A theoretical analysis of the hydroxyl stretching spectra of ice Ih, liquid water, and amorphous solid water

Rice, Stuart A.; Bergren, Michael S.; Belch, Alan C.; Nielsen, Gorm

doi:10.1021/j100244a061

Cited by 89 publications

(72 citation statements)

References 9 publications

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“…We have already seen that using these models at higher or lower temperatures even for liquid water leads to discrepancies. We note that a significant amount of important theoretical work on ice has already been published by Buch and others [71,72,111,175,176].…”

Section: Discussionmentioning

confidence: 83%

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Vibrational Line Shapes, Spectral Diffusion, and Hydrogen Bonding in Liquid Water

Skinner

Auer

Lin

2008

Advances in Chemical Physics

124

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Section: Discussionmentioning

confidence: 83%

“…Others have argued that the complications of intramolecular and intermolecular vibrational coupling make simple interpretations of these spectra difficult [7-9, 69, 70, 72]. In fact, many believe that the lower-frequency peak in the VV Raman spectrum arises from a collective mode [7,69,70,72].…”

Section: A Line Shapesmentioning

confidence: 99%

Vibrational Line Shapes, Spectral Diffusion, and Hydrogen Bonding in Liquid Water

Skinner

Auer

Lin

2008

Advances in Chemical Physics

124

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“…[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.…”

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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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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“…One of the main mechanisms suggested responsible for the line shape features, is excitonic coupling: because of inter and intramolecular coupling, the excited OH stretch transition dipoles add up and form delocalized intermolecular vibrations (vibrational excitons) [14,20,21]. Additional contributions are considered to originate from the overtone of the bending mode enhanced by a Fermi resonance with the OH stretch [22]. Finally, has been argued that excitonphonon coupling can additionally affect the line shape, i.e.…”

Section: Introductionmentioning

confidence: 99%

Two-dimensional infrared spectroscopy of neat ice Ih

Perakis

Hamm

2012

Phys. Chem. Chem. Phys.

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The OH stretch line shape of ice Ih exhibits distinct peaks, the assignment of which remains controversial. We address this longstanding question using two dimensional infrared (2D IR) spectroscopy of the OH stretch of H2O and the OD stretch of D2O of ice Ih at T=80 K. The isotropic response is dominated by a 2D line shape component which does not depend on the pump pulse frequency. The decay time of the component that does depend on the pump frequency is calculated using singular value decomposition (bi-exponential decay H2O: 30 fs, 490 fs; D2O: 40 fs, 690 fs).The anisotropic contribution exhibits on-diagonal peaks, which decay on a very fast timescale (H2O: 85 fs; D2O: 65 fs), with no corresponding anisotropic cross-peaks. Both isotropic and anisotropic results indicate that randomization of excited dipoles occurs with a very rapid rate, just like in neat liquid water. We conclude that the underlying mechanism relates to the complex interplay between exciton migration and exciton-phonon coupling. Two-dimensional infrared spectroscopy of neat ice Ih Fivos Perakis, Peter HammPhysikalisch-Chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland, phamm@pci.uzh.ch (Dated: December 15, 2011) The OH stretch line shape of ice Ih exhibits distinct peaks, the assignment of which remains controversial. We address this longstanding question using two dimensional infrared (2D IR) spectroscopy of the OH stretch of H2O and the OD stretch of D2O of ice Ih at T=80 K. The isotropic response is dominated by a 2D line shape component which does not depend on the pump pulse frequency. The decay time of the component that does depend on the pump frequency is calculated using singular value decomposition (bi-exponential decay H2O: 30 fs, 490 fs; D2O: 40 fs, 690 fs). The anisotropic contribution exhibits on-diagonal peaks, which decay on a very fast timescale (H2O: 85 fs; D2O: 65 fs), with no corresponding anisotropic cross-peaks. Both isotropic and anisotropic results indicate that randomization of excited dipoles occurs with a very rapid rate, just like in neat liquid water. We conclude that the underlying mechanism relates to the complex interplay between exciton migration and exciton-phonon coupling.

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A theoretical analysis of the hydroxyl stretching spectra of ice Ih, liquid water, and amorphous solid water

Cited by 89 publications

References 9 publications

Vibrational Line Shapes, Spectral Diffusion, and Hydrogen Bonding in Liquid Water

Vibrational Line Shapes, Spectral Diffusion, and Hydrogen Bonding in Liquid Water

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

Two-dimensional infrared spectroscopy of neat ice Ih

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