scholarly journals Non-adiabatic transitions in the reaction of fluorine with methane

2020 ◽  
Vol 152 (23) ◽  
pp. 231102 ◽  
Author(s):  
Bin Zhao ◽  
Uwe Manthe
Keyword(s):  
Adiabatic Transitions

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.

scholarly journals Quantum Control Using Diabatic and Adiabatic Transitions

2007 ◽  
Author(s):  
D. A. Wisniacki ◽  
G. E. Murgida ◽  
P. I. Tamborenea ◽  
Theodore E. Simos ◽  
George Maroulis
Keyword(s):  
Quantum Control ◽  
Adiabatic Transitions

scholarly journals Ultrafast dynamics in polycyclic aromatic hydrocarbons: the key case of conical intersections at higher excited states and their role in the photophysics of phenanthrene monomer

2019 ◽  
Vol 21 (31) ◽  
pp. 16981-16988 ◽  
Author(s):  
M. Nazari ◽  
C. D. Bösch ◽  
A. Rondi ◽  
A. Francés-Monerris ◽  
M. Marazzi ◽  
...  
Keyword(s):  
Excited State ◽  
Excited States ◽  
Aromatic Hydrocarbons ◽  
Ultrafast Dynamics ◽  
Simultaneous Presence ◽  
Conical Intersections ◽  
Polycyclic Aromatic ◽  
Adiabatic Transitions ◽  
Proper Interpretation ◽  
Higher Excited States

Proper interpretation of phenanthrene's and similar PAHs’ photocycle relies on two higher excited state relaxations due to the simultaneous presence of non-adiabatic and adiabatic transitions.

scholarly journals Non-adiabatic transitions between first tier ion-pair states of I2 induced by collisions with Ar atoms

2015 ◽  
Vol 462 ◽  
pp. 3-11 ◽  
Author(s):  
M.E. Akopyan ◽  
V.V. Baturo ◽  
S.S. Lukashov ◽  
S.A. Poretsky ◽  
A.M. Pravilov
Keyword(s):  
Ion Pair ◽  
Adiabatic Transitions
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