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|Title:||Accurate simulation of spectroscopic signatures of cavity-assisted, conical-intersection-controlled singlet fission processes||Authors:||Sun, Kewei
Gelin, Maxim F.
|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
|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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