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Title: Influence of Electronic Polarization on the Spectral Density

Abstract

Accurate spectral densities are necessary for computing realistic exciton dynamics and nonlinear optical spectra of chromophores in condensed-phase environments, including multichromophore pigment–protein systems. However, due to the significant computational cost of computing spectral densities from first principles, requiring many thousands of excited-state calculations, most simulations of realistic systems rely on treating the environment as fixed-point charges. In this work, using a number of representative systems ranging from solvated chromophores to the photoactive yellow protein (PYP), we demonstrate that the quantum mechanical (QM) electronic polarization of the environment is key to obtaining accurate spectral densities and line shapes within the cumulant framework. We show that the QM environment can enhance or depress the coupling of fast chromophore degrees of freedom to the energy gap, altering the electronic–vibrational coupling and the resulting vibronic progressions in the absorption spectrum. In analyzing the physical origin of peaks in the spectral density, we identify vibrational modes that couple the electron and the hole as being particularly sensitive to the QM screening of the environment. For PYP, we reveal the need for careful determination of the appropriate QM region to obtain reliable spectral densities. Our findings suggest that the QM polarization of the environment can bemore » crucial not just for excitation energies but also for electronic–vibrational coupling in complex systems with implications for the correct modeling of linear and nonlinear optical spectroscopy in the condensed phase as well as energy transfer in pigment–protein complexes.« less

Authors:
 [1];  [1]; ORCiD logo [1]; ORCiD logo [1]
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  1. Univ. of California, Merced, CA (United States)
Publication Date:
Research Org.:
Univ. of California, Merced, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1594844
Grant/Contract Number:  
SC0019053
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 124; Journal Issue: 3; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Zuehlsdorff, Tim J., Hong, Hanbo, Shi, Liang, and Isborn, Christine M. Influence of Electronic Polarization on the Spectral Density. United States: N. p., 2019. Web. doi:10.1021/acs.jpcb.9b10250.
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Zuehlsdorff, Tim J., Hong, Hanbo, Shi, Liang, & Isborn, Christine M. Influence of Electronic Polarization on the Spectral Density. United States. https://doi.org/10.1021/acs.jpcb.9b10250
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Zuehlsdorff, Tim J., Hong, Hanbo, Shi, Liang, and Isborn, Christine M. Fri . "Influence of Electronic Polarization on the Spectral Density". United States. https://doi.org/10.1021/acs.jpcb.9b10250. https://www.osti.gov/servlets/purl/1594844.
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@article{osti_1594844,
title = {Influence of Electronic Polarization on the Spectral Density},
author = {Zuehlsdorff, Tim J. and Hong, Hanbo and Shi, Liang and Isborn, Christine M.},
abstractNote = {Accurate spectral densities are necessary for computing realistic exciton dynamics and nonlinear optical spectra of chromophores in condensed-phase environments, including multichromophore pigment–protein systems. However, due to the significant computational cost of computing spectral densities from first principles, requiring many thousands of excited-state calculations, most simulations of realistic systems rely on treating the environment as fixed-point charges. In this work, using a number of representative systems ranging from solvated chromophores to the photoactive yellow protein (PYP), we demonstrate that the quantum mechanical (QM) electronic polarization of the environment is key to obtaining accurate spectral densities and line shapes within the cumulant framework. We show that the QM environment can enhance or depress the coupling of fast chromophore degrees of freedom to the energy gap, altering the electronic–vibrational coupling and the resulting vibronic progressions in the absorption spectrum. In analyzing the physical origin of peaks in the spectral density, we identify vibrational modes that couple the electron and the hole as being particularly sensitive to the QM screening of the environment. For PYP, we reveal the need for careful determination of the appropriate QM region to obtain reliable spectral densities. Our findings suggest that the QM polarization of the environment can be crucial not just for excitation energies but also for electronic–vibrational coupling in complex systems with implications for the correct modeling of linear and nonlinear optical spectroscopy in the condensed phase as well as energy transfer in pigment–protein complexes.},
doi = {10.1021/acs.jpcb.9b10250},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 3,
volume = 124,
place = {United States},
year = {2019},
month = {12}
}
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