scholarly journals Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states

2016 ◽  
Vol 144 (15) ◽  
pp. 154104 ◽  
Author(s):  
J. A. Bjorgaard ◽  
K. A. Velizhanin ◽  
S. Tretiak
Keyword(s):  
Molecular Dynamics ◽  
Solvent Effects ◽  
Electronic States ◽  
Excited Electronic States

Dynamics and spectroscopy of CH2OO excited electronic states

2016 ◽  
Vol 18 (16) ◽  
pp. 10941-10946 ◽  
Author(s):  
Jaroslaw Kalinowski ◽  
Elizabeth S. Foreman ◽  
Kara M. Kapnas ◽  
Craig Murray ◽  
Markku Räsänen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Electronic Excitation ◽  
Electronic States ◽  
Excited Electronic States ◽  
High Level

Ab initio molecular dynamics with a high level of theory is used to explore the fate of a Criegee intermediate after an initial electronic excitation. Results are confronted with experiments.

scholarly journals Unveiling the role of upper excited electronic states in the photochemistry and laser performance of anti-B18H22

2020 ◽  
Vol 8 (37) ◽  
pp. 12806-12818 ◽  
Author(s):  
Luis Cerdán ◽  
Antonio Francés-Monerris ◽  
Daniel Roca-Sanjuán ◽  
Jonathan Bould ◽  
Jiří Dolanský ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Electronic State ◽  
Theoretical Approach ◽  
Excited Electronic State ◽  
Electronic States ◽  
Excited Electronic States ◽  
Laser Performance ◽  
Highly Efficient

Using the first laser borane, anti-B18H22, as a case study, our combined experimental and theoretical approach unravels the photophyscial and photochemical molecular dynamics of a highly efficient luminophore in an excited electronic state.

Reactions of ions in excited electronic states: (CO+⋅) *+CO→C2O+⋅+CO

1975 ◽  
Vol 63 (8) ◽  
pp. 3656-3660 ◽  
Author(s):  
Michael T. Bowers ◽  
Marian Chau ◽  
Paul R. Kemper
Keyword(s):  
Electronic States ◽  
Excited Electronic States
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