scholarly journals Erratum: “Surface hopping with a manifold of electronic states. III. Transients, broadening and the Marcus picture” [J. Chem. Phys. 142, 234106 (2015)]

2015 ◽  
Vol 143 (18) ◽  
pp. 189902
Author(s):  
Wenjie Dou ◽  
Abraham Nitzan ◽  
Joseph E. Subotnik
Keyword(s):  
Electronic States ◽  
Chem Phys ◽  
Surface Hopping

Surface hopping with a manifold of electronic states. III. Transients, broadening, and the Marcus picture

2015 ◽  
Vol 142 (23) ◽  
pp. 234106 ◽  
Author(s):  
Wenjie Dou ◽  
Abraham Nitzan ◽  
Joseph E. Subotnik
Keyword(s):  
Electronic States ◽  
Surface Hopping

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).

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