Probing ultrafast C–Br bond fission in the UV photochemistry of bromoform with core-to-valence transient absorption spectroscopy

Toulson, Benjamin W.; Borgwardt, Mario; Wang, Han; Lackner, Florian; Chatterley, Adam S.; Pemmaraju, C. D.; Neumark, Daniel M.; Leone, Stephen R.; Prendergast, David; Gessner, Oliver

doi:10.1063/1.5113798

Title: Probing ultrafast C–Br bond fission in the UV photochemistry of bromoform with core-to-valence transient absorption spectroscopy

Journal Article · Fri Oct 11 00:00:00 EDT 2019 · Structural Dynamics

DOI:https://doi.org/10.1063/1.5113798· OSTI ID:1581359

^[1];

^[2];

^[3];

^[4];

^[3];

^[1]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Graz Univ. of Technology (Austria). Inst. of Experimental Physics; Univ. of California, Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Institute for Materials and Energy Science (SIMES)

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division; Alexander von Humboldt foundation; Austrian Science Fund (FWF)

Grant/Contract Number:: AC02-05CH11231; J 3580-N20; AC02-76SF00515

OSTI ID:: 1581359

Alternate ID(s):: OSTI ID: 1570085; OSTI ID: 1634026

Journal Information:: Structural Dynamics, Vol. 6, Issue 5; ISSN 2329-7778

Publisher:: American Crystallographic Association/AIPCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 10 works

Citation information provided by
Web of Science

References (68)

Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) ^† Gilbert, Andrew T. B.; Besley, Nicholas A.; Gill, Peter M. W. The Journal of Physical Chemistry A, Vol. 112, Issue 50 https://doi.org/10.1021/jp801738f	journal	December 2008
Photodissociation dynamics of CH2BrCl studied using resonance enhanced multiphoton ionization (REMPI) with time-of-flight mass spectrometry McGivern, W. Sean; Li, Runjun; Zou, Peng The Journal of Chemical Physics, Vol. 111, Issue 13 https://doi.org/10.1063/1.479874	journal	October 1999
The electronic state‐selective photodissociation of CH₂BrI at 248, 210, and 193 nm Butler, L. J.; Hintsa, E. J.; Shane, S. F. The Journal of Chemical Physics, Vol. 86, Issue 4, p. 2051-2074 https://doi.org/10.1063/1.452155	journal	February 1987
Photoisomerization of Dihalomethanes Maier, Günther; Reisenauer, Hans Peter Angewandte Chemie International Edition in English, Vol. 25, Issue 9 https://doi.org/10.1002/anie.198608191	journal	September 1986
Ultraviolet photodissociation of bromoform at 234 and 267 nm by means of ion velocity imaging Xu, Dadong; Francisco, Joseph S.; Huang, Jianhua The Journal of Chemical Physics, Vol. 117, Issue 6 https://doi.org/10.1063/1.1491877	journal	August 2002
Ab initio investigation of Br-3 d core-excited states in HBr and HBr ⁺ toward XUV probing of photochemical dynamics Kobayashi, Yuki; Zeng, Tao; Neumark, Daniel M. Structural Dynamics, Vol. 6, Issue 1 https://doi.org/10.1063/1.5085011	journal	January 2019
n → σ* Absorption spectra of saturated organic compounds containing bromine and iodine Kimura, Katsumi; Nagakura, Saburo Spectrochimica Acta, Vol. 17, Issue 2 https://doi.org/10.1016/0371-1951(61)80062-3	journal	January 1961
Time-resolved x-ray absorption spectroscopy with a water window high-harmonic source Pertot, Yoann; Schmidt, Cédric; Matthews, Mary Science, Vol. 355, Issue 6322 https://doi.org/10.1126/science.aah6114	journal	January 2017
Characterization of vibrational wave packets by core-level high-harmonic transient absorption spectroscopy Hosler, Erik R.; Leone, Stephen R. Physical Review A, Vol. 88, Issue 2 https://doi.org/10.1103/PhysRevA.88.023420	journal	August 2013
A photodissociation study of CH2BrCl in the A-band using the time-sliced ion velocity imaging method Zhou, Jingang; Lau, Kai-Chung; Hassanein, Elsayed The Journal of Chemical Physics, Vol. 124, Issue 3 https://doi.org/10.1063/1.2158999	journal	January 2006
Photochemical isomerization of dihalomethanes in argon matrixes Maier, Guenther; Reisenauer, Hans Peter; Hu, Jiani Journal of the American Chemical Society, Vol. 112, Issue 13 https://doi.org/10.1021/ja00169a020	journal	June 1990
Tracking dissociation dynamics of strong-field ionized 1,2-dibromoethane with femtosecond XUV transient absorption spectroscopy Chatterley, Adam S.; Lackner, Florian; Neumark, Daniel M. Physical Chemistry Chemical Physics, Vol. 18, Issue 21 https://doi.org/10.1039/C6CP02598F	journal	January 2016
Photodissociation of molecular beams of methylene iodide and iodoform Kawasaki, M.; Lee, S. J.; Bersohn, R. The Journal of Chemical Physics, Vol. 63, Issue 2 https://doi.org/10.1063/1.431361	journal	July 1975
Calculating excited state properties using Kohn-Sham density functional theory Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A. The Journal of Chemical Physics, Vol. 138, Issue 6 https://doi.org/10.1063/1.4789813	journal	February 2013
Femtosecond photodissociation dynamics of chloroiodomethane in the first absorption band Murillo-Sánchez, M. L.; Marggi Poullain, S.; González-Vázquez, J. Chemical Physics Letters, Vol. 683 https://doi.org/10.1016/j.cplett.2017.02.037	journal	September 2017
Formation and relaxation dynamics of iso-CH ₂ Cl–I in cryogenic matrices Preston, Thomas J.; Dutta, Maitreya; Esselman, Brian J. The Journal of Chemical Physics, Vol. 135, Issue 11 https://doi.org/10.1063/1.3633697	journal	September 2011
Ultrafast strong-field dissociative ionization dynamics of CH2Br2 probed by femtosecond soft x-ray transient absorption spectroscopy Loh, Zhi-Heng; Leone, Stephen R. The Journal of Chemical Physics, Vol. 128, Issue 20 https://doi.org/10.1063/1.2925268	journal	May 2008
Photofragmentation dynamics of C ₂ H ₅ I and CF ₃ CH ₂ I at 248 nm Paterson, C.; Godwin, F. G.; Gorry, P. A. Molecular Physics, Vol. 60, Issue 4 https://doi.org/10.1080/00268978700100501	journal	March 1987
Core-to-valence spectroscopic detection of the CH2Br radical and element-specific femtosecond photodissociation dynamics of CH2IBr Attar, Andrew R.; Piticco, Lorena; Leone, Stephen R. The Journal of Chemical Physics, Vol. 141, Issue 16 https://doi.org/10.1063/1.4898375	journal	October 2014
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations Valiev, M.; Bylaska, E. J.; Govind, N. Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489 https://doi.org/10.1016/j.cpc.2010.04.018	journal	September 2010
Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory Zhang, Yu; Biggs, Jason D.; Healion, Daniel The Journal of Chemical Physics, Vol. 137, Issue 19 https://doi.org/10.1063/1.4766356	journal	November 2012
Isomerization as a Key Path to Molecular Products in the Gas-Phase Decomposition of Halons Kalume, Aimable; George, Lisa; Reid, Scott A. The Journal of Physical Chemistry Letters, Vol. 1, Issue 20 https://doi.org/10.1021/jz101250s	journal	October 2010
The very short-lived ozone depleting substance CHBr ₃ (bromoform): revised UV absorption spectrum, atmospheric lifetime and ozone depletion potential Papanastasiou, D. K.; McKeen, S. A.; Burkholder, J. B. Atmospheric Chemistry and Physics, Vol. 14, Issue 6 https://doi.org/10.5194/acp-14-3017-2014	journal	January 2014
The MPI-Mainz UV/VIS Spectral Atlas of Gaseous Molecules of Atmospheric Interest Keller-Rudek, H.; Moortgat, G. K.; Sander, R. Earth System Science Data, Vol. 5, Issue 2 https://doi.org/10.5194/essd-5-365-2013	journal	January 2013
Should bromoform absorb at wavelengths longer than 300 nm? Peterson, Kirk A.; Francisco, Joseph S. The Journal of Chemical Physics, Vol. 117, Issue 13 https://doi.org/10.1063/1.1502639	journal	October 2002
Strong-field induced XUV transmission and multiplet splitting in 4 d ⁻¹ 6 p core-excited Xe studied by femtosecond XUV transient absorption spectroscopy Lin, Ming-Fu; Pfeiffer, Adrian N.; Neumark, Daniel M. The Journal of Chemical Physics, Vol. 137, Issue 24 https://doi.org/10.1063/1.4772199	journal	December 2012
Ozone destruction and photochemical reactions at polar sunrise in the lower Arctic atmosphere Barrie, L. A.; Bottenheim, J. W.; Schnell, R. C. Nature, Vol. 334, Issue 6178 https://doi.org/10.1038/334138a0	journal	July 1988
Femtosecond dynamics of photoinduced molecular detachment from halogenated alkanes. II. Asynchronous concerted eliminationof I₂ from CH₂I₂ Zhang, Qingguo; Marvet, Una; Dantus, Marcos The Journal of Chemical Physics, Vol. 109, Issue 11, p. 4428-4442 https://doi.org/10.1063/1.477046	journal	September 1998
Femtosecond dynamics of photoinduced molecular detachment from halogenated alkanes. I. Transition state dynamics and product channel coherence Marvet, Una; Zhang, Qingguo; Brown, Emily J. The Journal of Chemical Physics, Vol. 109, Issue 11, p. 4415-4427 https://doi.org/10.1063/1.477045	journal	September 1998
Imaging the Dynamics of CH ₂ BrI Photodissociation in the Near Ultraviolet Region Pan, Changen; Zhang, Yi; Lee, Joseph D. The Journal of Physical Chemistry A, Vol. 122, Issue 15 https://doi.org/10.1021/acs.jpca.7b12268	journal	March 2018
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Weigend, Florian; Ahlrichs, Reinhart Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305 https://doi.org/10.1039/b508541a	journal	January 2005
Photodissociation of Bromoform at 248 nm: Single and Multiphoton Processes Zou, Peng; Shu, Jinian; Sears, Trevor J. The Journal of Physical Chemistry A, Vol. 108, Issue 9 https://doi.org/10.1021/jp0310394	journal	March 2004
Femtosecond concerted elimination of halogen molecules from halogenated alkanes Marvet, Una; Brown, Emily J.; Dantus, Marcos Physical Chemistry Chemical Physics, Vol. 2, Issue 4, p. 885-891 https://doi.org/10.1039/a908173i	journal	January 2000
A molecular dynamics method for simulations in the canonical ensemble Nosé, Shūichi Molecular Physics, Vol. 52, Issue 2 https://doi.org/10.1080/00268978400101201	journal	June 1984
Near-UV photodissociation dynamics of CH ₂ I ₂ Toulson, Benjamin W.; Alaniz, Jonathan P.; Grant Hill, J. Physical Chemistry Chemical Physics, Vol. 18, Issue 16 https://doi.org/10.1039/C6CP01063F	journal	January 2016
Global sampling of the photochemical reaction paths of bromoform by ultrafast deep-UV through near-IR transient absorption and ab initio multiconfigurational calculations Pal, S. K.; Mereshchenko, A. S.; Butaeva, E. V. The Journal of Chemical Physics, Vol. 138, Issue 12 https://doi.org/10.1063/1.4789268	journal	March 2013
Dynamics and yields for CHBrCl ₂ photodissociation from 215–265 nm Merrill, Wyatt G.; Crim, F. Fleming; Case, Amanda S. Physical Chemistry Chemical Physics, Vol. 18, Issue 48 https://doi.org/10.1039/C6CP05061A	journal	January 2016
A tabletop femtosecond time-resolved soft x-ray transient absorption spectrometer Loh, Zhi-Heng; Khalil, Munira; Correa, Raoul E. Review of Scientific Instruments, Vol. 79, Issue 7 https://doi.org/10.1063/1.2947737	journal	July 2008
Molecular elimination of Br2 in 248 nm photolysis of bromoform probed by using cavity ring-down absorption spectroscopy Huang, Hong-Yi; Chuang, Wan-Ting; Sharma, Ramesh C. The Journal of Chemical Physics, Vol. 121, Issue 11 https://doi.org/10.1063/1.1777211	journal	September 2004
Stratospheric sink for chlorofluoromethanes: chlorine atom-catalysed destruction of ozone Molina, Mario J.; Rowland, F. S. Nature, Vol. 249, Issue 5460 https://doi.org/10.1038/249810a0	journal	June 1974
Ultraviolet absorption cross-sections of bromoform in the temperature range 295-240K Gillotay, D.; Jenouvrier, A.; Coquart, B. Planetary and Space Science, Vol. 37, Issue 9 https://doi.org/10.1016/0032-0633(89)90084-6	journal	September 1989
UV photodissociation dynamics of CHI ₂ Cl and its role as a photolytic precursor for a chlorinated Criegee intermediate Kapnas, Kara M.; Toulson, Benjamin W.; Foreman, Elizabeth S. Physical Chemistry Chemical Physics, Vol. 19, Issue 46 https://doi.org/10.1039/C7CP06532A	journal	January 2017
Density-Functional Theory for Time-Dependent Systems Runge, Erich; Gross, E. K. U. Physical Review Letters, Vol. 52, Issue 12 https://doi.org/10.1103/PhysRevLett.52.997	journal	March 1984
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Photodissociation dynamics of CH2I2 molecules in the ultraviolet range studied by ion imaging Xu, Haifeng; Guo, Ying; Liu, Shilin The Journal of Chemical Physics, Vol. 117, Issue 12 https://doi.org/10.1063/1.1503316	journal	September 2002
Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction Attar, Andrew R.; Bhattacherjee, Aditi; Pemmaraju, C. D. Science, Vol. 356, Issue 6333 https://doi.org/10.1126/science.aaj2198	journal	April 2017
Photodissociation dynamics of ICH ₂ Cl → CH ₂ Cl + I*/I: photofragment translational spectroscopy at 304 and 277 nm Cheng, Min; Lin, Dan; Hu, Lili Physical Chemistry Chemical Physics, Vol. 18, Issue 4 https://doi.org/10.1039/C5CP06080J	journal	January 2016
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Intensities in Molecular Electronic Spectra X. Calculations on Mixed‐Halogen, Hydrogen Halide, Alkyl Halide, and Hydroxyl Spectra Mulliken, Robert S. The Journal of Chemical Physics, Vol. 8, Issue 5 https://doi.org/10.1063/1.1750671	journal	May 1940
Photodissociation of CH2BrCl at 248 and 193 nm investigated by translational spectroscopy Tzeng, W. B.; Lee, Y. R.; Lin, S. M. Chemical Physics Letters, Vol. 227, Issue 4-5 https://doi.org/10.1016/0009-2614(94)00837-X	journal	September 1994
Ion imaging studies of the photodissociation dynamics of CH2I2 at 248nm Lehman, Julia H.; Li, Hongwei; Lester, Marsha I. Chemical Physics Letters, Vol. 590 https://doi.org/10.1016/j.cplett.2013.10.029	journal	December 2013
Measurements of quantum yields of bromine atoms in the photolysis of bromoform from 266 to 324 nm: BROMOFORM QUANTUM YIELDS Bayes, Kyle D.; Friedl, Randall R.; Sander, Stanley P. Journal of Geophysical Research: Atmospheres, Vol. 108, Issue D3 https://doi.org/10.1029/2002JD002877	journal	February 2003
Electron-Withdrawing Effects in the Photodissociation of CH ₂ ICl To Form CH ₂ Cl Radical, Simultaneously Viewed Through the Carbon K and Chlorine L _2,3 X-ray Edges Yang, Zheyue; Schnorr, Kirsten; Bhattacherjee, Aditi Journal of the American Chemical Society, Vol. 140, Issue 41 https://doi.org/10.1021/jacs.8b08303	journal	September 2018
Roaming-mediated ultrafast isomerization of geminal tri-bromides in the gas and liquid phases Mereshchenko, Andrey S.; Butaeva, Evgeniia V.; Borin, Veniamin A. Nature Chemistry, Vol. 7, Issue 7 https://doi.org/10.1038/nchem.2278	journal	June 2015
Molecular dynamics with electronic transitions Tully, John C. The Journal of Chemical Physics, Vol. 93, Issue 2 https://doi.org/10.1063/1.459170	journal	July 1990
Ultraviolet absorption cross-sections of bromoform in the temperature range 295-240 K Gillotay, D.; Jenouvrier, A.; Coquart, B. Royal Belgian Institute for Space Aeronomy https://doi.org/10.18758/a_348	text	January 1989
A molecular dynamics method for simulations in the canonical ensemble NosÉ, SH[Ubar]ICHI Molecular Physics, Vol. 100, Issue 1 https://doi.org/10.1080/00268970110089108	journal	January 2002
Density-functional theory for time-dependent systems Dhara, Asish K.; Ghosh, Swapan K. Physical Review A, Vol. 35, Issue 1 https://doi.org/10.1103/physreva.35.442	journal	January 1987
The MPI-Mainz UV/VIS Spectral Atlas of Gaseous Molecules of Atmospheric Interest Keller-Rudek, H.; Moortgat, G. K.; Sander, R. Earth System Science Data Discussions, Vol. 6, Issue 2 https://doi.org/10.5194/essdd-6-411-2013	journal	January 2013
Time-resolved X-ray absorption spectroscopy with a water-window high-harmonic source Pertot, Yoann; Schmidt, Cedric; Matthews, Mary 2017 Conference on Lasers and Electro-Optics Europe & European Quantum Electronics Conference (CLEO/Europe-EQEC) https://doi.org/10.1109/cleoe-eqec.2017.8086800	conference	June 2017
Accurate sampling using Langevin dynamics Bussi, Giovanni; Parrinello, Michele arXiv https://doi.org/10.48550/arxiv.0803.4083	text	January 2008
Ultrafast X-ray spectroscopy of conical intersections Neville, Simon P.; Chergui, Majed; Stolow, Albert arXiv https://doi.org/10.48550/arxiv.1805.05733	text	January 2018
Investigations on the E/Z-isomerism of neonicotinoids Schindler, Michael Journal of Computer-Aided Molecular Design, Vol. 35, Issue 4 https://doi.org/10.1007/s10822-020-00326-w	journal	July 2020
When science and politics come together: From depletion to recovery of the stratospheric ozone hole Mohr, Claudia Ambio, Vol. 50, Issue 1 https://doi.org/10.1007/s13280-020-01427-4	journal	November 2020
Dynamics of the A-band ultraviolet photodissociation of methyl iodide and ethyl iodide via velocity-map imaging with ‘universal’ detection Gardiner, Sara H.; Lipciuc, M. Laura; Karsili, Tolga N. V. Physical Chemistry Chemical Physics, Vol. 17, Issue 6 https://doi.org/10.1039/c4cp04654d	journal	January 2015
Photodissociation dynamics of bromoiodomethane from the first and second absorption bands. A combined velocity map and slice imaging study Marggi Poullain, Sonia; Chicharro, David V.; Navarro, Eduardo Physical Chemistry Chemical Physics, Vol. 20, Issue 5 https://doi.org/10.1039/c7cp07077b	journal	January 2018
Discrete structure in the 3 d photoabsorption spectra of neutral, singly ionized and doubly ionized bromine Cummings, Anthony; O’Sullivan, Gerry Physical Review A, Vol. 54, Issue 1 https://doi.org/10.1103/physreva.54.323	journal	July 1996
Ultrafast X-Ray Spectroscopy of Conical Intersections Neville, Simon P.; Chergui, Majed; Stolow, Albert Physical Review Letters, Vol. 120, Issue 24 https://doi.org/10.1103/physrevlett.120.243001	journal	June 2018

Cited By (1)

Photo-/electro-luminescence enhancement of CsPbX ₃ (X = Cl, Br, or I) perovskite quantum dots via thiocyanate surface modification Bao, Zhen; Wang, Weigao; Tsai, Hsin-Yu Journal of Materials Chemistry C, Vol. 8, Issue 3 https://doi.org/10.1039/c9tc05448k	journal	January 2020

Similar Records

Probing C–I bond fission in the UV photochemistry of 2-iodothiophene with core-to-valence transient absorption spectroscopy

Journal Article · Wed Jul 19 00:00:00 EDT 2023 · Journal of Chemical Physics · OSTI ID:1581359

Toulson, Benjamin W.; Hait, Diptarka; Faccialà, Davide; +4 more

Probing Delayed C–I Bond Fission in the UV Photochemistry of 2-Iodothiophene with Core-to-Valence Transient Absorption Spectroscopy

Conference · Mon Nov 16 00:00:00 EST 2020 · OSTI ID:1581359

Toulson, Benjamin W; Borgwardt, Mario; Faccialà, Davide; +3 more

Tracking dissociation dynamics of strong-field ionized 1,2-dibromoethane with femtosecond XUV transient absorption spectroscopy

Journal Article · Wed May 11 00:00:00 EDT 2016 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1581359

Chatterley, Adam S.; Lackner, Florian; Neumark, Daniel M.; +2 more

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS

Title: Probing ultrafast C–Br bond fission in the UV photochemistry of bromoform with core-to-valence transient absorption spectroscopy

Citation Formats

References (68)

Cited By (1)

Similar Records

Related Subjects