Raman spectra of the high pressure phases of ice in their region of stability

Šukarova, Biljana Minčeva –; Sherman, W.F.; Wilkinson, G.

doi:10.1016/0022-2860(82)85068-0

Cited by 9 publications

(8 citation statements)

References 6 publications

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“…The structures of ices II, IX, and XIII are closely linked, however. 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.…”

supporting

confidence: 63%

“…Vibrational spectroscopy − and diffraction − experiments have proven invaluable tools for understanding the complex molecular structures and hydrogen-bonding networks of the various ice phases. The OH stretching region in particular, extending from 3000 to 3800 cm –1 , provides a direct measure of the strength of the hydrogen bond network in an aqueous system.…”

Section: Introductionmentioning

confidence: 99%

“…The OH stretching region in particular, extending from 3000 to 3800 cm –1 , provides a direct measure of the strength of the hydrogen bond network in an aqueous system. Experimental infrared ,,,, and Raman ,− ,− ,, spectroscopic studies have been used to characterize the ice phases for decades. As condensed phase computational methods have become more sophisticated, complimentary theoretical studies have also increasingly proven invaluable in both interpreting spectra and predicting structures and electrostatic properties. ,− …”

Section: Introductionmentioning

confidence: 99%

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Molecular-Level Interpretation of Vibrational Spectra of Ordered Ice Phases

2018

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We build on results from our previous investigation into ice Ih using a combination of classical many-body molecular dynamics (MB-MD) and normal mode (NM) calculations to obtain molecular level information on the spectroscopic signatures in the OH stretching region for all seven of the known ordered crystalline ice phases. The classical MB-MD spectra are shown to capture the important spectral features by comparing with experimental Raman spectra. This motivates the use of the classical simulations in understanding the spectral features of the various ordered ice phases in molecular terms. This is achieved through NM analysis to first demonstrate that the MB-MD spectra can be well recovered through the transition dipole moments and polarizability tensors calculated from each NM. From the normal mode calculations, measures of the amount of symmetric and antisymmetric stretching are calculated for each ice, as well as an approximation of how localized each mode is. These metrics aid in viewing the ice phases on a continuous spectrum determined by their density. As in ice Ih, it is found that most of the other ordered ice phases have highly delocalized modes and their spectral features cannot, in general, be described in terms of molecular normal modes. The lone exception is ice VIII, the densest crystalline ice phase. Despite being found only at high pressure, the symmetry index shows a clear separation of symmetric and antisymmetric stretching modes giving rise to two distinct features. File list (2) download file view on ChemRxiv ordered_ice_phases.pdf (4.92 MiB) download file view on ChemRxiv supp_info.pdf (315.48 KiB)

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supporting

confidence: 63%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Molecular-Level Interpretation of Vibrational Spectra of Ordered Ice Phases

2018

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“…This proton ordering results in a finite number of phonon mode vibrations, which have been calculated for the unit cell through computational methods. 15 Vibrational spectroscopy [16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31] and diffraction [32][33][34][35][36][37][38][39][40][41] experiments have proven invaluable tools for understanding the complex molecular structures and hydrogen bonding networks of the various ice phases. The OH stretching region in particular, extending from 3000 cm −1 to 3800 cm −1 , provides a direct measure of the strength of the hydrogen bond network in an aqueous system.…”

Section: Introductionmentioning

confidence: 99%

“…The OH stretching region in particular, extending from 3000 cm −1 to 3800 cm −1 , provides a direct measure of the strength of the hydrogen bond network in an aqueous system. Experimental infrared 16,17,19,24,29 and Raman 18,[20][21][22][23][25][26][27][28]30,31 spectroscopic studies have been used to characterize the ice phases for decades. As condensed phase computational methods have become more sophisticated, complimentary theoretical studies have also increasingly proven invaluable in both interpreting spectra and predicting structures and electrostatic properties.…”

Section: Introductionmentioning

confidence: 99%

Molecular Level Interpretation of Vibrational Spectra of Ordered Ice Phases

Moberg¹,

Sharp²,

Paesani

2018

Preprint

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<div> <div> <div> <p>We build on results from our previous investigation into ice Ih using a combination of classical many-body molecular dynamics (MB-MD) and normal mode (NM) calculations to obtain molecular level information on the spectroscopic signatures in the OH stretching region for all seven of the known ordered crystalline ice phases. The classical MB-MD spectra are shown to capture the important spectral features by comparing with experimental Raman spectra. This motivates the use of the classical simulations in understanding the spectral features of the various ordered ice phases in molecular terms. This is achieved through NM analysis to first demonstrate that the MB-MD spectra can be well recovered through the transition dipole moments and polarizability tensors calculated from each NM. From the normal mode calculations, measures of the amount of symmetric and antisymmetric stretching are calculated for each ice, as well as an approximation of how localized each mode is. These metrics aid in viewing the ice phases on a continuous spectrum determined by their density. As in ice Ih, it is found that most of the other ordered ice phases have highly delocalized modes and their spectral features cannot, in general, be described in terms of molecular normal modes. The lone exception is ice VIII, the densest crystalline ice phase. Despite being found only at high pressure, the symmetry index shows a clear separation of symmetric and antisymmetric stretching modes giving rise to two distinct features. </p> </div> </div> </div>

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