Accurate simulation of spectroscopic signatures of cavity-assisted, conical-intersection-controlled singlet fission processes
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 t...
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| Main Authors: | , , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
2022
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/157795 |
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| Institution: | Nanyang Technological University |
| Language: | English |
| Summary: | 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. |
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