Electronically Excited Solute Described by RISM Approach Coupled with Multireference Perturbation Theory: Vertical Excitation Energies of Bioimaging Probes

2018 ◽  
Vol 14 (11) ◽  
pp. 5673-5679 ◽  
Author(s):  
Ryosuke Y. Shimizu ◽  
Takeshi Yanai ◽  
Yuki Kurashige ◽  
Daisuke Yokogawa
Keyword(s):  
Perturbation Theory ◽  
Excitation Energies ◽  
Multireference Perturbation Theory ◽  
Vertical Excitation ◽  
Electronically Excited ◽  
Vertical Excitation Energies

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.

Zero point corrections to vertical excitation energies

1998 ◽  
Vol 285 (3-4) ◽  
pp. 155-159 ◽  
Author(s):  
Ernest R. Davidson ◽  
Andrzej A. Jarzęcki
Keyword(s):  
Zero Point ◽  
Excitation Energies ◽  
Vertical Excitation ◽  
Vertical Excitation Energies
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