Influence of Vibronic Coupling on Ultrafast Singlet Fission in a Linear Terrylenediimide Dimer

2021 ◽  
Vol 143 (4) ◽  
pp. 2049-2058
Author(s):  
Jonathan D. Schultz ◽  
Jae Yoon Shin ◽  
Michelle Chen ◽  
James P. O’Connor ◽  
Ryan M. Young ◽  
...  
Keyword(s):  
Vibronic Coupling ◽  
Singlet Fission

scholarly journals Monte Carlo Wavefunction Approach to Singlet Fission Dynamics of Molecular Aggregates

Molecules ◽  
2019 ◽  
Vol 24 (3) ◽  
pp. 541 ◽  
Author(s):  
Masayoshi Nakano ◽  
Kenji Okada ◽  
Takanori Nagami ◽  
Takayoshi Tonami ◽  
Ryohei Kishi ◽  
...  
Keyword(s):  
Monte Carlo ◽  
High Performance ◽  
Vibronic Coupling ◽  
Computational Time ◽  
Quantum Master Equation ◽  
Quantum Dissipation ◽  
Molecular Aggregates ◽  
Singlet Fission ◽  
Time Step ◽  
Monte Carlo Wavefunction

We have developed a Monte Carlo wavefunction (MCWF) approach to the singlet fission (SF) dynamics of linear aggregate models composed of monomers with weak diradical character. As an example, the SF dynamics for a pentacene dimer model is investigated by considering the intermolecular electronic coupling and the vibronic coupling. By comparing with the results by the quantum master equation (QME) approach, we clarify the dependences of the MCWF results on the time step (Δt) and the number of MC trajectories (MC). The SF dynamics by the MCWF approach is found to quantitatively (within an error of 0.02% for SF rate and of 0.005% for double-triplet (TT) yield) reproduce that by the QME approach when using a sufficiently small Δt (~0.03 fs) and a sufficiently large MC (~105). The computational time (treq) in the MCWF approach also exhibits dramatic reduction with increasing the size of aggregates (N-mers) as compared to that in the QME approach, e.g., ~34 times faster at the 20-mer, and the size-dependence of treq shows significant reduction from N5.15 (QME) to N3.09 (MCWF). These results demonstrate the promising high performance of the MCWF approach to the SF dynamics in extended multiradical molecular aggregates including a large number of quantum dissipation, e.g., vibronic coupling, modes.

Vibronic coupling density analysis and quantum dynamics simulation for singlet fission in pentacene and its halogenated derivatives

2020 ◽  
Vol 153 (13) ◽  
pp. 134302
Author(s):  
Takanori Nagami ◽  
Takayoshi Tonami ◽  
Kenji Okada ◽  
Wataru Yoshida ◽  
Hajime Miyamoto ◽  
...  
Keyword(s):  
Quantum Dynamics ◽  
Vibronic Coupling ◽  
Dynamics Simulation ◽  
Singlet Fission ◽  
Density Analysis

Singlet Fission Driven by Anisotropic Vibronic Coupling in Single-Crystalline Pentacene

2021 ◽  
pp. 3142-3150
Author(s):  
Gang-Hua Deng ◽  
Yuqin Qian ◽  
Xia Li ◽  
Tong Zhang ◽  
Wei Jiang ◽  
...  
Keyword(s):  
Vibronic Coupling ◽  
Singlet Fission ◽  
Single Crystalline

Designs of Singlet Fission Chromophores with a Diazadiaborine Framework

2020 ◽  
Author(s):  
Ekadashi Pradhan ◽  
Jordan N. Bentley ◽  
Christopher B. Caputo ◽  
Tao Zeng
Keyword(s):  
Computational Chemistry ◽  
Singlet Fission ◽  
Diradical Character

This is a computational chemistry study in designing singlet fission chromophores based on a diazadiborine framework. Substitutions and additions are proposed to enhance diradical character of the diazadiborine so that the designed molecules satisfy the two energy criteria for singlet fission. Synthesizability of the designed molecules is discussed.

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