Dynamics of Electronic States and Spin−Flip for Photodissociation of Dihalogens in Matrices:  Experiment and Semiclassical Surface-Hopping and Quantum Model Simulations for F2and ClF in Solid Ar†

2007 ◽  
Vol 111 (38) ◽  
pp. 9573-9585 ◽  
Author(s):  
M. Bargheer ◽  
A. Cohen ◽  
R. B. Gerber ◽  
M. Gühr ◽  
M. V. Korolkov ◽  
...  
Keyword(s):  
Electronic States ◽  
Quantum Model ◽  
Surface Hopping ◽  
Model Simulations ◽  
Spin Flip

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

scholarly journals A Tomographic Investigation of Variations in the Excited State Populations of E x B Discharges

1990 ◽  
Vol 43 (6) ◽  
pp. 779 ◽  
Author(s):  
AM Garvie ◽  
MJ Brennan
Keyword(s):  
Spatial Distribution ◽  
Excited States ◽  
Molecular Nitrogen ◽  
Electronic States ◽  
Photon Flux ◽  
Model Simulations ◽  
Townsend Discharge ◽  
Threshold Energies ◽  
Reconstructive Tomography ◽  
Made In

A comparison of the spatial distribution of emissions from two molecular nitrogen electronic states of markedly different threshold energies has been made in a non self-sustained Townsend discharge in an ExB field. The spatial mapping has been performed using a combination of the 'photon flux' technique and reconstructive tomography. Observed differences in the spatial distribution of the two excited states are interpreted in terms of the gradient expansion of the energy distribution function. Comparisons made with the results of two-model simulations confirm this interpretation.

Quantum model simulations of attosecond electron diffraction

2010 ◽  
Vol 53 (6) ◽  
pp. 987-1004 ◽  
Author(s):  
Peter Baum ◽  
Jörn Manz ◽  
Axel Schild
Keyword(s):  
Electron Diffraction ◽  
Quantum Model ◽  
Model Simulations

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).

scholarly journals Critical role of intermediate electronic states for spin-flip processes in charge-transfer-type organic molecules with multiple donors and acceptors

2019 ◽  
Vol 18 (10) ◽  
pp. 1084-1090 ◽  
Author(s):  
Hiroki Noda ◽  
Xian-Kai Chen ◽  
Hajime Nakanotani ◽  
Takuya Hosokai ◽  
Momoka Miyajima ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Organic Molecules ◽  
Critical Role ◽  
Electronic States ◽  
Spin Flip ◽  
Multiple Donors

Optical resolution of oriented enantiomers via photodissociation: quantum model simulations for H2POSD

2005 ◽  
Vol 7 (24) ◽  
pp. 4096 ◽  
Author(s):  
Leticia González ◽  
Jörn Manz ◽  
Burkhard Schmidt ◽  
Mohamed F. Shibl
Keyword(s):  
Optical Resolution ◽  
Quantum Model ◽  
Model Simulations
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