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© 2019. This work is licensed under https://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.

Abstract

In practice, we reduced the number of possible states by restricting the search to those with a uniformly distributed dipole moment. [...]the hydrogen atoms were disordered, and the water molecules were linked by hydrogen bonds (H-bonds) to form a clathrate structure as shown in Figure 1. The geometry optimization was performed under zero pressure. Because RPBE slightly underestimates H-bond interactions, the density of the calculated crystal was 0.77 g/cm2, 5% lower than the experimental value. [...]we used these three simulated spectra as reference data for the INS, Raman, and IR experiments. Because of the wide range of spectral intensities of Raman and IR, Figure 2 presents four sections of each of the spectra separately for comparison, on appropriately adjusted intensity scales. According to our investigations, in such a local structure, when the central molecule vibrates along its angle bisector, the four connected H-bonds oscillate simultaneously to yield a four-bond mode.

Details

Title
Investigations of the Hydrogen Bonds and Vibrational Spectra of Clathrate Ice XVI
Author
Wang, Ze-Ren; Xu-Liang, Zhu; Lu, Jiang; Zhang, Kai; Hui-Wen, Luo; Gu, Yue; Zhang, Peng
Publication year
2019
Publication date
2019
Publisher
MDPI AG
e-ISSN
19961944
Source type
Scholarly Journal
Language of publication
English
ProQuest document ID
2332270168
Copyright
© 2019. This work is licensed under https://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.