Nuclear quantum effects on the vibrational dynamics of liquid water
Ojha D, Henao A, Kühne TD (2018)
Publication Type: Journal article
Publication year: 2018
Journal
Book Volume: 148
Article Number: 102328
Journal Issue: 10
DOI: 10.1063/1.5005500
Abstract
Based on quantum-mechanical path-integral molecular dynamics simulations, the impact of nuclear quantum effects on the vibrational and hydrogen bond dynamics in liquid water is investigated. The instantaneous fluctuations in the frequencies of the O-H stretch modes are calculated using the wavelet method of time-series analysis, while the time scales of the vibrational spectral diffusion are determined from frequency-time correlation functions, joint probability distributions, and the slope of three-pulse photon echo. We find that the inclusion of nuclear quantum effects leads not only to a redshift of the vibrational frequency distribution by around 130 cm-1 but also to an acceleration of the vibrational dynamics by as much as 30%. In addition, quantum fluctuations also entail a significantly faster decay of correlation in the initial diffusive regime, which is in agreement with recent vibrational echo experiments.
Involved external institutions
Germany (DE)How to cite
APA:
Ojha, D., Henao, A., & Kühne, T.D. (2018). Nuclear quantum effects on the vibrational dynamics of liquid water. Journal of Chemical Physics, 148(10). https://doi.org/10.1063/1.5005500
MLA:
Ojha, Deepak, Andres Henao, and Thomas D. Kühne. "Nuclear quantum effects on the vibrational dynamics of liquid water." Journal of Chemical Physics 148.10 (2018).
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