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Title: Spectroscopic and Structural Probing of Excited-State Molecular Dynamics with Time-Resolved Photoelectron Spectroscopy and Ultrafast Electron Diffraction

Abstract

Pump-probe measurements aim to capture the motion of electrons and nuclei on their natural timescales (femtoseconds to attoseconds) as chemical and physical transformations take place, effectively making “molecular movies” with short light pulses. However, the quantum dynamics of interest are filtered by the coordinate-dependent matrix elements of the chosen experimental observable. Thus, it is only through a combination of experimental measurements and theoretical calculations that one can gain insight into the internal dynamics. Here, we report on a combination of structural (relativistic ultrafast electron diffraction, or UED) and spectroscopic (time-resolved photoelectron spectroscopy, or TRPES) measurements to follow the coupled electronic and nuclear dynamics involved in the internal conversion and photodissociation of the polyatomic molecule, diiodomethane ($CH_2I_2). While UED directly probes the 3D nuclear dynamics, TRPES only serves as an indirect probe of nuclear dynamics via Franck-Condon factors, but it is sensitive to electronic energies and configurations, via Koopmans’ correlations and photoelectron angular distributions. These two measurements are interpreted with trajectory surface hopping calculations, which are capable of simulating the observables for both measurements from the same dynamics calculations. The measurements highlight the nonlocal dynamics captured by different groups of trajectories in the calculations. For the first time, both UED andmore » TRPES are combined with theory capable of calculating the observables in both cases, yielding a direct view of the structural and nonadiabatic dynamics involved.« less

Authors:
ORCiD logo; ; ; ORCiD logo; ; ORCiD logo; ; ; ; ; ; ; ; ; ORCiD logo; ; ORCiD logo; ;
Publication Date:
Research Org.:
SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE; National Science Foundation (NSF); Government of Hungary, European Regional Development Fund
OSTI Identifier:
1615707
Alternate Identifier(s):
OSTI ID: 1633437
Grant/Contract Number:  
AC02-05-CH11231; AC02-76SF00515; SC0014170; FG02-08ER15984; 1806294; VEKOP-2.3.2-16-2017-00015
Resource Type:
Published Article
Journal Name:
Physical Review. X
Additional Journal Information:
Journal Name: Physical Review. X Journal Volume: 10 Journal Issue: 2; Journal ID: ISSN 2160-3308
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; Photodissociation; Ultrafast phenomena; Molecules; Atomic properties; Electric moment; Adiabatic approximation; Dipole approximation; Femtosecond laser irradiation; Femtosecond laser spectroscopy; Four-wave mixing; Molecular dynamics; Schroedinger equation; Semiclassical methods

Citation Formats

Liu, Yusong, Horton, Spencer L., Yang, Jie, Nunes, J. Pedro F., Shen, Xiaozhe, Wolf, Thomas J. A., Forbes, Ruaridh, Cheng, Chuan, Moore, Bryan, Centurion, Martin, Hegazy, Kareem, Li, Renkai, Lin, Ming-Fu, Stolow, Albert, Hockett, Paul, Rozgonyi, Tamás, Marquetand, Philipp, Wang, Xijie, and Weinacht, Thomas. Spectroscopic and Structural Probing of Excited-State Molecular Dynamics with Time-Resolved Photoelectron Spectroscopy and Ultrafast Electron Diffraction. United States: N. p., 2020. Web. doi:10.1103/PhysRevX.10.021016.
Liu, Yusong, Horton, Spencer L., Yang, Jie, Nunes, J. Pedro F., Shen, Xiaozhe, Wolf, Thomas J. A., Forbes, Ruaridh, Cheng, Chuan, Moore, Bryan, Centurion, Martin, Hegazy, Kareem, Li, Renkai, Lin, Ming-Fu, Stolow, Albert, Hockett, Paul, Rozgonyi, Tamás, Marquetand, Philipp, Wang, Xijie, & Weinacht, Thomas. Spectroscopic and Structural Probing of Excited-State Molecular Dynamics with Time-Resolved Photoelectron Spectroscopy and Ultrafast Electron Diffraction. United States. https://doi.org/10.1103/PhysRevX.10.021016
Liu, Yusong, Horton, Spencer L., Yang, Jie, Nunes, J. Pedro F., Shen, Xiaozhe, Wolf, Thomas J. A., Forbes, Ruaridh, Cheng, Chuan, Moore, Bryan, Centurion, Martin, Hegazy, Kareem, Li, Renkai, Lin, Ming-Fu, Stolow, Albert, Hockett, Paul, Rozgonyi, Tamás, Marquetand, Philipp, Wang, Xijie, and Weinacht, Thomas. Wed . "Spectroscopic and Structural Probing of Excited-State Molecular Dynamics with Time-Resolved Photoelectron Spectroscopy and Ultrafast Electron Diffraction". United States. https://doi.org/10.1103/PhysRevX.10.021016.
@article{osti_1615707,
title = {Spectroscopic and Structural Probing of Excited-State Molecular Dynamics with Time-Resolved Photoelectron Spectroscopy and Ultrafast Electron Diffraction},
author = {Liu, Yusong and Horton, Spencer L. and Yang, Jie and Nunes, J. Pedro F. and Shen, Xiaozhe and Wolf, Thomas J. A. and Forbes, Ruaridh and Cheng, Chuan and Moore, Bryan and Centurion, Martin and Hegazy, Kareem and Li, Renkai and Lin, Ming-Fu and Stolow, Albert and Hockett, Paul and Rozgonyi, Tamás and Marquetand, Philipp and Wang, Xijie and Weinacht, Thomas},
abstractNote = {Pump-probe measurements aim to capture the motion of electrons and nuclei on their natural timescales (femtoseconds to attoseconds) as chemical and physical transformations take place, effectively making “molecular movies” with short light pulses. However, the quantum dynamics of interest are filtered by the coordinate-dependent matrix elements of the chosen experimental observable. Thus, it is only through a combination of experimental measurements and theoretical calculations that one can gain insight into the internal dynamics. Here, we report on a combination of structural (relativistic ultrafast electron diffraction, or UED) and spectroscopic (time-resolved photoelectron spectroscopy, or TRPES) measurements to follow the coupled electronic and nuclear dynamics involved in the internal conversion and photodissociation of the polyatomic molecule, diiodomethane ($CH_2I_2). While UED directly probes the 3D nuclear dynamics, TRPES only serves as an indirect probe of nuclear dynamics via Franck-Condon factors, but it is sensitive to electronic energies and configurations, via Koopmans’ correlations and photoelectron angular distributions. These two measurements are interpreted with trajectory surface hopping calculations, which are capable of simulating the observables for both measurements from the same dynamics calculations. The measurements highlight the nonlocal dynamics captured by different groups of trajectories in the calculations. For the first time, both UED and TRPES are combined with theory capable of calculating the observables in both cases, yielding a direct view of the structural and nonadiabatic dynamics involved.},
doi = {10.1103/PhysRevX.10.021016},
journal = {Physical Review. X},
number = 2,
volume = 10,
place = {United States},
year = {2020},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
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https://doi.org/10.1103/PhysRevX.10.021016

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Cited by: 4 works
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Figures / Tables:

FIG. 1 FIG. 1: Schematic diagrams illustrating the experimental methods and calculations to follow the photoinduced excited-state dynamics of CH2I2. (a) A schematic diagram of the time-resolved photoelectron spectroscopy experiment. A cartoon of the CH2I2 molecule is shown in the bottom-left corner. (b) A schematic diagram of the relativistic ultrafast electron diffractionmore » experiment. Two cameras are responsible for recording images of scattered and unscattered electrons. (c) A cartoon of potential energy curves together with structural changes of CH2I2 after UV excitation. A black dotted line separates the neutral and cation states.« less

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  • DOI: 10.1063/1.1376633