Ab initio investigation of Br-3d core-excited states in HBr and HBr+ toward XUV probing of photochemical dynamics

Kobayashi, Yuki; Zeng, Tao; Neumark, Daniel M.; Leone, Stephen R.

doi:10.1063/1.5085011

Title: Ab initio investigation of Br-3d core-excited states in HBr and HBr⁺ toward XUV probing of photochemical dynamics

Journal Article · Wed Jan 30 00:00:00 EST 2019 · Structural Dynamics

DOI:https://doi.org/10.1063/1.5085011· OSTI ID:1581060

^[1];

^[2];

^[3];

^[3]

Univ. of California, Berkeley, CA (United States)
Carleton Univ., Ottawa, ON (Canada)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Ultrafast X-ray/XUV transient absorption spectroscopy is a powerful tool for real-time probing of chemical dynamics. Interpretation of the transient absorption spectra requires knowledge of core-excited potentials, which necessitates assistance from high-level electronic-structure computations. In this study, we investigate Br-3d core-excited electronic structures of hydrogen bromide (HBr) using spin-orbit general multiconfigurational quasidegenerate perturbation theory (SO-GMC-QDPT). Potential energy curves and transition dipole moments are calculated from the Franck-Condon region to the asymptotic limit and used to construct core-to-valence absorption strengths for five electronic states of HBr (¹Σ₀+, ³Π₁, ¹Π₁, ³Π₀+, ³Σ₁) and two electronic states of HBr+ (²Π_3/2, ²Σ_1/2). The results illustrate the capabilities of Br-3d edge probing to capture transitions of the electronic-state symmetry as well as nonadiabatic dissociation processes that evolve across avoided crossings. Furthermore, core-to-valence absorption spectra are simulated from the neutral ¹Σ₀+ state and the ionic ²Π_1/2,3/2 states by numerically solving the time-dependent Schrödinger equation and exhibit excellent agreement with the experimental spectrum. The comprehensive and quantitative picture of the core-excited states obtained in this work allows for transparent analysis of the core-to-valence absorption signals, filling gaps in the theoretical understanding of the Br-3d transient absorption spectra.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); US Army Research Office (ARO); National Science Foundation (NSF); Natural Sciences and Engineering Research Council of Canada (NSERC); National Institutes of Health (NIH); Funai Overseas Scholarship

Grant/Contract Number:: AC02-05CH11231; 186853

OSTI ID:: 1581060

Journal Information:: Structural Dynamics, Vol. 6, Issue 1; ISSN 2329-7778

Publisher:: American Crystallographic Association/AIPCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 9 works

Citation information provided by
Web of Science

References (74)

Vibrational and rotational structure in the He i–excited photoelectron spectrum of the A ${}^{2}Σ_{1 / 2}^{+}$ state of ${HBr}^{+}$ Baltzer, P.; Larsson, M.; Karlsson, L. Physical Review A, Vol. 49, Issue 2 https://doi.org/10.1103/PhysRevA.49.737	journal	February 1994
The importance of ligand-field splitting in the interpretation of the HBr Br3d pre-edge photoabsorption (EELS) spectrum, the Br3d photoelectron spectrum, and the MVV Auger spectrum Liu, Z. F.; Bancroft, G. M.; Tan, K. H. Journal of Electron Spectroscopy and Related Phenomena, Vol. 67, Issue 2 https://doi.org/10.1016/0368-2048(94)80007-3	journal	April 1994
Photodissociation of HBr. 1. Electronic Structure, Photodissociation Dynamics, and Vector Correlation Coefficients ^† Smolin, Andrey G.; Vasyutinskii, Oleg S.; Balint-Kurti, Gabriel G. The Journal of Physical Chemistry A, Vol. 110, Issue 16 https://doi.org/10.1021/jp0562429	journal	April 2006
Ionization and dissociation dynamics of vinyl bromide probed by femtosecond extreme ultraviolet transient absorption spectroscopy Lin, Ming-Fu; Neumark, Daniel M.; Gessner, Oliver The Journal of Chemical Physics, Vol. 140, Issue 6 https://doi.org/10.1063/1.4865128	journal	February 2014
The ultraviolet photodissociation dynamics of hydrogen bromide Regan, Paul M.; Langford, Stephen R.; Orr-Ewing, Andrew J. The Journal of Chemical Physics, Vol. 110, Issue 1 https://doi.org/10.1063/1.478063	journal	January 1999
Attosecond Science: Recent Highlights and Future Trends Gallmann, Lukas; Cirelli, Claudio; Keller, Ursula Annual Review of Physical Chemistry, Vol. 63, Issue 1 https://doi.org/10.1146/annurev-physchem-032511-143702	journal	May 2012
Towards core-excitation spectra in attosecond spectroscopy: A coupled-cluster study of ClF Bazante, Alexandre P.; Perera, Ajith; Bartlett, Rodney J. Chemical Physics Letters, Vol. 683 https://doi.org/10.1016/j.cplett.2017.05.017	journal	September 2017
A new mean-field and ECP-based spin-orbit method. Applications to Pt and PtH Marian, Christel M.; Wahlgren, Ulf Chemical Physics Letters, Vol. 251, Issue 5-6 https://doi.org/10.1016/0009-2614(95)01386-5	journal	March 1996
Photoabsorption study of ligand-field splitting of Br-3d levels in HBr Puttner, R.; Domke, M.; Schulz, K. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 28, Issue 12 https://doi.org/10.1088/0953-4075/28/12/011	journal	June 1995
Polarization-assisted amplitude gating as a route to tunable, high-contrast attosecond pulses Timmers, Henry; Sabbar, Mazyar; Hellwagner, Johannes Optica, Vol. 3, Issue 7 https://doi.org/10.1364/OPTICA.3.000707	journal	January 2016
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
On the photoelectron spectra of HBr and DBr Delwiche, J.; Natalis, P.; Momigny, J. Journal of Electron Spectroscopy and Related Phenomena, Vol. 1, Issue 3 https://doi.org/10.1016/0368-2048(72)85012-6	journal	January 1972
Dissociation Dynamics and Electronic Structures of Highly Excited Ferrocenium Ions Studied by Femtosecond XUV Absorption Spectroscopy Chatterley, Adam S.; Lackner, Florian; Pemmaraju, C. D. The Journal of Physical Chemistry A, Vol. 120, Issue 48 https://doi.org/10.1021/acs.jpca.6b09724	journal	November 2016
Potential Energy Surfaces of Core-Hole and Shake-Up States for Dissociative Ionization Studies Corral, Inés; González-Vázquez, Jesús; Martín, Fernando Journal of Chemical Theory and Computation, Vol. 13, Issue 4 https://doi.org/10.1021/acs.jctc.6b01214	journal	March 2017
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
Revision of the Douglas-Kroll transformation Jansen, Georg; Hess, Bernd A. Physical Review A, Vol. 39, Issue 11 https://doi.org/10.1103/PhysRevA.39.6016	journal	June 1989
Performance of dynamically weighted multiconfiguration self-consistent field and spin-orbit coupling calculations of diatomic molecules of Group 14 elements Zeng, Tao; Fedorov, Dmitri G.; Klobukowski, Mariusz The Journal of Chemical Physics, Vol. 134, Issue 2 https://doi.org/10.1063/1.3529840	journal	January 2011
Attosecond dynamical Franz-Keldysh effect in polycrystalline diamond Lucchini, M.; Sato, S. A.; Ludwig, A. Science, Vol. 353, Issue 6302 https://doi.org/10.1126/science.aag1268	journal	August 2016
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
Generating high-contrast, near single-cycle waveforms with third-order dispersion compensation Timmers, Henry; Kobayashi, Yuki; Chang, Kristina F. Optics Letters, Vol. 42, Issue 4 https://doi.org/10.1364/OL.42.000811	journal	January 2017
Quasi-degenerate perturbation theory withgeneral multiconfiguration self-consistent field reference functions Nakano, Haruyuki; Uchiyama, Ryuma; Hirao, Kimihiko Journal of Computational Chemistry, Vol. 23, Issue 12 https://doi.org/10.1002/jcc.10050	journal	June 2002
State Selective Predissociation Spectroscopy of Hydrogen Bromide Ions (HBr ⁺ ) via the ² Σ ⁺ ← ² Π _i ( i =1/2, 3/2) Transition Penno, Martin; Holzwarth, Andrea; Weitzel, Karl-Michael The Journal of Physical Chemistry A, Vol. 102, Issue 11 https://doi.org/10.1021/jp973238r	journal	March 1998
Selectivity of Electronic Coherence and Attosecond Ionization Delays in Strong-Field Double Ionization Kobayashi, Yuki; Reduzzi, Maurizio; Chang, Kristina F. Physical Review Letters, Vol. 120, Issue 23 https://doi.org/10.1103/PhysRevLett.120.233201	journal	June 2018
Vibrational and ligand-field effects in the high resolution core-level spectroscopy of molecules Sutherland, D. G. J.; Liu, Z. F.; Bancroft, G. M. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 87, Issue 1-4 https://doi.org/10.1016/0168-583X(94)95257-4	journal	April 1994
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
Communication: XUV transient absorption spectroscopy of iodomethane and iodobenzene photodissociation Drescher, L.; Galbraith, M. C. E.; Reitsma, G. The Journal of Chemical Physics, Vol. 145, Issue 1 https://doi.org/10.1063/1.4955212	journal	July 2016
Excitation-wavelength-dependent small polaron trapping of photoexcited carriers in α-Fe2O3 Carneiro, Lucas M.; Cushing, Scott K.; Liu, Chong Nature Materials, Vol. 16, Issue 8 https://doi.org/10.1038/nmat4936	journal	July 2017
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
High-resolution photoabsorption and photoelectron spectra of bromine-containing molecules at the Br 3d edge: the importance of ligand field splitting Johnson, J.; Cutler, J. N.; Bancroft, G. M. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 30, Issue 21 https://doi.org/10.1088/0953-4075/30/21/024	journal	November 1997
Assignment of fine structure in the HBr absorption spectrum at the Br $3 d \to$ Rydberg resonances using the Auger resonant Raman effect Hu, Y. F.; Bancroft, G. M.; Karvonen, J. Physical Review A, Vol. 56, Issue 5 https://doi.org/10.1103/PhysRevA.56.R3342	journal	November 1997
Quantum Nuclear Dynamics Pumped and Probed by Ultrafast Polarization Controlled Steering of a Coherent Electronic State in LiH Nikodem, Astrid; Levine, R. D.; Remacle, F. The Journal of Physical Chemistry A, Vol. 120, Issue 19 https://doi.org/10.1021/acs.jpca.6b00140	journal	March 2016
Direct and simultaneous observation of ultrafast electron and hole dynamics in germanium Zürch, Michael; Chang, Hung-Tzu; Borja, Lauren J. Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15734	journal	June 2017
Model core potentials for studies of scalar-relativistic effects and spin-orbit coupling at Douglas–Kroll level. I. Theory and applications to Pb and Bi Zeng, Tao; Fedorov, Dmitri G.; Klobukowski, Mariusz The Journal of Chemical Physics, Vol. 131, Issue 12 https://doi.org/10.1063/1.3211955	journal	September 2009
Valence and core electron energies in alkyl cadmium compounds from a b i n i t i o calculations and photoelectron spectra: Electric field gradients in gas phase Cd compounds Bancroft, G. Michael; Creber, David K.; Basch, Harold The Journal of Chemical Physics, Vol. 67, Issue 11 https://doi.org/10.1063/1.434670	journal	December 1977
Elucidating the origins of multimode vibrational coherences of polyatomic molecules induced by intense laser fields Wei, Zhengrong; Li, Jialin; Wang, Lin Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-00848-2	journal	September 2017
Multireference study of spin-orbit coupling in the hydrides of the 6p-block elements using the model core potential method Fedorov, Dmitri G.; Klobukowski, Mariusz The Journal of Chemical Physics, Vol. 132, Issue 7 https://doi.org/10.1063/1.3297887	journal	February 2010
A study of the relative importance of one and two-electron contributions to spin–orbit coupling Fedorov, Dmitri G.; Gordon, Mark S. The Journal of Chemical Physics, Vol. 112, Issue 13 https://doi.org/10.1063/1.481136	journal	April 2000
Ligand‐field splittings and core‐level linewidths in I 4 d photoelectron spectra of iodine molecules Cutler, J. N.; Bancroft, G. M.; Tan, K. H. The Journal of Chemical Physics, Vol. 97, Issue 11 https://doi.org/10.1063/1.463468	journal	December 1992
Attosecond science in atomic, molecular, and condensed matter physics Leone, Stephen R.; Neumark, Daniel M. Faraday Discussions, Vol. 194 https://doi.org/10.1039/C6FD00174B	journal	January 2016
Ligand-Field Splittings on Core Levels of Main Group Compounds and Metal Surfaces from Photoelectron Spectra Bancroft, G. M.; Tse, J. S. Comments on Inorganic Chemistry, Vol. 5, Issue 2 https://doi.org/10.1080/02603598608072277	journal	February 1986
The ultrafast X-ray spectroscopic revolution in chemical dynamics Kraus, Peter M.; Zürch, Michael; Cushing, Scott K. Nature Reviews Chemistry, Vol. 2, Issue 6 https://doi.org/10.1038/s41570-018-0008-8	journal	May 2018
General atomic and molecular electronic structure system Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A. Journal of Computational Chemistry, Vol. 14, Issue 11, p. 1347-1363 https://doi.org/10.1002/jcc.540141112	journal	November 1993
Relaxation of the nd → ( n + 1) p Resonances in Atomic Bromine and lodine Nahon, L.; Morin, P.; Farnoux, F. Combet Physica Scripta, Vol. T41 https://doi.org/10.1088/0031-8949/1992/T41/017	journal	January 1992
Attosecond optics and technology: progress to date and future prospects [Invited] Chang, Zenghu; Corkum, Paul B.; Leone, Stephen R. Journal of the Optical Society of America B, Vol. 33, Issue 6 https://doi.org/10.1364/JOSAB.33.001081	journal	January 2016
Real-time observation of valence electron motion Goulielmakis, Eleftherios; Loh, Zhi-Heng; Wirth, Adrian Nature, Vol. 466, Issue 7307 https://doi.org/10.1038/nature09212	journal	August 2010
Model core potentials of p-block elements generated considering the Douglas–Kroll relativistic effects, suitable for accurate spin-orbit coupling calculations Zeng, Tao; Fedorov, Dmitri G.; Klobukowski, Mariusz The Journal of Chemical Physics, Vol. 133, Issue 11 https://doi.org/10.1063/1.3478530	journal	September 2010
The ² ⁺ - ² _i Band System of HBr ⁺ Barrow, R. F.; Caunt, A. D. Proceedings of the Physical Society. Section A, Vol. 66, Issue 7 https://doi.org/10.1088/0370-1298/66/7/306	journal	July 1953
Efficient implementation of relativistic and non-relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions Ebisuzaki, Ryo; Watanabe, Yoshihiro; Nakano, Haruyuki Chemical Physics Letters, Vol. 442, Issue 1-3 https://doi.org/10.1016/j.cplett.2007.05.066	journal	July 2007
Intruder state avoidance multireference Møller-Plesset perturbation theory: Multireference Møller-Plesset Perturbation Theory Witek, Henryk A.; Choe, Yoong-Kee; Finley, James P. Journal of Computational Chemistry, Vol. 23, Issue 10 https://doi.org/10.1002/jcc.10098	journal	May 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
Attosecond physics Krausz, Ferenc; Ivanov, Misha Reviews of Modern Physics, Vol. 81, Issue 1 https://doi.org/10.1103/RevModPhys.81.163	journal	February 2009
Relativistic quasidegenerate perturbation theory with four-component general multiconfiguration reference functions Miyajima, Makoto; Watanabe, Yoshihiro; Nakano, Haruyuki The Journal of Chemical Physics, Vol. 124, Issue 4 https://doi.org/10.1063/1.2161182	journal	January 2006
Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations Neese, Frank The Journal of Chemical Physics, Vol. 122, Issue 3 https://doi.org/10.1063/1.1829047	journal	January 2005
A novel discrete variable representation for quantum mechanical reactive scattering via the S ‐matrix Kohn method Colbert, Daniel T.; Miller, William H. The Journal of Chemical Physics, Vol. 96, Issue 3 https://doi.org/10.1063/1.462100	journal	February 1992
A diabatization protocol that includes spin-orbit coupling Zeng, Tao The Journal of Chemical Physics, Vol. 146, Issue 14 https://doi.org/10.1063/1.4979902	journal	April 2017
Identifying and removing intruder states in multireference Mo/ller–Plesset perturbation theory Choe, Yoong-Kee; Witek, Henryk A.; Finley, James P. The Journal of Chemical Physics, Vol. 114, Issue 9 https://doi.org/10.1063/1.1345510	journal	March 2001
Plasma perspective on strong field multiphoton ionization Corkum, P. B. Physical Review Letters, Vol. 71, Issue 13 https://doi.org/10.1103/PhysRevLett.71.1994	journal	September 1993
Predissociation of the ions HBr ⁺ and DBr ⁺ Banichevich, A.; Klotz, R.; Peyerimhoff, S. D. Molecular Physics, Vol. 75, Issue 1 https://doi.org/10.1080/00268979200100131	journal	January 1992
The Theory of Atomic Structure and Spectra Cowan, Robert D. Los Alamos Series in Basic and Applied Sciences, Vol. 3 https://doi.org/10.1525/9780520906150	book	December 1981
Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions Berning, Andreas; Schweizer, Marcus; Werner, Hans-Joachim Molecular Physics, Vol. 98, Issue 21 https://doi.org/10.1080/00268970009483386	journal	November 2000
Solution of the Redfield equation for the dissipative quantum dynamics of multilevel systems Pollard, W. Thomas; Friesner, Richard A. The Journal of Chemical Physics, Vol. 100, Issue 7 https://doi.org/10.1063/1.467222	journal	April 1994
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators Hess, Bernd A. Physical Review A, Vol. 33, Issue 6 https://doi.org/10.1103/PhysRevA.33.3742	journal	June 1986
Zero-kinetic-energy electron spectroscopy of the predissociating $A^{2}$ $Σ^{+}$ state of ${HBr}^{+}$ Mank, A.; Nguyen, T.; Martin, J. D. D. Physical Review A, Vol. 51, Issue 1 https://doi.org/10.1103/PhysRevA.51.R1	journal	January 1995
Simulation of X-ray transient absorption for following vibrations in coherently ionized F2 molecules Dutoi, Anthony D.; Leone, Stephen R. Chemical Physics, Vol. 482 https://doi.org/10.1016/j.chemphys.2016.10.006	journal	January 2017
Adiabatic States Derived from a Spin-Coupled Diabatic Transformation: Semiclassical Trajectory Study of Photodissociation of HBr and the Construction of Potential Curves for LiBr ⁺ Valero, Rosendo; Truhlar, Donald G.; Jasper, Ahren W. The Journal of Physical Chemistry A, Vol. 112, Issue 25 https://doi.org/10.1021/jp800738b	journal	June 2008
Attosecond band-gap dynamics in silicon Schultze, M.; Ramasesha, K.; Pemmaraju, C. D. Science, Vol. 346, Issue 6215 https://doi.org/10.1126/science.1260311	journal	December 2014
Threshold photoelectron spectroscopy of HBr and DBr Yencha, A. J.; Cormack, A. J.; Donovan, R. J. Chemical Physics, Vol. 238, Issue 1 https://doi.org/10.1016/S0301-0104(98)00280-8	journal	November 1998
Correlation-driven charge migration following double ionization and attosecond transient absorption spectroscopy Hollstein, Maximilian; Santra, Robin; Pfannkuche, Daniela Deutsches Elektronen-Synchrotron, DESY, Hamburg https://doi.org/10.3204/pubdb-2017-03898	text	January 2017
Attosecond dynamical Franz-Keldysh effect in polycrystalline diamond Kasmi, L.; Ludwig, A.; Sato, S. A. American Association for the Advancement of Science https://doi.org/10.7892/boris.96973	text	January 2016
Attosecond physics Kienberger, Reinhard; Krausz, Ferenc ICALEO® 2007: 26th International Congress on Laser Materials Processing, Laser Microprocessing and Nanomanufacturing, International Congress on Applications of Lasers & Electro-Optics https://doi.org/10.2351/1.5061046	conference	January 2007
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
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
Pumping and probing vibrational modulated coupled electronic coherence in HCN using short UV fs laser pulses: a 2D quantum nuclear dynamical study van den Wildenberg, S.; Mignolet, B.; Levine, R. D. Physical Chemistry Chemical Physics, Vol. 19, Issue 30 https://doi.org/10.1039/c7cp02048a	journal	January 2017
Atomic Autoionization Following Very Fast Dissociation of Core-Excited HBr Morin, P.; Nenner, I. Physical Review Letters, Vol. 56, Issue 18 https://doi.org/10.1103/physrevlett.56.1913	journal	May 1986

Cited By (4)

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 Structural Dynamics, Vol. 6, Issue 5 https://doi.org/10.1063/1.5113798	journal	September 2019
NaI revisited: Theoretical investigation of predissociation via ultrafast XUV transient absorption spectroscopy Kobayashi, Yuki; Zeng, Tao; Neumark, Daniel M. The Journal of Chemical Physics, Vol. 151, Issue 20 https://doi.org/10.1063/1.5128105	journal	November 2019
Ultrafast dissociative ionization and large-amplitude vibrational wave packet dynamics of strong-field-ionized di-iodomethane Wei, Zhengrong; Li, Jialin; Zhang, Huimin The Journal of Chemical Physics, Vol. 151, Issue 21 https://doi.org/10.1063/1.5132967	journal	December 2019
Direct mapping of curve-crossing dynamics in IBr by attosecond transient absorption spectroscopy Kobayashi, Yuki; Chang, Kristina F.; Zeng, Tao Science, Vol. 365, Issue 6448 https://doi.org/10.1126/science.aax0076	journal	July 2019

Similar Records

Attosecond XUV probing of vibronic quantum superpositions in Br₂⁺

Journal Article · Fri Nov 13 00:00:00 EST 2020 · Physical Review A · OSTI ID:1581060

Kobayashi, Yuki; Neumark, Daniel M.; Leone, Stephen R.

Core-to-valence spectroscopic detection of the CH{sub 2}Br radical and element-specific femtosecond photodissociation dynamics of CH{sub 2}IBr

Journal Article · Tue Oct 28 00:00:00 EDT 2014 · Journal of Chemical Physics · OSTI ID:1581060

Attar, Andrew R.; Piticco, Lorena; Leone, Stephen R.

Potential energy surfaces for the HBr{sup +} + CO{sub 2} → Br + HOCO{sup +} reaction in the HBr{sup +} {sup 2}Π{sub 3/2} and {sup 2}Π{sub 1/2} spin-orbit states

Journal Article · Sat Mar 14 00:00:00 EDT 2015 · Journal of Chemical Physics · OSTI ID:1581060

Sun, Rui; Paul, Amit K.; Hase, William L.; +5 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: Ab initio investigation of Br-3d core-excited states in HBr and HBr+ toward XUV probing of photochemical dynamics

Citation Formats

References (74)

Cited By (4)

Similar Records

Related Subjects

Title: Ab initio investigation of Br-3d core-excited states in HBr and HBr⁺ toward XUV probing of photochemical dynamics