2017
DOI: 10.1063/1.4993952
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2D IR spectroscopy of high-pressure phases of ice

Abstract: We present experimental and simulated 2D IR spectra of some high-pressure forms of isotope-pure D 2 O ice and compare the results to those of ice Ih published previously [F. Perakis and P. Hamm, Phys. Chem. Chem. Phys. 14, 6250 (2012); L. Shi et al., ibid. 18, 3772 (2016)]. Ice II, ice V, and ice XIII have been chosen for this study, since this selection covers many aspects of the polymorphism of ice. That is, ice II is a hydrogen-ordered phase of ice, in contrast to ice Ih, while ice V and ice XIII are a hydr… Show more

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Cited by 15 publications
(21 citation statements)
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References 90 publications
(140 reference statements)
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“…Rapid cooling of ice III yields ice IX, as expected, though slower cooling results in ice II 22,85. However, ice II transforms only to the disordered form of ice XIII, ice V upon heating 55. Furthermore, both ice II and ice XIII display unique distortions to their local tetrahedral hydrogen bonded networks with the root mean squared deviation from the ideal tetrahedral bond angle of ice II and ice XIII being 16.8• 36 and 18.5 • ,35,86 respectively.…”
supporting
confidence: 62%
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“…Rapid cooling of ice III yields ice IX, as expected, though slower cooling results in ice II 22,85. However, ice II transforms only to the disordered form of ice XIII, ice V upon heating 55. Furthermore, both ice II and ice XIII display unique distortions to their local tetrahedral hydrogen bonded networks with the root mean squared deviation from the ideal tetrahedral bond angle of ice II and ice XIII being 16.8• 36 and 18.5 • ,35,86 respectively.…”
supporting
confidence: 62%
“…This delocalization and strong intermolecular coupling also suggests that a simple assignment of vibrational modes to individual spectral peaks in water and ice is not appropriate. 48,50,52,54,55 Recently, experimental and computational two dimensional IR (2DIR) spectroscopy studies have been used to disentangle some of the vibrational cross-couplings. [55][56][57][58] The extra frequency dimension of 2DIR spectra provides information on the couplings and dynamics of different modes.…”
Section: Introductionmentioning
confidence: 99%
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“…All the calculations of spectral dynamics are done at the levels of both cumulant and Condon approximations. We note that while some of the existing studies have considered spectral diffusion and vibrational dynamics of local OH/OD modes, there have also been studies which incorporated the effects of resonant coupling amongst the vibrating OH/OD modes in pure H 2 O or D 2 O . Since each OD mode is treated as a local mode and also the effects of fast population relaxation have not been included in our calculations, the present study refers to vibrational spectral diffusion calculations of local OD stretch modes in aqueous NaBr solutions.…”
Section: Introductionmentioning
confidence: 99%