Ultrafast Dynamics of Excited Electronic States in Nitrobenzene Measured by Ultrafast Transient Polarization Spectroscopy

Thurston, Richard; Brister, Matthew M.; Tan, Liang Z.; Champenois, Elio G.; Bakhti, Said; Muddukrishna, Pavan; Weber, Thorsten; Belkacem, Ali; Slaughter, Daniel S.; Shivaram, Niranjan

doi:10.1021/acs.jpca.0c01943

Title: Ultrafast Dynamics of Excited Electronic States in Nitrobenzene Measured by Ultrafast Transient Polarization Spectroscopy

Abstract

We investigate ultrafast dynamics of the lowest singlet excited electronic state in liquid nitrobenzene using ultrafast transient polarization spectroscopy, extending the well-known technique of optical Kerr effect spectroscopy to excited electronic states. The third-order nonlinear response of the excited molecular ensemble is measured using a pair of femtosecond pulses following a third femtosecond pulse that populates the S₁ excited state. By measuring this response, which is highly sensitive to details of the excited state character and structure, as a function of time delays between the three pulses involved, we extract the dephasing time of the wave packet on the excited state. The dephasing time, measured as a function of time delay after pump excitation, shows oscillations indicating oscillatory wave packet dynamics on the excited state. Finally, from the experimental measurements and supporting theoretical calculations, we deduce that the wave packet completely leaves the S₁ state potential energy surface after three traversals of the intersystem crossing between the singlet S₁ and triplet T₂ states.

Authors:

Thurston, Richard ^[1]; Brister, Matthew M. ^[1];

^[2]; Champenois, Elio G. ^[3]; Bakhti, Said ^[1]; Muddukrishna, Pavan ^[1]; Weber, Thorsten ^[1]; Belkacem, Ali ^[1]; Slaughter, Daniel S. ^[1];

^[1]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Molecular Foundry
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division; Univ. of California, Berkeley, CA (United States)

Publication Date:: Sun Mar 08 00:00:00 EST 2020

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1608282

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

Additional Journal Information:: Journal Volume: 124; Journal Issue: 13; Journal ID: ISSN 1089-5639

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Thurston, Richard, Brister, Matthew M., Tan, Liang Z., Champenois, Elio G., Bakhti, Said, Muddukrishna, Pavan, Weber, Thorsten, Belkacem, Ali, Slaughter, Daniel S., and Shivaram, Niranjan. Ultrafast Dynamics of Excited Electronic States in Nitrobenzene Measured by Ultrafast Transient Polarization Spectroscopy.  United States: N. p., 2020. 
Web.  doi:10.1021/acs.jpca.0c01943.

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                    Thurston, Richard, Brister, Matthew M., Tan, Liang Z., Champenois, Elio G., Bakhti, Said, Muddukrishna, Pavan, Weber, Thorsten, Belkacem, Ali, Slaughter, Daniel S., & Shivaram, Niranjan. Ultrafast Dynamics of Excited Electronic States in Nitrobenzene Measured by Ultrafast Transient Polarization Spectroscopy.  United States.  https://doi.org/10.1021/acs.jpca.0c01943

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                    Thurston, Richard, Brister, Matthew M., Tan, Liang Z., Champenois, Elio G., Bakhti, Said, Muddukrishna, Pavan, Weber, Thorsten, Belkacem, Ali, Slaughter, Daniel S., and Shivaram, Niranjan. Sun .  
"Ultrafast Dynamics of Excited Electronic States in Nitrobenzene Measured by Ultrafast Transient Polarization Spectroscopy".  United States.  https://doi.org/10.1021/acs.jpca.0c01943.  https://www.osti.gov/servlets/purl/1608282.

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@article{osti_1608282,

  title        = {Ultrafast Dynamics of Excited Electronic States in Nitrobenzene Measured by Ultrafast Transient Polarization Spectroscopy},

  author       = {Thurston, Richard and Brister, Matthew M. and Tan, Liang Z. and Champenois, Elio G. and Bakhti, Said and Muddukrishna, Pavan and Weber, Thorsten and Belkacem, Ali and Slaughter, Daniel S. and Shivaram, Niranjan},

  abstractNote = {We investigate ultrafast dynamics of the lowest singlet excited electronic state in liquid nitrobenzene using ultrafast transient polarization spectroscopy, extending the well-known technique of optical Kerr effect spectroscopy to excited electronic states. The third-order nonlinear response of the excited molecular ensemble is measured using a pair of femtosecond pulses following a third femtosecond pulse that populates the S1 excited state. By measuring this response, which is highly sensitive to details of the excited state character and structure, as a function of time delays between the three pulses involved, we extract the dephasing time of the wave packet on the excited state. The dephasing time, measured as a function of time delay after pump excitation, shows oscillations indicating oscillatory wave packet dynamics on the excited state. Finally, from the experimental measurements and supporting theoretical calculations, we deduce that the wave packet completely leaves the S1 state potential energy surface after three traversals of the intersystem crossing between the singlet S1 and triplet T2 states.},

  doi          = {10.1021/acs.jpca.0c01943},

  journal      = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},

  number       = 13,

  volume       = 124,

  place        = {United States},

  year         = {Sun Mar 08 00:00:00 EST 2020},

  month        = {Sun Mar 08 00:00:00 EST 2020}

}

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https://doi.org/10.1021/acs.jpca.0c01943

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Title: Ultrafast Dynamics of Excited Electronic States in Nitrobenzene Measured by Ultrafast Transient Polarization Spectroscopy

Abstract

Citation Formats

BEYOND BORN-OPPENHEIMER: Molecular Dynamics Through a Conical Intersection journal, June 2004

Involvement of a low-lying Rydberg state in the ultrafast relaxation dynamics of ethylene journal, January 2016

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Femtosecond optical Kerr effect studies of water journal, June 1994

Optical Kerr Effect Spectroscopy Using Time-Delayed Pairs of Pump Pulses with Orthogonal Polarizations † journal, May 2005

Roaming-mediated isomerization in the photodissociation of nitrobenzene journal, November 2011

Nonstatistical Dissociation Dynamics of Nitroaromatic Chromophores journal, April 2019

Relaxation of nitrobenzene from the excited singlet state journal, March 1998

Time-resolved photoelectron spectroscopy of nitrobenzene and its aldehydes journal, January 2018

Computational Study on the Kinetics and Mechanism for the Unimolecular Decomposition of C6H5NO2 and the Related C6H5 + NO2 and C6H5O + NO Reactions journal, March 2005

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A proposal of new organic third-order nonlinear optical compounds. Centrosymmetric systems with large negative third-order hyperpolarizabilities journal, April 1993

A theoretical analysis of third‐order nonlinear optical properties of linear polyenes and benzene journal, July 1989

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Insights into the Complex Photophysics and Photochemistry of the Simplest Nitroaromatic Compound: A CASPT2//CASSCF Study on Nitrobenzene journal, May 2017

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An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory journal, February 2013

BEYOND BORN-OPPENHEIMER: Molecular Dynamics Through a Conical Intersection
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Involvement of a low-lying Rydberg state in the ultrafast relaxation dynamics of ethylene
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Ultrafast photodissociation dynamics and nonadiabatic coupling between excited electronic states of methanol probed by time-resolved photoelectron spectroscopy
journal, March 2019

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Multidimensional spectroscopy with attosecond extreme ultraviolet and shaped near-infrared pulses
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Femtosecond optical Kerr studies on the origin of the nonlinear responses in simple liquids
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Roaming-mediated isomerization in the photodissociation of nitrobenzene
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Direct Observation of a Dark State in Lycopene Using Pump-DFWM
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Intermolecular vibrational coherence in molecular liquids
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Measuring the Change in the Intermolecular Raman Spectrum during Dipolar Solvation
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A proposal of new organic third-order nonlinear optical compounds. Centrosymmetric systems with large negative third-order hyperpolarizabilities
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journal, July 1989

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Rigorous theory of molecular orientational nonlinear optics
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The effect of solvent on the position of the first absorption band of nitrobenzene
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Insights into the Complex Photophysics and Photochemistry of the Simplest Nitroaromatic Compound: A CASPT2//CASSCF Study on Nitrobenzene
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An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory
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