scholarly journals Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states

2014 ◽  
Vol 140 (13) ◽  
pp. 134306 ◽  
Author(s):  
Kristina D. Closser ◽  
Oliver Gessner ◽  
Martin Head-Gordon
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Excited States ◽  
Ab Initio Molecular Dynamics ◽  
Electronically Excited States ◽  
Helium Clusters ◽  
Electronically Excited

scholarly journals AN AB INITIO STUDY OF ELECTRONICALLY EXCITED STATES OF SiN AND SO

2021 ◽  
Author(s):  
Gap-Sue Kim ◽  
Sergei Yurchenko ◽  
Mikhail Semenov ◽  
Wilfrid Somogyi ◽  
Nicholas Clark ◽  
...  
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Electronically Excited States ◽  
Electronically Excited

The structure and vertical excitation energies of the chlorothioformyl radical, ClCS: implications for the photofragmentation of thiophosgene

1993 ◽  
Vol 71 (1) ◽  
pp. 112-117 ◽  
Author(s):  
M. Hachey ◽  
F. Grein ◽  
R. P. Steer
Keyword(s):  
Energy Level ◽  
Ab Initio ◽  
Excited States ◽  
Ground State ◽  
Excited Electronic State ◽  
Excitation Energies ◽  
Electronically Excited States ◽  
Vertical Excitation ◽  
Electronically Excited ◽  
Vertical Excitation Energies

Ab initio CI studies have been performed to determine the geometry of the ground and first electronically excited states of the chlorothioformyl radical, ClCS, and the vertical excitation energies of its ten lowest doublet states and two lowest quartet states. The results are used to construct a more complete energy level correlation diagram for the photofragmentation of Cl2CS. The lowest excited electronic state of ClCS lies only 0.79 eV (adiabatic) above the ground state. Its discovery indicates that the results of previous photofragmentation experiments may need to be reinterpreted.

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