On the Hydrogen Bond Strength and Vibrational Spectroscopy of Liquid Water
Ojha D, Karhan K, Kühne TD (2018)
Publication Type: Journal article
Publication year: 2018
Journal
Book Volume: 8
Article Number: 16888
Journal Issue: 1
DOI: 10.1038/s41598-018-35357-9
Abstract
In the present work, we introduce two new metrics i.e. hydrogen-bond strength and charge-transfer between the donor/acceptor water molecules as a measure of hydrogen-bond rearrangement dynamics. Further, we also employ a simple model based on energy flux through the donor-acceptor water pairs to quantify the extent of the local hydrogen-bond network reorganization. Most importantly, we report a linear relationship between the OH stretch frequency and the charge and energy transfer through donor-acceptor water pairs. We demonstrate that the vibrational frequency fluctuations, which are used to determine third-order non-linear spectroscopic observables like the short-time slope of three pulse photon echo, can be used as an analog of the fluctuations in the hydrogen-bond strength and charge-transfer. The timescales obtained from our hydrogen-bond strength correlation and charge-transfer correlation decay are in excellent agreement with the computed frequency-time correlation function, as well as with recent vibrational echo experiments.
Involved external institutions
Germany (DE)How to cite
APA:
Ojha, D., Karhan, K., & Kühne, T.D. (2018). On the Hydrogen Bond Strength and Vibrational Spectroscopy of Liquid Water. Scientific Reports, 8(1). https://doi.org/10.1038/s41598-018-35357-9
MLA:
Ojha, Deepak, Kristof Karhan, and Thomas D. Kühne. "On the Hydrogen Bond Strength and Vibrational Spectroscopy of Liquid Water." Scientific Reports 8.1 (2018).
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