Hidden crossings and non-adiabatic transitions between rotational states of H2O in a slow varying external field

1998 ◽  
Vol 249 (1-2) ◽  
pp. 74-76 ◽  
Author(s):  
E.A. Solov'ev
2018 ◽  
Vol 2018 (3) ◽  
pp. 147-155
Author(s):  
M.M. Rakhmatullaev ◽  
M.A. Rasulova

2021 ◽  
Vol 917 ◽  
Author(s):  
Sudip Shyam ◽  
Pranab Kumar Mondal ◽  
Balkrishna Mehta

Abstract


Materials ◽  
2021 ◽  
Vol 14 (12) ◽  
pp. 3221
Author(s):  
Annalisa Paolone ◽  
Sergio Brutti

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.


2021 ◽  
Vol 103 (4) ◽  
Author(s):  
Q. Guan ◽  
Simon L. Cornish ◽  
S. Kotochigova

2021 ◽  
Vol 2 (1) ◽  
Author(s):  
Mónica Graf ◽  
Jorge Íñiguez

AbstractThe electrocaloric effect, that is, the temperature change experienced by an insulator upon application of an electric field, offers promising ecofriendly alternatives to refrigeration. However, the theoretical treatments of this response are mostly case specific and lack a unified picture revealing the similarities and differences among the various known effects. Here, we show that the electrocaloric effect lends itself to a straightforward interpretation when expressed as a Taylor series in the external field. Our formalism explains in a unified and simple way the most notable small-field effects reported in the literature, namely the so-called normal and inverse electrocaloric responses, corresponding to an increase or decrease of temperature under applied field, as usually found in ferroelectrics or antiferroelectrics, respectively. This helps us to clarify their physical interpretation. We then discuss in detail atomistic simulations for the prototype ferroelectric PbTiO3, explicitly evaluating subtle predictions of the theory, such as the occurrence of competing contributions to the electrocaloric response.


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