Performance of TDDFT with and without spin-flip in trajectory surface hopping dynamics: cis–trans azobenzene photoisomerization

2018 ◽  
Vol 20 (37) ◽  
pp. 24123-24139 ◽  
Author(s):  
Ling Yue ◽  
Yajun Liu ◽  
Chaoyuan Zhu
Keyword(s):  
Quantum Yields ◽  
Surface Hopping ◽  
Spin Flip ◽  
Trans Azobenzene

Quantum yields simulated by LR-TDDFT and SF-TDDFT methods for azobenzene photoisomerizations.

Probing the π → π* photoisomerization mechanism of trans-azobenzene by multi-state ab initio on-the-fly trajectory dynamics simulations

2018 ◽  
Vol 20 (37) ◽  
pp. 23885-23897 ◽  
Author(s):  
Chao Xu ◽  
Le Yu ◽  
Feng Long Gu ◽  
Chaoyuan Zhu
Keyword(s):  
Ab Initio ◽  
Electronic States ◽  
Quantum Level ◽  
Surface Hopping ◽  
Trajectory Dynamics ◽  
Dynamics Simulations ◽  
Trans Azobenzene

Global nonadiabatic switching on-the-fly trajectory surface hopping simulations at the 5SA-CASSCF(6,6)/6-31G quantum level have been employed to probe the photoisomerization mechanism of trans-azobenzene upon ππ* excitation within four coupled singlet low-lying electronic states (S0, S1, S2, and S3).

Spectres de vibration du trans-azobenzène et de quelques dérivés isotopiques

1972 ◽  
Vol 69 ◽  
pp. 291-298 ◽  
Author(s):  
Alain Gruger ◽  
Nicole Le Calvé ◽  
Pierre Dizabo ◽  
Joëlle Fillaux
Keyword(s):  
Trans Azobenzene

Highly Luminescent 4-Pyridyl-Extended Dithieno[3,2-b:2′,3′-d]phospholes

2020 ◽  
Author(s):  
Thomas Baumgartner ◽  
Paul Demay-Drouhard
Keyword(s):  
Electrochemical Properties ◽  
Quantum Yields

The unexpectedly challenging synthesis of 4-pyridyl-extended dithienophospholes is reported. The optical and electrochemical properties of the phosphoryl-bridged species were studied experimentally and computationally, and their properties compared to their non-<i>P</i>-bridged congeners. The 4-pyridyl-extended dithieno-phospholes display quantitative luminescence quantum yields in solution.<br><br>

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