Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes

2015 ◽  
Vol 142 (8) ◽  
pp. 084109 ◽  
Author(s):  
Wenjun Ouyang ◽  
Wenjie Dou ◽  
Joseph E. Subotnik
Keyword(s):  
Electronic States ◽  
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).

Photoisomerization-mechanism-associated excited-state hydrogen transfer in 2′-hydroxychalcone revealed by on-the-fly trajectory surface-hopping molecular dynamics simulation

2021 ◽  
Vol 23 (7) ◽  
pp. 4300-4310
Author(s):  
Ying Hu ◽  
Ling Yue ◽  
Feng Long Gu ◽  
Chaoyuan Zhu
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulation ◽  
Hydrogen Transfer ◽  
Energy Surface ◽  
Electronic States ◽  
Dynamics Simulation ◽  
Conical Intersection ◽  
Surface Hopping ◽  
Surface Profiles

Potential energy surface profiles for the excited-state hydrogen transfer of 2′-hydroxychalcone in terms of a complicated conical intersection network from four low-lying singlet electronic states.

Integration of Core-Edge Spectroscopy Methods for the Study of Polymers

1996 ◽  
Vol 54 ◽  
pp. 154-155
Author(s):  
E. G. Rightor
Keyword(s):  
Excited State ◽  
Polymer Blends ◽  
Gas Phase ◽  
Spatial Resolution ◽  
High Spatial Resolution ◽  
Electronic States ◽  
Core Electron ◽  
Bulk Solids ◽  
Development Application

Core edge spectroscopy methods are versatile tools for investigating a wide variety of materials. They can be used to probe the electronic states of materials in bulk solids, on surfaces, or in the gas phase. This family of methods involves promoting an inner shell (core) electron to an excited state and recording either the primary excitation or secondary decay of the excited state. The techniques are complimentary and have different strengths and limitations for studying challenging aspects of materials. The need to identify components in polymers or polymer blends at high spatial resolution has driven development, application, and integration of results from several of these methods.

Electronic States near the Fermi Level in the Antiferromagnetic and Ferromagnetic Spinels of Zn 1− x Cu x Cr 2 Se 4 ; 0.0 ≤ x ≤ 1.0

2002 ◽  
Vol 75 (4-5) ◽  
pp. 359-371
Author(s):  
M. Hidaka ◽  
N. Tokiwa ◽  
M. Yoshimura ◽  
H. Fujii ◽  
Jae-Young Choi ◽  
...  
Keyword(s):  
Fermi Level ◽  
Electronic States

Electronic states of the Cs+ ion

1997 ◽  
Vol 94 ◽  
pp. 1794-1801 ◽  
Author(s):  
C Destandau ◽  
G Chambaud ◽  
P Rosmus
Keyword(s):  
Electronic States
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