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Title: Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions

Abstract

When the interaction between a molecular system and confined light modes in an optical or plasmonic cavity is strong enough to overcome the dissipative process, hybrid light-matter states (polaritons) become the fundamental excitations in the system. The mixing between the light and matter characters modifies the photophysical and photochemical properties. Notably, it was reported that these polaritons can be employed to control photochemical reactions, charge and energy transfer, and other processes. In addition, according to recent studies, vibrational strong coupling can be employed to resonantly enhance the thermally-activated chemical reactions. In this work, a theoretical model and an efficient numerical method for studying the dynamics of molecules strongly interacting with quantum light are developed based on nonadiabatic excited-state molecular dynamics. The methodology was employed to study the cis-trans photoisomerization of a realistic molecule in a cavity. Numerical simulations demonstrate that the photochemical reactions can be controlled by tuning the properties of the cavity. In the calculated example, the isomerization is suppressed when polaritonic states develop a local minimum on the lower polaritonic state. Moreover, the observed reduction of isomerization is tunable via the photon energy and light-molecule coupling strength. However, the fluctuation in the transition dipole screens the effect ofmore » light-matter, which makes it harder to tune the photochemical properties via the coupling strength. These insights gained from this study suggest quantum control of photochemical reactions is possible by specially designed photonic or plasmonic cavities.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
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  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC)
OSTI Identifier:
1601401
Alternate Identifier(s):
OSTI ID: 1570869
Report Number(s):
LA-UR-19-24300
Journal ID: ISSN 0021-9606; TRN: US2103777
Grant/Contract Number:  
89233218CNA000001
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 15; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

Zhang, Yu, Nelson, Tammie Renee, and Tretiak, Sergei. Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions. United States: N. p., 2019. Web. doi:10.1063/1.5116550.
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Zhang, Yu, Nelson, Tammie Renee, & Tretiak, Sergei. Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions. United States. https://doi.org/10.1063/1.5116550
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Zhang, Yu, Nelson, Tammie Renee, and Tretiak, Sergei. Fri . "Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions". United States. https://doi.org/10.1063/1.5116550. https://www.osti.gov/servlets/purl/1601401.
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@article{osti_1601401,
title = {Non-adiabatic molecular dynamics of molecules in the presence of strong light-matter interactions},
author = {Zhang, Yu and Nelson, Tammie Renee and Tretiak, Sergei},
abstractNote = {When the interaction between a molecular system and confined light modes in an optical or plasmonic cavity is strong enough to overcome the dissipative process, hybrid light-matter states (polaritons) become the fundamental excitations in the system. The mixing between the light and matter characters modifies the photophysical and photochemical properties. Notably, it was reported that these polaritons can be employed to control photochemical reactions, charge and energy transfer, and other processes. In addition, according to recent studies, vibrational strong coupling can be employed to resonantly enhance the thermally-activated chemical reactions. In this work, a theoretical model and an efficient numerical method for studying the dynamics of molecules strongly interacting with quantum light are developed based on nonadiabatic excited-state molecular dynamics. The methodology was employed to study the cis-trans photoisomerization of a realistic molecule in a cavity. Numerical simulations demonstrate that the photochemical reactions can be controlled by tuning the properties of the cavity. In the calculated example, the isomerization is suppressed when polaritonic states develop a local minimum on the lower polaritonic state. Moreover, the observed reduction of isomerization is tunable via the photon energy and light-molecule coupling strength. However, the fluctuation in the transition dipole screens the effect of light-matter, which makes it harder to tune the photochemical properties via the coupling strength. These insights gained from this study suggest quantum control of photochemical reactions is possible by specially designed photonic or plasmonic cavities.},
doi = {10.1063/1.5116550},
journal = {Journal of Chemical Physics},
number = 15,
volume = 151,
place = {United States},
year = {Fri Oct 18 00:00:00 EDT 2019},
month = {Fri Oct 18 00:00:00 EDT 2019}
}
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https://doi.org/10.1063/1.5116550
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Figures / Tables:

FIG. 1 FIG. 1: Schematic diagram of Rabi splitting in PESs of molecular systems (mimic the PESs show in Fig. 2b of Ref 32). (a) Ground states (black), electronic (red) and photonically (blue) excited states before couplings. (b) The light-matter interactions lead to the hybridization between the |$S$0, 1〉 and |$S$1, 0〉,more » resulting in appearance of lower (|$P_L$〉) and upper (|$P_U$ 〉) polaritonic states.« less
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    Works referencing / citing this record:

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