Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/157795
Title: Accurate simulation of spectroscopic signatures of cavity-assisted, conical-intersection-controlled singlet fission processes
Authors: Sun, Kewei
Gelin, Maxim F.
Zhao, Yang
Keywords: Science::Chemistry::Physical chemistry
Issue Date: 2022
Source: Sun, K., Gelin, M. F. & Zhao, Y. (2022). Accurate simulation of spectroscopic signatures of cavity-assisted, conical-intersection-controlled singlet fission processes. Journal of Physical Chemistry Letters, 13, 4280-4288. https://dx.doi.org/10.1021/acs.jpclett.2c00989
Project: 2018-T1-002-175
2020-T1-002-075
RG190/18
RG87/20
Journal: Journal of Physical Chemistry Letters
Abstract: A numerically accurate, fully quantum methodology has been developed for the simulation of the dynamics and nonlinear spectroscopic signals of cavity-assisted, conical-intersection-controlled singlet fission systems. The methodology is capable of handling several molecular systems strongly coupled to the photonic mode of the cavity and treats the intrinsic conical intersection and cavity-induced polaritonic conical intersections in a numerically exact manner. Contributions of higher-lying molecular electronic states are accounted for comprehensively. The intriguing process of cavity-modified fission dynamics, including all of its electronic, vibrational, and photonic degrees of freedom, together with its two-dimensional spectroscopic manifestation, is simulated for two rubrene dimers strongly coupled to the cavity mode.
URI: https://hdl.handle.net/10356/157795
ISSN: 1948-7185
DOI: 10.1021/acs.jpclett.2c00989
Rights: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry Letters, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpclett.2c00989.
Fulltext Permission: embargo_20230513
Fulltext Availability: With Fulltext
Appears in Collections:MSE Journal Articles

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