Ab initio spectroscopy of water under electric fields

Physical Chemistry Chemical Physics : PCCP
Giuseppe CassoneFranz Saija

Abstract

Whereas a broad range of literature exists on the spectroscopy of water in disparate conditions, infrared (IR) and Raman spectra of water subjected to electric fields have never extensively been investigated so far. Based on ab initio molecular dynamics simulations, here we present IR and Raman spectra of bulk liquid water under the effect of static electric fields. A contraction of the entire frequency range is recorded upon increasing the field intensity both in the IR and in the Raman spectra. Whilst the OH stretching band is progressively shifted toward lower frequencies - indicating a field-induced strengthening of the H-bond network - all the other bands are up-shifted by the field. Furthermore, an evident modification of the librational mode band appears in all the spectra. Finally, the order-maker action of the field emerges also from the increase of the water orientational tetrahedral order. Upon field exposure, the water structure becomes more "ice like".

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Citations

Feb 28, 2020·Physical Chemistry Chemical Physics : PCCP·Riccardo Dettori, Davide Donadio
Feb 28, 2020·Physical Chemistry Chemical Physics : PCCP·Fabrizio CreazzoMarie-Pierre Gaigeot
Mar 10, 2020·Physical Chemistry Chemical Physics : PCCP·Yiwei ZhangDamien Laage
May 3, 2020·The Journal of Chemical Physics·M BrehmB Kirchner
May 8, 2020·Physical Chemistry Chemical Physics : PCCP·Grace M SommersRoberto Car
Nov 7, 2019·Physical Chemistry Chemical Physics : PCCP·Peter WeiglThomas Blochowicz
Jul 30, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Giuseppe CassoneFranz Saija
Mar 4, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Ilya G Shenderovich, Gleb S Denisov
Dec 12, 2020·The Journal of Physical Chemistry. a·Viviana Mollica NardoSebastiano Trusso
Aug 28, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Ilya G Shenderovich, Gleb S Denisov

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