Ab initio spectroscopy of water under electric fields.

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".

• Publication year

  2019

• Venue

  Physical Chemistry, Chemical Physics - PCCP

• Publication date

  2019-10-02

• Fields of study

  Medicine, Physics, Chemistry

• Identifiers
  DOI 10.1039/c9cp03101dPMID 31368466
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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