Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 153, Issue 19, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/5.0031435
Keywords
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Funding
- Singapore Ministry of Education Academic Research Fund Tier 1 [RG190/18, MOE2019-T2-1-085]
- Hangzhou Dianzi University
- Natural Science Foundation of Zhejiang Province [LY18A040005]
- Graduate Scientific Research Foundation of Hangzhou Dianzi University
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Finite-temperature dynamics of singlet fission in crystalline rubrene is investigated by utilizing the Dirac-Frenkel time-dependent variational method in combination with multiple Davydov D-2 trial states. To probe temperature effects on the singlet fission process mediated by a conical intersection, the variational method is extended to include number state propagation with thermally averaged Boltzmann distribution as initialization. This allows us to simulate two-dimensional electronic spectroscopic signals of two-mode and three-mode models of crystalline rubrene in the temperature range from 0 K to 300 K. It is demonstrated that an elevated temperature facilitates excitonic population transfer and accelerates the singlet fission process. In addition, increasing temperature leads to dramatic changes in two-dimensional spectra, thanks to temperature-dependent electronic dephasing and to an increased number of system eigenstates amenable to spectroscopic probing.
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