electron laser from the extreme ultraviolet to the water window journal, June 2007

Development of experimental techniques for the characterization of ultrashort photon pulses of extreme ultraviolet free-electron lasers journal, December 2014

The restricted active space (RAS) state interaction approach with spin–orbit coupling journal, May 2002

Femtosecond Time-Resolved Photoelectron Spectroscopy journal, April 2004

On the origin of core-level binding energy shifts journal, December 1995

Single-Molecule X-Ray Interferometry: Controlling Coupled Electron-Nuclear Quantum Dynamics and Imaging Molecular Potentials by Ultrahigh-Resolution Resonant Photoemission and Ab Initio Calculations journal, March 2013

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Free-Electron Lasers: New Avenues in Molecular Physics and Photochemistry journal, May 2012

Direct Imaging of Transient Fano Resonances in N 2 Using Time-, Energy-, and Angular-Resolved Photoelectron Spectroscopy journal, April 2016

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On the photofragmentation of Fe(CO) 5 . II. Molecular orbital studies of Fe(CO) n , 1≥ n ≥5 journal, January 1984

X-ray emission spectroscopy and density functional study of CO/Fe(100) journal, January 2012

The restricted active space self-consistent-field method, implemented with a split graph unitary group approach journal, July 1990

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table : Molcas 8 journal, November 2015

Communication: Direct evidence for sequential dissociation of gas-phase Fe(CO)5 via a singlet pathway upon excitation at 266 nm journal, June 2017

Orbital-specific mapping of the ligand exchange dynamics of Fe(CO)5 in solution journal, April 2015

Identification of the dominant photochemical pathways and mechanistic insights to the ultrafast ligand exchange of Fe(CO)5 to Fe(CO)4EtOH journal, February 2016

Ultraviolet photochemical reaction of [Fe(III)(C2O4)3]3− in aqueous solutions studied by femtosecond time-resolved X-ray absorption spectroscopy using an X-ray free electron laser journal, April 2015

Title: Time-resolved electron spectroscopy for chemical analysis of photodissociation: Photoelectron spectra of Fe(CO)₅, Fe(CO)₄, and Fe(CO)₃

Time-resolved photoelectron spectroscopy of polyatomic molecules using 42-nm vacuum ultraviolet laser based on high harmonics generation
journal, September 2017

The soft x-ray free-electron laser FLASH at DESY: beamlines, diagnostics and end-stations
journal, February 2009

Binding Energies and Chemical Shifts in ESCA
journal, March 1974

An experiment for two-color photoionization using high intensity extreme-UV free electron and near-IR laser pulses
journal, December 2007

Ultrafast Dynamics of a Nucleobase Analogue Illuminated by a Short Intense X-ray Free Electron Laser Pulse
journal, June 2016

Photochemistry of metal carbonyls
journal, August 1974

Time-Resolved Dynamics in N2O4 Probed Using High Harmonic Generation
journal, November 2008

Theoretical aspects of the photochemistry of organometallics. 3. Potential energy curves for the photodissociation of pentacarbonyliron (Fe(CO)5)
journal, October 1984

Ultrafast Electron Diffraction of Transient [Fe(CO)4]: Determination of Molecular Structure and Reaction Pathway
journal, April 2001

Performance of the monochromator beamline at FLASH
journal, July 2007

A Chemical View on X-ray Photoelectron Spectroscopy: the ESCA Molecule and Surface-to-Bulk XPS Shifts
journal, December 2017

Single-shot characterization of independent femtosecond extreme ultraviolet free electron and infrared laser pulses
journal, March 2007

Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators
journal, June 1986

Time-resolved x-ray absorption spectroscopy with a water window high-harmonic source
journal, January 2017

Valence ionized states of iron pentacarbonyl and η5-cyclopentadienyl cobalt dicarbonyl studied by symmetry-adapted cluster-configuration interaction calculation and collision-energy resolved Penning ionization electron spectroscopy
journal, February 2010

The ultrafast photodissociation of Fe(CO)5 in the gas phase
journal, April 1998

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

Resonant photoemission at the iron M-edge of Fe(CO) ₅
journal, October 2013

The FLASH pump–probe laser system: Setup, characterization and optical beamlines
journal, April 2011

Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling
journal, August 2015

Direct observation of ring-opening dynamics in strong-field ionized selenophene using femtosecond inner-shell absorption spectroscopy
journal, December 2016

Quantum electrodynamical corrections to the fine structure of helium
journal, January 1974

Femtosecond M _2,3 -Edge Spectroscopy of Transition-Metal Oxides: Photoinduced Oxidation State Change in α-Fe ₂ O ₃
journal, October 2013

The monochromator beamline at FLASH: performance, capabilities and upgrade plans
journal, September 2011

Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set
December 2003

Core-level binding-energy shifts for the metallic elements
journal, May 1980

Core holes in chemisorbed atoms
journal, September 1977

Observation of coordinatively unsaturated intermediates following the pulsed UV photolysis of iron pentacarbonyl (Fe(CO)5)
journal, May 1983

Femtosecond Multidimensional Imaging of a Molecular Dissociation
journal, January 2006

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

Explanation of the satellite structure observed in the photoemission spectra of coordinated CO
journal, May 1981

The Nature of the Bonding in Transition-Metal Compounds
journal, February 2000

A comparison of surface electron spectroscopies
journal, July 1985

Time-resolved studies with FELs
journal, October 2015

Time-resolved high-harmonic spectroscopy of valence electron dynamics
journal, March 2013

High resolution x‐ray photoelectron spectroscopy study of Cr(CO) ₆ in the gas phase
journal, June 1992

Modelling spin-forbidden reactions: recombination of carbon monoxide with iron tetracarbonyl
journal, January 2003

Mapping the Dissociative Ionization Dynamics of Molecular Nitrogen with Attosecond Time Resolution
journal, December 2015

Structure and reactions of matrix-isolated tetracarbonyliron(0)
journal, January 1974

Real-Time Observation of Surface Bond Breaking with an X-ray Laser
journal, March 2013

Photoelectron spectra of transition-metal carbonyl complexes: comparison with the spectra of adsorbed CO
journal, August 1978

Monochromator beamline for FLASH
journal, November 2006

Femtosecond Dynamics of Fe(CO) ₅ Photodissociation at 267 nm Studied by Transient Ionization
journal, March 2000

The Structure of [Fe(CO)4]—An Important New Chapter in a Long-Running Story
journal, August 2001

The Jahn–Teller effect in the photoelectron spectrum of iron pentacarbonyl
journal, September 1981

Picosecond X-ray absorption measurements of the ligand substitution dynamics of Fe(CO)5 in ethanol
journal, January 2011

New Relativistic ANO Basis Sets for Transition Metal Atoms
journal, July 2005

Hole-lifetime width: a comparison between theory and experiment
journal, January 2003

An ab initio study of Fe(CO) _n , n =1,5, and Cr(CO) ₆
journal, February 1991

Imaging Molecular Motion: Femtosecond X-Ray Scattering of an Electrocyclic Chemical Reaction
journal, June 2015

Gas detectors for x-ray lasers
journal, May 2008

A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal, May 1980

Operation of a free-electron laser from the extreme ultraviolet to the water window
journal, June 2007

Development of experimental techniques for the characterization of ultrashort photon pulses of extreme ultraviolet free-electron lasers
journal, December 2014

The restricted active space (RAS) state interaction approach with spin–orbit coupling
journal, May 2002

Femtosecond Time-Resolved Photoelectron Spectroscopy
journal, April 2004

On the origin of core-level binding energy shifts
journal, December 1995

Single-Molecule X-Ray Interferometry: Controlling Coupled Electron-Nuclear Quantum Dynamics and Imaging Molecular Potentials by Ultrahigh-Resolution Resonant Photoemission and Ab Initio Calculations
journal, March 2013

Femtosecond photodissociation dynamics of Fe(CO)5 in the gas phase
journal, March 1997

Ultrafast X-ray Auger probing of photoexcited molecular dynamics
journal, June 2014

Free-Electron Lasers: New Avenues in Molecular Physics and Photochemistry
journal, May 2012

Direct Imaging of Transient Fano Resonances in $N_{2}$ Using Time-, Energy-, and Angular-Resolved Photoelectron Spectroscopy
journal, April 2016

Monitoring Ultrafast Chemical Dynamics by Time-Domain X-ray Photo- and Auger-Electron Spectroscopy
journal, December 2015

The multi-state CASPT2 method
journal, May 1998

Electron Dynamics in the Core-Excited ${CS}_{2}$ Molecule Revealed through Resonant Inelastic X-Ray Scattering Spectroscopy
journal, August 2015

Enlightening organometallic chemistry: the photochemistry of Fe(CO)5 and the reaction chemistry of unsaturated iron carbonyl fragments
journal, July 1999

Transient photoelectron spectroscopy of the dissociative Br2(Πu1) state
journal, November 2007

Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction
journal, April 2017

Real-Time Evolution of the Valence Electronic Structure in a Dissociating Molecule
journal, June 2009

On the photofragmentation of Fe(CO) ₅ . II. Molecular orbital studies of Fe(CO) _n , 1≥ n ≥5
journal, January 1984

X-ray emission spectroscopy and density functional study of CO/Fe(100)
journal, January 2012

The restricted active space self-consistent-field method, implemented with a split graph unitary group approach
journal, July 1990

Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table : Molcas 8
journal, November 2015

Communication: Direct evidence for sequential dissociation of gas-phase Fe(CO)5 via a singlet pathway upon excitation at 266 nm
journal, June 2017

Orbital-specific mapping of the ligand exchange dynamics of Fe(CO)5 in solution
journal, April 2015

Identification of the dominant photochemical pathways and mechanistic insights to the ultrafast ligand exchange of Fe(CO)5 to Fe(CO)4EtOH
journal, February 2016

Ultraviolet photochemical reaction of [Fe(III)(C2O4)3]3− in aqueous solutions studied by femtosecond time-resolved X-ray absorption spectroscopy using an X-ray free electron laser
journal, April 2015

Time-Resolved Photoelectron Spectroscopy of Dissociating 1,2-Butadiene Molecules by High Harmonic Pulses
journal, June 2015

Shedding light on organometallic reactions: the characterization of tetracarbonyliron (Fe(CO)4), a prototypical reaction intermediate
journal, November 1987