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Vibrational dynamics of liquid water in an external electric field.
- Source :
-
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2023 May 17; Vol. 25 (19), pp. 13442-13451. Date of Electronic Publication: 2023 May 17. - Publication Year :
- 2023
-
Abstract
- In our present study, we have investigated the effects of an externally applied static electric field on the vibrational dynamics of liquid water (D <subscript>2</subscript> O) using ab initio molecular dynamics. The rate of vibrational spectral diffusion is obtained from simulated two-dimensional infrared spectra, three-pulse photon echo intensity, and frequency correlation functions and distributions. We find that the static vibrational frequency distribution undergoes a redshift of 90 cm <superscript>-1</superscript> whereas the overall vibrational dynamics get slower with the relaxation time constant to be around 4.9 ps. Thus we infer that the local hydrogen bond network tends to reorganize in the presence of an external field with an increase in local structural order as evident from the overall slower vibrational dynamics and reduced molar entropy.
Details
- Language :
- English
- ISSN :
- 1463-9084
- Volume :
- 25
- Issue :
- 19
- Database :
- MEDLINE
- Journal :
- Physical chemistry chemical physics : PCCP
- Publication Type :
- Academic Journal
- Accession number :
- 37092187
- Full Text :
- https://doi.org/10.1039/d3cp01128c