Spectroscopic measurements of ice XI

Li, J.-C.; Nield, V. M.; Jackson, Suzanne F.

doi:10.1016/0009-2614(95)00660-v

Cited by 24 publications

(24 citation statements)

References 10 publications

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“…For the IR spectra (see Figure 4a and 4b), the most obvious difference between ice Ih and XI is that a narrower band and sharper peaks in the librational region are observed for ice XI, which is consistent with previous report by Shigenari and Abe 32 and by Wojcik et al [40][41] In Figure 5 the Raman spectra of ice Ih and XI are shown. As reported in previous studies, 32,34,39 also for the Raman spectra the most apparent difference between ice Ih and XI is in the librational region, where several split sharp peaks are found in ice XI as compared to a continuous weak broad band in ice Ih. Thus, the librational modes are more sensitive to the proton ordering, which is a spectroscopic signature that can be used to distinguish ice XI from ice Ih.…”

supporting

confidence: 80%

“…[24][25][26][27][28][29] Only a few works on ice XI have been carried out until now. [30][31][32][33][34][35] The polarized Raman spectra of ice XI have been measured based on samples obtained from KOH-doped ice and the vibrational modes in the translational, librational, bending, and stretching region have been assigned by Abe and Shigenari. [31][32] Comparisons between the spectra of ice Ih and ice XI have been presented in the regions of translational and librational vibrations.…”

Section:  Introductionmentioning

confidence: 99%

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Raman and IR Spectra of Ice Ih and Ice XI with an Assessment of DFT Methods

Liu

Ojamäe

2016

J. Phys. Chem. B

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IR and Raman spectroscopic technology can be directly used to identify the occurrence of ferroelectric ice XI in laboratory or extraterrestrial settings. The performance of 16 different DFT methods applied on the ice Ih, VIII, IX, and XI crystal phases is evaluated. Based on a selected DFT computational scheme, the IR and Raman spectra of ice Ih and XI are derived and compared. When the spectra, both IR and Raman, of ice Ih and ice XI are compared, the librational vibrations are found to be the most affected by the proton ordering. The spectroscopic fingerprint of ice XI can be used to distinguish ferroelectric ice XI from ice Ih in the universe. Furthermore, the existence of only one kind of H-bond in ice Ih is demonstrated from the overlapping subspectra for different types of H-bonded pair configurations in 16 isomers of ice Ih, which provides an illustration to the historic debate on whether one or two kinds of H-bonds existed in ice.

Funding agencies: Swedish Research Council (VR); Swedish Supercomputer Center (SNIC/NSC); State Scholarship Fund of China Scholarship Council [201206060016]

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supporting

confidence: 80%

Section:  Introductionmentioning

confidence: 99%

Raman and IR Spectra of Ice Ih and Ice XI with an Assessment of DFT Methods

Liu

Ojamäe

2016

J. Phys. Chem. B

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Funding agencies: Swedish Research Council (VR); Swedish Supercomputer Center (SNIC/NSC); State Scholarship Fund of China Scholarship Council [201206060016]

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“…They showed that the FWHM of librational vibrations in ice XI is 50% smaller than that in ice Ih (Figure 3 in Fukazawa et al 1998). Molecular dynamics simulations (Itoh et al 1998;Dong et al 2001;Erba et al 2009) and Raman scattering measurements (Li et al 1995;Abe et al 2007) also showed a decrease in the peak width of the librational mode. On the basis of Raman spectroscopic study, Abe et al (2007) reported that the stretching and bending mode does not change; only the peak width of the librational mode decreases when hydrogen ordering occurs.…”

Section: Librational and Oh Stretching Bandsmentioning

confidence: 94%

“…Several analytical calculations and simulations have indicated that IR bands derived from libration of water molecule of ice XI are narrower than those of ice Ih (Itoh et al 1998;Dong et al 2001;Erba et al 2009). Inelastic incoherent neutron-scattering (IINS) measurements (Li et al 1995;Fukazawa et al 1998) and Raman scattering measurements (Li et al 1995;Abe et al 2007) also show that the width of librational modes of ice XI is less than that of the ice Ih.…”

Section: Introductionmentioning

confidence: 99%

Laboratory Measurements of Infrared Absorption Spectra of Hydrogen-Ordered Ice: A Step to the Exploration of Ice Xi in Space

Arakawa¹,

Kagi²,

Fukazawa³

2009

ApJS

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Infrared absorption spectra of ice were obtained at 4, 60, 100, 140, 160, and 240 K to make spectroscopic observations of hydrogen ordering at low temperatures. A broad peak observed at around 850 cm −1 (11.7 μm) was derived from libration of water molecules. The peak width was notably narrower at temperatures less than 140 K. A decrease in the peak width occurring in accordance with the formation of ice with ordered arrangements of hydrogen atoms was suggested from incoherent inelastic neutron-scattering studies. These results are consistent with ordering of hydrogen atoms. The existence of hydrogen-ordered ice in space is the subject of continuing astronomical debate. Our results demonstrate that ordered ice in space is detectable using infrared telescopes and planetary exploration.

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“…For the IR spectra (see Figure 5.3a and 5.3b), the most obvious difference between ice Ih and XI is that a narrower band and sharper peaks in the librational region are observed for ice XI, which is consistent with previous reports by Shigenari and Abe [111][112] and by Wόjcik et al [113][114] In Figure 5.4 the Raman spectra of ice Ih and XI are shown. As reported in previous studies, 111,[115][116] also for the Raman spectra the most apparent difference between ice Ih and XI is in the librational region, where several split sharp peaks are found in ice XI as compared to a continuous weak broad band in ice Ih. Thus, the librational modes are more sensitive to the proton ordering, which is a spectroscopic signature that can be used to distinguish ice XI from ice Ih.…”

supporting

confidence: 52%

Theoretical Studies of Natural Gas Hydrates and H-bonded Clusters and Crystals

Liu¹

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In this thesis H-bonded systems (natural gas hydrates, water clusters, and crystal ice) are studied by density functional theory (DFT) computations.Natural gas hydrates (NGHs) play an important role in energy and environmental fields: NGHs are considered as a promising backup energy resource in the near-future due to their tremendous carbon content; improper exploration of NGHs could induce geological disasters and aggravate the greenhouse effect. In addition, many technologies based on gas hydrates are being applied and developed. The thermodynamic stabilities of various water cavities in different clathrate crystalline phases occupied by hydrocarbon gas molecules are studied by dispersion-corrected hybrid functionals. The Raman spectra of C-C and C-H stretching vibrations of hydrocarbon molecules in various water cavities in the solid state are derived. The trends of C-H stretching vibrational frequencies are found to follow the prediction by the "loose cage ─ tight cage" model. In addition, the trends and origins of 13 C NMR chemical shifts of hydrocarbon molecules in various NGHs are presented. These theoretical results will enlarge the database of C-C and C-H stretching vibrational frequencies and 13 C NMR parameters of hydrocarbon molecules in NGHs, and provide valuable information to help identify the types of clathrate phases and varieties of guest molecules included in NGHs samples taken from natural sites.The behavior of water clusters may help to understand the properties of its liquid and solid states. The thermodynamic stabilities and IR spectra of a small-, medium-, and large-sized water cluster are studied in this work. After full optimization of (H 2 O) 20,54,100 using the hybrid functional B3LYP, the electronic energies, zero-point energies, internal energies, enthalpies, entropies, and Gibbs free energies of the water clusters are computed. The OH stretching vibrational IR spectra of (H 2 O) 20,54,100 are also presented and split into sub-spectra for different H-bond types based on the specific contributions from each group. It is found that the OH stretching vibrational frequencies of water are sensitive to the conformations of the H-bonds and the vibrations of the H-bonds belonging to different types are located in separated regions in the IR spectra. Thus, the spectroscopic fingerprints will reflect the H-bond topology of the water molecules in a water cluster.Ice XI has been suggested to be involved in the process of planetary formation as a considerable electric field might be formed from the ferroelectric ice XI in space. IR and Raman spectroscopic technology can be directly used to identify the occurrence of ferroelectric ice XI in laboratory or extraterrestrial settings. Due to the difficulty for DFT to describe non-covalent systems, the performance of 16 different DFT methods applied on the ice Ih, VIII, IX, and XI crystal phases are assessed. Based on the computational accuracy and cost, the II IR and Raman spectra of ice Ih and XI are derived and compared. The librational vib...

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Spectroscopic measurements of ice XI

Cited by 24 publications

References 10 publications

Raman and IR Spectra of Ice Ih and Ice XI with an Assessment of DFT Methods

Raman and IR Spectra of Ice Ih and Ice XI with an Assessment of DFT Methods

Laboratory Measurements of Infrared Absorption Spectra of Hydrogen-Ordered Ice: A Step to the Exploration of Ice Xi in Space

Theoretical Studies of Natural Gas Hydrates and H-bonded Clusters and Crystals

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