Simulation of the photodeactivation of formamide in the nO-π∗ and π-π∗ states: An ab initio on-the-fly surface-hopping dynamics study

2007 ◽  
Vol 127 (23) ◽  
pp. 234303 ◽  
Author(s):  
Ivana Antol ◽  
Mirjana Eckert-Maksić ◽  
Mario Barbatti ◽  
Hans Lischka
Keyword(s):  
Ab Initio ◽  
Surface Hopping

scholarly journals Ab-initio surface hopping and multiphoton ionisation study of the photodissociation dynamics of CS2

2017 ◽  
Vol 683 ◽  
pp. 383-388 ◽  
Author(s):  
Darren Bellshaw ◽  
Daniel A. Horke ◽  
Adam D. Smith ◽  
Hannah M. Watts ◽  
Edward Jager ◽  
...  
Keyword(s):  
Ab Initio ◽  
Surface Hopping

The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems

2007 ◽  
Vol 190 (2-3) ◽  
pp. 228-240 ◽  
Author(s):  
Mario Barbatti ◽  
Giovanni Granucci ◽  
Maurizio Persico ◽  
Matthias Ruckenbauer ◽  
Mario Vazdar ◽  
...  
Keyword(s):  
Ab Initio ◽  
Program System ◽  
Surface Hopping ◽  
Ab Initio Simulation

Nonadiabatic Ab Initio Surface-Hopping Dynamics Calculation in a Grid Environment – First Experiences

2007 ◽  
pp. 281-294 ◽  
Author(s):  
Matthias Ruckenbauer ◽  
Ivona Brandic ◽  
Siegfried Benkner ◽  
Wilfried Gansterer ◽  
Osvaldo Gervasi ◽  
...  
Keyword(s):  
Ab Initio ◽  
Grid Environment ◽  
Surface Hopping ◽  
Dynamics Calculation

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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