Vibrational modes of hydrogens in the proton ordered phase XI of ice: Raman spectra above 400 cm(-1)

The Journal of Chemical Physics
Takeshi Shigenari, Kohji Abe

Abstract

Polarized Raman spectra of the proton ordered phase of ice Ih, i.e., ice XI, were measured above 400 cm(-1) in the range of librational, bending, and stretching vibrations. Vibrational modes in ice XI, of which symmetry is C(2v) (12)(Cmc2(1)), were discussed from the group theoretical point of view. In the librational mode spectra below 1200 cm(-1), several new peaks and clear polarization dependencies were observed. Assignments of the librational modes agree reasonably well with the recent MD calculations by Iwano et al. (J. Phys. Soc. Jpn. 79, 063601 (2010)). In contrast, the spectra for bands above 1200 cm(-1) show no distinct polarization dependencies and the spectra resemble those in ice Ih. In ice XI, however, fine structure composed of several weak peaks appear on the broad bending and the combination band. No direct evidence of the LO-TO splitting of the ν(3) anti-symmetric stretching mode was obtained. It is contrary to the case of the translational modes Abe and Shigenari (J. Chem. Phys. 134, 104506 (2011)). Present results suggest that the influence of the proton ordering in ice XI is weaker than the effect of inter- and intra-molecular couplings in the stretching vibrations of ice Ih.

References

Feb 26, 2009·The Journal of Chemical Physics·Alessandro ErbaCesare Pisani
Nov 18, 2009·The Journal of Chemical Physics·Jean-Joseph Max, Camille Chapados
Mar 17, 2011·The Journal of Chemical Physics·Kohji Abe, Takeshi Shigenari

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Citations

Oct 4, 2016·The Journal of Physical Chemistry. B·Yuan Liu, Lars Ojamäe
Dec 3, 2016·Physical Chemistry Chemical Physics : PCCP·Jonathan F D LiljebladEric C Tyrode
Jul 5, 2016·Scientific Reports·Peng ZhangZheng-Wen Ding
Jan 5, 2016·Nature Communications·Daniel C Elton, Marivi Fernández-Serra
Jul 2, 2019·Physical Chemistry Chemical Physics : PCCP·Alexander V ThoenyThomas Loerting
Jul 11, 2018·Proceedings of the National Academy of Sciences of the United States of America·Arpa HudaitValeria Molinero
Oct 17, 2017·The Journal of Chemical Physics·Halina TranChristoph G Salzmann
Oct 13, 2012·The Journal of Physical Chemistry. B·L ShiJ L Skinner
Aug 9, 2013·The Journal of Physical Chemistry. B·Hanchao LiuJoel M Bowman
May 1, 2019·Journal of Chemical Theory and Computation·Alessandro ErbaPhilippe Carbonnière
Oct 26, 2018·The Journal of Physical Chemistry. B·Daniel R MobergFrancesco Paesani

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Methods Mentioned

BETA
thermal treatment
neutron scattering

Software Mentioned

textrm

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