Quantum contributions to Coulomb-explosion imaging revealed by trajectory-surface-hopping molecular dynamics

Singh, Vaibhav; Cheng, Chuan; Weinacht, Thomas; Matsika, Spiridoula

doi:10.1103/PhysRevA.109.052813

Title: Quantum contributions to Coulomb-explosion imaging revealed by trajectory-surface-hopping molecular dynamics

Journal Article · 09 May 2024 · Physical Review A

DOI: https://doi.org/10.1103/PhysRevA.109.052813 · OSTI ID:2356937

; Cheng, Chuan; Weinacht, Thomas;

Not Available

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-08ER15983; FG02-08ER15984

OSTI ID:: 2356937

Journal Information:: Physical Review A, Journal Name: Physical Review A Journal Issue: 5 Vol. 109; ISSN PLRAAN; ISSN 2469-9926

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (52)

Momentum-resolved above-threshold ionization of deuterated water Cheng, Chuan; Forbes, Ruaridh; Howard, Andrew J. Physical Review A, Vol. 102, Issue 5 https://doi.org/10.1103/PhysRevA.102.052813	journal	November 2020
Multiparticle Cumulant Mapping for Coulomb Explosion Imaging Cheng, Chuan; Frasinski, Leszek J.; Moğol, Gönenç Physical Review Letters, Vol. 130, Issue 9 https://doi.org/10.1103/PhysRevLett.130.093001	journal	March 2023
Measurements of the mean lifetime and kinetic-energy release of metastable CO 2 + Bouhnik, J. P.; Gertner, I.; Rosner, B. Physical Review A, Vol. 63, Issue 3 https://doi.org/10.1103/PhysRevA.63.032509	journal	February 2001
Computed lifetimes of metastable states of CO2+ Šedivcová, T.; Žďánská, P. R.; Špirko, V. The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2198835	journal	June 2006
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach Roos, Björn O.; Taylor, Peter R.; Sigbahn, Per E. M. Chemical Physics, Vol. 48, Issue 2 https://doi.org/10.1016/0301-0104(80)80045-0	journal	May 1980
High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density Lischka, Hans; Shepard, Ron; Pitzer, Russell M. Physical Chemistry Chemical Physics, Vol. 3, Issue 5 https://doi.org/10.1039/b008063m	journal	January 2001
Efficient diffuse function-augmented basis sets for anion calculations. III. The 3-21+G basis set for first-row elements, Li-F Clark, Timothy; Chandrasekhar, Jayaraman; Spitznagel, G�nther W. Journal of Computational Chemistry, Vol. 4, Issue 3 https://doi.org/10.1002/jcc.540040303	journal	October 1983
Laser-Induced Coulomb Explosion Imaging of Aligned Molecules and Molecular Dimers Schouder, Constant A.; Chatterley, Adam S.; Pickering, James D. Annual Review of Physical Chemistry, Vol. 73, Issue 1 https://doi.org/10.1146/annurev-physchem-090419-053627	journal	April 2022
Perspective: Nonadiabatic dynamics theory Tully, John C. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4757762	journal	December 2012
Identification of absolute geometries of cis and trans molecular isomers by Coulomb Explosion Imaging Ablikim, Utuq; Bomme, Cédric; Xiong, Hui Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep38202	journal	December 2016
High-energy few-cycle pulses: post-compression techniques Nagy, Tamas; Simon, Peter; Veisz, Laszlo Advances in Physics: X, Vol. 6, Issue 1 https://doi.org/10.1080/23746149.2020.1845795	journal	November 2020
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis Vosko, S. H.; Wilk, L.; Nusair, M. Canadian Journal of Physics, Vol. 58, Issue 8 https://doi.org/10.1139/p80-159	journal	August 1980
Coulomb-explosion imaging using a pixel-imaging mass-spectrometry camera Slater, Craig S.; Blake, Sophie; Brouard, Mark Physical Review A, Vol. 91, Issue 5 https://doi.org/10.1103/PhysRevA.91.053424	journal	May 2015
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Time-resolved Coulomb explosion imaging: A method to measure structure and dynamics of molecular nuclear wave packets Stapelfeldt, Henrik; Constant, Eric; Sakai, Hirofumi Physical Review A, Vol. 58, Issue 1 https://doi.org/10.1103/PhysRevA.58.426	journal	July 1998
Very slow spontaneous dissociation ofCO2+observed by means of a heavy ion storage ring Andersen, L. H.; Posthumus, J. H.; Vahtras, O. Physical Review Letters, Vol. 71, Issue 12 https://doi.org/10.1103/PhysRevLett.71.1812	journal	September 1993
Direct Determination of Absolute Molecular Stereochemistry in Gas Phase by Coulomb Explosion Imaging Pitzer, M.; Kunitski, M.; Johnson, A. S. Science, Vol. 341, Issue 6150 https://doi.org/10.1126/science.1240362	journal	September 2013
Visualizing hydrogen atoms migrating in acetylene dication by time-resolved three-body and four-body Coulomb explosion imaging Matsuda, Akitaka; Fushitani, Mizuho; Takahashi, Eiji J. Physical Chemistry Chemical Physics, Vol. 13, Issue 19 https://doi.org/10.1039/c0cp02333g	journal	January 2011
Two-body Coulomb explosion and hydrogen migration in methanol induced by intense 7 and 21fs laser pulses Itakura, Ryuji; Liu, Peng; Furukawa, Yusuke The Journal of Chemical Physics, Vol. 127, Issue 10 https://doi.org/10.1063/1.2768958	journal	September 2007
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
Strong-field ionization of water. II. Electronic and nuclear dynamics en route to double ionization Cheng, Chuan; Streeter, Zachary L.; Howard, Andrew J. Physical Review A, Vol. 104, Issue 2 https://doi.org/10.1103/PhysRevA.104.023108	journal	August 2021
Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born–Oppenheimer trajectories Zhu, Chaoyuan; Nangia, Shikha; Jasper, Ahren W. The Journal of Chemical Physics, Vol. 121, Issue 16 https://doi.org/10.1063/1.1793991	journal	January 2004
Differentiating and Quantifying Gas-Phase Conformational Isomers Using Coulomb Explosion Imaging Pathak, Shashank; Obaid, Razib; Bhattacharyya, Surjendu The Journal of Physical Chemistry Letters, Vol. 11, Issue 23 https://doi.org/10.1021/acs.jpclett.0c02959	journal	November 2020
Acousto-optic modulator pulse-shaper compression of octave-spanning pulses from a stretched hollow-core fiber Catanese, Anthony; Kaufman, Brian; Cheng, Chuan OSA Continuum, Vol. 4, Issue 12 https://doi.org/10.1364/OSAC.440476	journal	December 2021
Approximate density functional theory as a practical tool in molecular energetics and dynamics Ziegler, Tom. Chemical Reviews, Vol. 91, Issue 5 https://doi.org/10.1021/cr00005a001	journal	July 1991
Native Frames: Disentangling Sequential from Concerted Three-Body Fragmentation Rajput, Jyoti; Severt, T.; Berry, Ben Physical Review Letters, Vol. 120, Issue 10 https://doi.org/10.1103/PhysRevLett.120.103001	journal	March 2018
Coincidence velocity map imaging using Tpx3Cam, a time stamping optical camera with 1.5 ns timing resolution Zhao, Arthur; van Beuzekom, Martin; Bouwens, Bram Review of Scientific Instruments, Vol. 88, Issue 11 https://doi.org/10.1063/1.4996888	journal	November 2017
Velocity Map Imaging and Theoretical Study of the Coulomb Explosion of CH ₃ I under Intense Femtosecond IR Pulses Corrales, María E.; Gitzinger, Gregory; González-Vázquez, Jesús The Journal of Physical Chemistry A, Vol. 116, Issue 11 https://doi.org/10.1021/jp207367a	journal	November 2011
Capturing roaming molecular fragments in real time Endo, Tomoyuki; Neville, Simon P.; Wanie, Vincent Science, Vol. 370, Issue 6520 https://doi.org/10.1126/science.abc2960	journal	November 2020
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry Lischka, Hans; Shepard, Ron; Müller, Thomas The Journal of Chemical Physics, Vol. 152, Issue 13 https://doi.org/10.1063/1.5144267	journal	April 2020
Coulomb explosion imaging for gas-phase molecular structure determination: An ab initio trajectory simulation study Zhou, Weiwei; Ge, Lingfeng; Cooper, Graham A. The Journal of Chemical Physics, Vol. 153, Issue 18 https://doi.org/10.1063/5.0024833	journal	November 2020
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles Barbatti, Mario; Bondanza, Mattia; Crespo-Otero, Rachel Journal of Chemical Theory and Computation, Vol. 18, Issue 11 https://doi.org/10.1021/acs.jctc.2c00804	journal	October 2022
Coulomb Explosion Imaging of Small Molecules Vager, Z.; Naaman, R.; Kanter, E. P. Science, Vol. 244, Issue 4903 https://doi.org/10.1126/science.244.4903.426	journal	April 1989
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
Density Functional Theory of Electronic Structure Kohn, W.; Becke, A. D.; Parr, R. G. The Journal of Physical Chemistry, Vol. 100, Issue 31 https://doi.org/10.1021/jp960669l	journal	January 1996
Generation of high energy 10 fs pulses by a new pulse compression technique Nisoli, M.; De Silvestri, S.; Svelto, O. Applied Physics Letters, Vol. 68, Issue 20, p. 2793-2795 https://doi.org/10.1063/1.116609	journal	May 1996
Newton-X: a surface-hopping program for nonadiabatic molecular dynamics: Newton-X Barbatti, Mario; Ruckenbauer, Matthias; Plasser, Felix Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1 https://doi.org/10.1002/wcms.1158	journal	June 2013
Critical appraisal of the fewest switches algorithm for surface hopping Granucci, Giovanni; Persico, Maurizio The Journal of Chemical Physics, Vol. 126, Issue 13 https://doi.org/10.1063/1.2715585	journal	April 2007
Flexible hollow fiber for pulse compressors Nagy, Tamas; Forster, Michael; Simon, Peter Applied Optics, Vol. 47, Issue 18 https://doi.org/10.1364/AO.47.003264	journal	June 2008
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions Krishnan, R.; Binkley, J. S.; Seeger, R. The Journal of Chemical Physics, Vol. 72, Issue 1 https://doi.org/10.1063/1.438955	journal	January 1980
Laser Coulomb-explosion imaging of small molecules Légaré, F.; Lee, Kevin F.; Litvinyuk, I. V. Physical Review A, Vol. 71, Issue 1 https://doi.org/10.1103/PhysRevA.71.013415	journal	January 2005
New Method for the Study of Dissociation Dynamics of State-Selected Doubly Charged Ions: Application toCO2+ Penent, F.; Hall, R. I.; Panajotović, R. Physical Review Letters, Vol. 81, Issue 17 https://doi.org/10.1103/PhysRevLett.81.3619	journal	October 1998
Making Sense of Coulomb Explosion Imaging Luzon, Itamar; Livshits, Ester; Gope, Krishnendu The Journal of Physical Chemistry Letters, Vol. 10, Issue 6 https://doi.org/10.1021/acs.jpclett.9b00576	journal	February 2019
Novel Time of Flight Instrument for Doppler Free Kinetic Energy Release Spectroscopy Lundqvist, M.; Baltzer, P.; Edvardsson, D. Physical Review Letters, Vol. 75, Issue 6 https://doi.org/10.1103/PhysRevLett.75.1058	journal	August 1995
Nonadiabatic dynamics with trajectory surface hopping method: Dynamics with surface hopping Barbatti, Mario Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 4 https://doi.org/10.1002/wcms.64	journal	May 2011
Density-functional exchange-energy approximation with correct asymptotic behavior Becke, A. D. Physical Review A, Vol. 38, Issue 6 https://doi.org/10.1103/PhysRevA.38.3098	journal	September 1988
Coulomb-explosion imaging of concurrent CH 2 BrI photodissociation dynamics Burt, Michael; Boll, Rebecca; Lee, Jason W. L. Physical Review A, Vol. 96, Issue 4 https://doi.org/10.1103/PhysRevA.96.043415	journal	October 2017
Visualizing Recurrently Migrating Hydrogen in Acetylene Dication by Intense Ultrashort Laser Pulses Hishikawa, Akiyoshi; Matsuda, Akitaka; Fushitani, Mizuho Physical Review Letters, Vol. 99, Issue 25 https://doi.org/10.1103/PhysRevLett.99.258302	journal	December 2007
X-ray multiphoton-induced Coulomb explosion images complex single molecules Boll, Rebecca; Schäfer, Julia M.; Richard, Benoît Nature Physics, Vol. 18, Issue 4 https://doi.org/10.1038/s41567-022-01507-0	journal	February 2022
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Velocity map imaging of ions and electrons using electrostatic lenses: Application in photoelectron and photofragment ion imaging of molecular oxygen Eppink, André T. J. B.; Parker, David H. Review of Scientific Instruments, Vol. 68, Issue 9 https://doi.org/10.1063/1.1148310	journal	September 1997
Coulomb Explosion Imaging for the Visualization of a Conical Intersection Corrales, M. E.; González-Vázquez, J.; de Nalda, R. The Journal of Physical Chemistry Letters, Vol. 10, Issue 2 https://doi.org/10.1021/acs.jpclett.8b03726	journal	December 2018

Similar Records

Strong Field Double Ionization of Formaldehyde Investigated Using Momentum Resolved Covariance Imaging and Trajectory Surface Hopping

Journal Article · 2022 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1977970

Cheng, Chuan; Singh, Vaibhav; Matsika, Spiridoula; +1 more

Excited state dynamics of cis,cis-1,3-cyclooctadiene: Non-adiabatic trajectory surface hopping

Journal Article · 2020 · Journal of Chemical Physics · OSTI ID:1800557

Chakraborty, Pratip; Liu, Yusong; Weinacht, Thomas; +1 more

Molecular photodissociation dynamics revealed by Coulomb explosion imaging

Journal Article · 2023 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1985710

Crane, Stuart W.; Lee, Jason W. L.; Ashfold, Michael N. R.; +1 more

Title: Quantum contributions to Coulomb-explosion imaging revealed by trajectory-surface-hopping molecular dynamics

Citation Formats

References (52)

Similar Records

Related Subjects