Temperature effects on singlet fission dynamics mediated by a conical intersection

The Journal of Chemical Physics
Kewei SunYang Zhao

Abstract

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 D2 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.

References

Nov 1, 1994·Physical Review. a·P DomokosJ Janszky
Nov 9, 2010·Chemical Reviews·Millicent B Smith, Josef Michl
Sep 21, 2013·The Journal of Chemical Physics·Thanh Duc HuynhYang Zhao
Aug 13, 2015·The Journal of Physical Chemistry Letters·Lipeng ChenYoshitaka Tanimura
Aug 25, 2015·The Journal of Chemical Physics·Jindřich KrčmářWolfgang Domcke
May 1, 2007·Journal of Chemical Theory and Computation·Raffaele BorrelliAndrea Peluso
Aug 23, 2016·The Journal of Physical Chemistry Letters·Hong-Guang DuanMichael Thorwart
Apr 8, 2017·The Journal of Chemical Physics·Lu WangYang Zhao
Aug 16, 2017·The Journal of Chemical Physics·Arend G Dijkstra, Valentyn I Prokhorenko
Aug 24, 2017·The Journal of Chemical Physics·Da-Long QiMichael Thorwart
Sep 25, 2017·Nature Chemistry·Kiyoshi MiyataYoshiyasu Matsumoto
Dec 10, 2017·The Journal of Chemical Physics·Lipeng Chen, Yang Zhao
Apr 13, 2018·Chemical Reviews·David Casanova
Feb 6, 2019·Chemical Reviews·Kiyoshi MiyataX-Y Zhu
May 10, 2019·The Journal of Physical Chemistry Letters·Maxim F GelinWolfgang Domcke
Sep 20, 2020·Science Advances·Hong-Guang DuanR J Dwayne Miller

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