Non-adiabatic transitions in a tilted conical intersection

2019 ◽  
Vol 60 (4) ◽  
pp. 042104
Author(s):  
Chieh-Lei Wong
Keyword(s):  
Conical Intersection ◽  
Adiabatic Transitions

scholarly journals Enhancement of strong-field multiple ionization in the vicinity of the conical intersection in 1,3-cyclohexadiene ring opening

2013 ◽  
Vol 139 (18) ◽  
pp. 184309 ◽  
Author(s):  
Vladimir S. Petrovic ◽  
Sebastian Schorb ◽  
Jaehee Kim ◽  
James White ◽  
James P. Cryan ◽  
...  
Keyword(s):  
Ring Opening ◽  
Strong Field ◽  
Conical Intersection ◽  
Multiple Ionization

scholarly journals Comparison of the Performances of Different Computational Methods to Calculate the Electrochemical Stability of Selected Ionic Liquids

Materials ◽  
2021 ◽  
Vol 14 (12) ◽  
pp. 3221
Author(s):  
Annalisa Paolone ◽  
Sergio Brutti
Keyword(s):  
Ionic Liquids ◽  
Density Functional ◽  
Quantitative Agreement ◽  
Electrochemical Stability ◽  
Functional Theory ◽  
Molecular Systems ◽  
Reduction Potentials ◽  
Adiabatic Transitions ◽  
Alkyl Ammonium ◽  
Transition Scheme

The electrochemical stability windows (ESW) of selected ionic liquids have been calculated by comparing different computational approaches previously suggested in the literature. The molecular systems under study are based on di-alkyl imidazolium and tetra-alkyl ammonium cations coupled with two different imide anions (namely, bis-fluorosulfonyl imide and bis-trifluoromethyl sulfonyl imide), for which an experimental investigation of the ESW is available. Thermodynamic oxidation and reduction potentials have here been estimated by different models based on calculations either on single ions or on ionic couples. Various Density Functional Theory (DFT) functionals (MP2, B3LYP, B3LYP including a polarizable medium and empirical dispersion forces) were exploited. Both vertical and adiabatic transitions between the starting states and the oxidized or reduced states were considered. The approach based on calculations on ionic couples is not able to reproduce the experimental data, whatever the used DFT functional. The best quantitative agreement is obtained by calculations on single ions when the MP2 functional in vacuum is considered and the transitions between differently charged states are vertical (purely electronic without the relaxation of the structure). The B3LYP functional underestimates the ESW. The inclusion of a polar medium excessively widens the ESW, while a large shrinkage of the ESW is obtained by adopting an adiabatic transition scheme instead of a vertical transition one.

Wave Packet Dynamics in the Presence of a Conical Intersection

1997 ◽  
Vol 101 (19) ◽  
pp. 3454-3460 ◽  
Author(s):  
Paola Cattaneo ◽  
Maurizio Persico
Keyword(s):  
Wave Packet ◽  
Conical Intersection ◽  
Wave Packet Dynamics

Quantum dynamics of a model system with a conical intersection

1997 ◽  
Vol 106 (3) ◽  
pp. 934-941 ◽  
Author(s):  
Alessandro Ferretti ◽  
Alessandro Lami ◽  
Giovanni Villani
Keyword(s):  
Quantum Dynamics ◽  
Model System ◽  
Conical Intersection
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