Charge Migration in HCCI Cations Probed by Strong Field Ionization: Time-Dependent Configuration Interaction and Vibrational Wavepacket Simulations

Schlegel, H. Bernhard

doi:10.1021/acs.jpca.3c02667

Charge Migration in HCCI Cations Probed by Strong Field Ionization: Time-Dependent Configuration Interaction and Vibrational Wavepacket Simulations

Journal Article · 17 July 2023 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.3c02667· OSTI ID:2421688

^[1]

Department of Chemistry, Wayne State University, Detroit, Michigan 48202, United States; OSTI

Not provided.

Research Organization:: Wayne State Univ., Detroit, MI (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0020994

OSTI ID:: 2421688

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 29 Vol. 127; ISSN 1089-5639

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (72)

Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential Krause, Pascal; Sonk, Jason A.; Schlegel, H. Bernhard The Journal of Chemical Physics, Vol. 140, Issue 17 https://doi.org/10.1063/1.4874156	journal	May 2014
Disentangling Strong-Field Multielectron Dynamics with Angular Streaking Winney, Alexander H.; Basnayake, Gihan; Debrah, Duke A. The Journal of Physical Chemistry Letters, Vol. 9, Issue 10 https://doi.org/10.1021/acs.jpclett.8b00028	journal	April 2018
Angular Dependence of Strong Field Ionization of CH ₃ X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential Hoerner, Paul; Schlegel, H. Bernhard The Journal of Physical Chemistry A, Vol. 121, Issue 31 https://doi.org/10.1021/acs.jpca.7b06108	journal	July 2017
A new electronic structure method for doublet states: Configuration interaction in the space of ionized 1h and 2h1p determinants Golubeva, Anna A.; Pieniazek, Piotr A.; Krylov, Anna I. The Journal of Chemical Physics, Vol. 130, Issue 12 https://doi.org/10.1063/1.3098949	journal	March 2009
Angular Dependence of Strong Field Ionization of Haloacetylenes HCCX (X = F, Cl, Br, I), Using Time-Dependent Configuration Interaction with an Absorbing Potential Hoerner, Paul; Schlegel, H. Bernhard The Journal of Physical Chemistry C, Vol. 122, Issue 25 https://doi.org/10.1021/acs.jpcc.8b00619	journal	December 2017
Emission spectra of Cl—CC—H⁺, Br—CC—H⁺and I—CC—H⁺radical cations: Ã²Π→X²Π band systems and the decay of the Ã²Π states Allan, Michael; Kloster-Jensen, Else; Maier, John P. J. Chem. Soc., Faraday Trans. 2, Vol. 73, Issue 7 https://doi.org/10.1039/f29777301406	journal	January 1977
Attosecond angular streaking Eckle, Petrissa; Smolarski, Mathias; Schlup, Philip Nature Physics, Vol. 4, Issue 7 https://doi.org/10.1038/nphys982	journal	May 2008
The Ã²Π_3/2â†�X²Π_3/2laser-excitation spectra of iodoacetylene and deuteroiodoacetylene cations Maier, John P.; Ochsner, Martin J. Chem. Soc., Faraday Trans. 2, Vol. 81, Issue 10 https://doi.org/10.1039/f29858101587	journal	January 1985
Time-Resolved Photoelectron Imaging of Molecular Coherent Excitation and Charge Migration by Ultrashort Laser Pulses Yuan, Kai-Jun; Bandrauk, André D. The Journal of Physical Chemistry A, Vol. 122, Issue 8 https://doi.org/10.1021/acs.jpca.7b11669	journal	February 2018
Approaches to the approximate treatment of complex molecular systems by the multiconfiguration time-dependent Hartree method Burghardt, I.; Meyer, H. -D.; Cederbaum, L. S. The Journal of Chemical Physics, Vol. 111, Issue 7 https://doi.org/10.1063/1.479574	journal	August 1999
Real time quantum propagation on a Monte Carlo trajectory guided grids of coupled coherent states: 26D simulation of pyrazine absorption spectrum Shalashilin, Dmitrii V.; Child, Mark S. The Journal of Chemical Physics, Vol. 121, Issue 8 https://doi.org/10.1063/1.1776111	journal	August 2004
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
Molecular response properties from explicitly time-dependent configuration interaction methods Krause, Pascal; Klamroth, Tillmann; Saalfrank, Peter The Journal of Chemical Physics, Vol. 127, Issue 3 https://doi.org/10.1063/1.2749503	journal	July 2007
Angular Dependence of Ionization by Circularly Polarized Light Calculated with Time-Dependent Configuration Interaction with an Absorbing Potential Hoerner, Paul; Schlegel, H. Bernhard The Journal of Physical Chemistry A, Vol. 121, Issue 6 https://doi.org/10.1021/acs.jpca.6b11415	journal	February 2017
Electronic decoherence following photoionization: Full quantum-dynamical treatment of the influence of nuclear motion Arnold, Caroline; Vendrell, Oriol; Santra, Robin Physical Review A, Vol. 95, Issue 3 https://doi.org/10.1103/physreva.95.033425	journal	March 2017
Charge migration and charge transfer in molecular systems Wörner, Hans Jakob; Arrell, Christopher A.; Banerji, Natalie Structural Dynamics, Vol. 4, Issue 6 https://doi.org/10.1063/1.4996505	journal	November 2017
High-energy mid-infrared sub-cycle pulse synthesis from a parametric amplifier Liang, Houkun; Krogen, Peter; Wang, Zhou Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-00193-4	journal	July 2017
Effect of spin–orbit coupling on strong field ionization simulated with time-dependent configuration interaction Lee, Mi Kyung; Hoerner, Paul; Li, Wen The Journal of Chemical Physics, Vol. 153, Issue 24 https://doi.org/10.1063/5.0034807	journal	December 2020
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post- d group 16–18 elements Peterson, Kirk A.; Figgen, Detlev; Goll, Erich The Journal of Chemical Physics, Vol. 119, Issue 21 https://doi.org/10.1063/1.1622924	journal	December 2003
Configuration-interaction-based time-dependent orbital approach for ab initio treatment of electronic dynamics in a strong optical laser field Rohringer, Nina; Gordon, Ariel; Santra, Robin Physical Review A, Vol. 74, Issue 4 https://doi.org/10.1103/physreva.74.043420	journal	October 2006
Atomic transient recorder Kienberger, R.; Goulielmakis, E.; Uiberacker, M. Nature, Vol. 427, Issue 6977 https://doi.org/10.1038/nature02277	journal	February 2004
Attosecond Electron Correlation Dynamics in Double Ionization of Benzene Probed with Two-Electron Angular Streaking Winney, Alexander H.; Lee, Suk Kyoung; Lin, Yun Fei Physical Review Letters, Vol. 119, Issue 12 https://doi.org/10.1103/physrevlett.119.123201	journal	September 2017
Decoherence and Its Role in Electronically Nonadiabatic Dynamics Shu, Yinan; Truhlar, Donald G. Journal of Chemical Theory and Computation, Vol. 19, Issue 2 https://doi.org/10.1021/acs.jctc.2c00988	journal	January 2023
On-the-Fly ab initio Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules Reveals a Simple Mechanism of Decoherence Golubev, Nikolay V.; Begušić, Tomislav; Vaníček, Jiří Physical Review Letters, Vol. 125, Issue 8 https://doi.org/10.1103/physrevlett.125.083001	journal	August 2020
Real-time time-dependent electronic structure theory: Real-time electronic structure theory Goings, Joshua J.; Lestrange, Patrick J.; Li, Xiaosong Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1 https://doi.org/10.1002/wcms.1341	journal	September 2017
The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): Application to charge migration in radical cations Jenkins, Andrew J.; Spinlove, K. Eryn; Vacher, Morgane The Journal of Chemical Physics, Vol. 149, Issue 9 https://doi.org/10.1063/1.5038428	journal	September 2018
Theory of molecular tunneling ionization Tong, X. M.; Zhao, Z. X.; Lin, C. D. Physical Review A, Vol. 66, Issue 3 https://doi.org/10.1103/physreva.66.033402	journal	September 2002
Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics Scheidegger, Alan; Vaníček, Jiří; Golubev, Nikolay V. The Journal of Chemical Physics, Vol. 156, Issue 3 https://doi.org/10.1063/5.0076609	journal	January 2022
The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets Beck, M. Physics Reports, Vol. 324, Issue 1 https://doi.org/10.1016/s0370-1573(99)00047-2	journal	January 2000
Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory Klinkusch, Stefan; Saalfrank, Peter; Klamroth, Tillmann The Journal of Chemical Physics, Vol. 131, Issue 11 https://doi.org/10.1063/1.3218847	journal	September 2009
Full quantum mechanical molecular dynamics using Gaussian wavepackets Worth, Graham A.; Burghardt, Irene Chemical Physics Letters, Vol. 368, Issue 3-4 https://doi.org/10.1016/s0009-2614(02)01920-6	journal	January 2003
Theory of tunneling ionization of molecules: Weak-field asymptotics including dipole effects Tolstikhin, Oleg I.; Morishita, Toru; Madsen, Lars Bojer Physical Review A, Vol. 84, Issue 5 https://doi.org/10.1103/physreva.84.053423	journal	November 2011
Optimal control of strong-field ionization with time-dependent density-functional theory Hellgren, Maria; Räsänen, Esa; Gross, E. K. U. Physical Review A, Vol. 88, Issue 1 https://doi.org/10.1103/physreva.88.013414	journal	July 2013
Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: Controlled dipole switching in lithium cyanide Krause, Pascal; Klamroth, Tillmann; Saalfrank, Peter The Journal of Chemical Physics, Vol. 123, Issue 7 https://doi.org/10.1063/1.1999636	journal	August 2005
Angle-Dependent Ionization of Small Molecules by Time-Dependent Configuration Interaction and an Absorbing Potential Krause, Pascal; Schlegel, H. Bernhard The Journal of Physical Chemistry Letters, Vol. 6, Issue 11 https://doi.org/10.1021/acs.jpclett.5b00929	journal	May 2015
Attosecond Charge Migration with TDDFT: Accurate Dynamics from a Well-Defined Initial State Bruner, Adam; Hernandez, Samuel; Mauger, François The Journal of Physical Chemistry Letters, Vol. 8, Issue 17 https://doi.org/10.1021/acs.jpclett.7b01652	journal	August 2017
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
A Review on Ab Initio Approaches for Multielectron Dynamics Ishikawa, Kenichi; Sato, Takeshi IEEE Journal of Selected Topics in Quantum Electronics https://doi.org/10.1109/jstqe.2015.2438827	journal	January 2015
Angle dependence of strong-field single and double ionization of carbonyl sulfide Sándor, Péter; Sissay, Adonay; Mauger, François Physical Review A, Vol. 98, Issue 4 https://doi.org/10.1103/physreva.98.043425	journal	October 2018
On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions Peterson, Kirk A.; Shepler, Benjamin C.; Figgen, Detlev The Journal of Physical Chemistry A, Vol. 110, Issue 51 https://doi.org/10.1021/jp065887l	journal	December 2006
Electron dynamics with real-time time-dependent density functional theory Provorse, Makenzie R.; Isborn, Christine M. International Journal of Quantum Chemistry, Vol. 116, Issue 10 https://doi.org/10.1002/qua.25096	journal	February 2016
Emission spectra of supersonically cooled haloacetylene cations: X-C.tplbond.C-H(D)+, X = Br, I Fulara, Jan; Klapstein, Dieter; Kuhn, Robert The Journal of Physical Chemistry, Vol. 90, Issue 10 https://doi.org/10.1021/j100401a018	journal	May 1986
Timing the recoherences of attosecond electronic charge migration by quantum control of femtosecond nuclear dynamics: A case study for HCCI⁺ Jia, Dongming; Manz, Jörn; Yang, Yonggang The Journal of Chemical Physics, Vol. 151, Issue 24 https://doi.org/10.1063/1.5134665	journal	December 2019
Ionization of HCCI Neutral and Cations by Strong Laser Fields Simulated With Time Dependent Configuration Interaction Schlegel, H. Bernhard; Hoerner, Paul; Li, Wen Frontiers in Chemistry, Vol. 10 https://doi.org/10.3389/fchem.2022.866137	journal	April 2022
Implementation of the time-dependent configuration-interaction singles method for atomic strong-field processes Greenman, Loren; Ho, Phay J.; Pabst, Stefan Physical Review A, Vol. 82, Issue 2 https://doi.org/10.1103/physreva.82.023406	journal	August 2010
Angle-Dependent Ionization of Hydrides AH _n Calculated by Time-Dependent Configuration Interaction with an Absorbing Potential Krause, Pascal; Schlegel, H. Bernhard The Journal of Physical Chemistry A, Vol. 119, Issue 40 https://doi.org/10.1021/acs.jpca.5b06481	journal	September 2015
Optical attosecond pulses and tracking the nonlinear response of bound electrons Hassan, M. Th.; Luu, T. T.; Moulet, A. Nature, Vol. 530, Issue 7588 https://doi.org/10.1038/nature16528	journal	February 2016
Real-Time Time-Dependent Electronic Structure Theory Li, Xiaosong; Govind, Niranjan; Isborn, Christine Chemical Reviews, Vol. 120, Issue 18 https://doi.org/10.1021/acs.chemrev.0c00223	journal	August 2020
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon Woon, David E.; Dunning, Thom H. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464303	journal	January 1993
Ultrafast electron dynamics in phenylalanine initiated by attosecond pulses Calegari, F.; Ayuso, D.; Trabattoni, A. Science, Vol. 346, Issue 6207 https://doi.org/10.1126/science.1254061	journal	October 2014
Time-dependent density-functional theory for molecular processes in strong fields: Study of multiphoton processes and dynamical response of individual valence electrons of N 2 in intense laser fields Chu, Xi; Chu, Shih-I Physical Review A, Vol. 64, Issue 6 https://doi.org/10.1103/physreva.64.063404	journal	November 2001
The role of symmetric vibrational modes in the decoherence of correlation-driven charge migration Vester, J.; Despré, V.; Kuleff, A. I. The Journal of Chemical Physics, Vol. 158, Issue 10 https://doi.org/10.1063/5.0136681	journal	March 2023
Measurement and laser control of attosecond charge migration in ionized iodoacetylene Kraus, P. M.; Mignolet, B.; Baykusheva, D. Science, Vol. 350, Issue 6262 https://doi.org/10.1126/science.aab2160	journal	October 2015
Attosecond Electron Dynamics in Molecules Nisoli, Mauro; Decleva, Piero; Calegari, Francesca Chemical Reviews, Vol. 117, Issue 16 https://doi.org/10.1021/acs.chemrev.6b00453	journal	May 2017
Decoherence and revival in attosecond charge migration driven by non-adiabatic dynamics Matselyukh, Danylo T.; Despré, Victor; Golubev, Nikolay V. Nature Physics, Vol. 18, Issue 10 https://doi.org/10.1038/s41567-022-01690-0	journal	August 2022
Time-dependent density-functional-theory calculation of strong-field ionization rates of H 2 Chu, Xi Physical Review A, Vol. 82, Issue 2 https://doi.org/10.1103/physreva.82.023407	journal	August 2010
The dynamics of small molecules in intense laser fields Posthumus, J. H. Reports on Progress in Physics, Vol. 67, Issue 5, p. 623-665 https://doi.org/10.1088/0034-4885/67/5/r01	journal	April 2004
Dissipative many-electron dynamics of ionizing systems Tremblay, Jean Christophe; Klinkusch, Stefan; Klamroth, Tillmann The Journal of Chemical Physics, Vol. 134, Issue 4 https://doi.org/10.1063/1.3532410	journal	January 2011
Angular dependence of strong field sequential double ionization for neon and acetylene simulated with time-dependent configuration interaction using CIS and CISD-IP Lee, Mi Kyung; Li, Wen; Schlegel, H. Bernhard The Journal of Chemical Physics, Vol. 152, Issue 6 https://doi.org/10.1063/1.5133659	journal	February 2020
Molecular electronic decoherence following attosecond photoionisation Arnold, Caroline; Larivière-Loiselle, Céline; Khalili, Khadijeh Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 53, Issue 16 https://doi.org/10.1088/1361-6455/ab9658	journal	June 2020
Ab Initio Nonadiabatic Quantum Molecular Dynamics Curchod, Basile F. E.; Martínez, Todd J. Chemical Reviews, Vol. 118, Issue 7 https://doi.org/10.1021/acs.chemrev.7b00423	journal	February 2018
The multi-configurational time-dependent Hartree approach Meyer, H. -D.; Manthe, U.; Cederbaum, L. S. Chemical Physics Letters, Vol. 165, Issue 1 https://doi.org/10.1016/0009-2614(90)87014-i	journal	January 1990
On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method Saita, Kenichiro; Shalashilin, Dmitrii V. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4734313	journal	December 2012
Systematic Investigation of the Reliability of the Frozen Nuclei Approximation for Short-Pulse Excitation: The Example of HCCI+ Jia, Dongming; Yang, Yonggang Frontiers in Chemistry, Vol. 10 https://doi.org/10.3389/fchem.2022.857348	journal	March 2022
The quantum chemistry of attosecond molecular science Palacios, Alicia; Martín, Fernando WIREs Computational Molecular Science, Vol. 10, Issue 1 https://doi.org/10.1002/wcms.1430	journal	July 2019
Strong-field control and spectroscopy of attosecond electron-hole dynamics in molecules Smirnova, O.; Patchkovskii, S.; Mairesse, Y. Proceedings of the National Academy of Sciences, Vol. 106, Issue 39 https://doi.org/10.1073/pnas.0907434106	journal	September 2009
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
De- and Recoherence of Charge Migration in Ionized Iodoacetylene Jia, Dongming; Manz, Jörn; Yang, Yonggang The Journal of Physical Chemistry Letters, Vol. 10, Issue 15 https://doi.org/10.1021/acs.jpclett.9b01687	journal	July 2019
Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory Lopata, Kenneth; Govind, Niranjan Journal of Chemical Theory and Computation, Vol. 9, Issue 11 https://doi.org/10.1021/ct400569s	journal	September 2013
Time‐dependent approach to semiclassical dynamics Heller, Eric J. The Journal of Chemical Physics, Vol. 62, Issue 4 https://doi.org/10.1063/1.430620	journal	February 1975
Attosecond photoionization of a coherent superposition of bound and dissociative molecular states: effect of nuclear motion Bandrauk, André D.; Chelkowski, Szczepan; Corkum, Paul B. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 42, Issue 13 https://doi.org/10.1088/0953-4075/42/13/134001	journal	June 2009
Reconstruction of the electronic flux during adiabatic attosecond charge migration in HCCI⁺ Ding, Hao; Jia, Dongming; Manz, Jörn Molecular Physics, Vol. 115, Issue 15-16 https://doi.org/10.1080/00268976.2017.1287967	journal	February 2017

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