Origin of vibrational spectroscopic response at ice surface

Tatsuya Ishiyama; Hideaki Takahashi; Akihiro Morita

doi:10.1021/jz3012723

Origin of vibrational spectroscopic response at ice surface

Tatsuya Ishiyama, Hideaki Takahashi, Akihiro Morita

SCI - Chemistry

Tohoku University

Research output: Contribution to journal › Article › peer-review

48 Citations (Scopus)

Abstract

Since the basal plane surface of ice was first observed by sum frequency generation, an extraordinarily intense band for the hydrogen(H)-bonded OH stretching vibration has been a matter of debate. We elucidate the remarkable spectral feature of the ice surface by quantum mechanics/molecular mechanics calculations. The intense H-bonded band is originated mostly from the "bilayer-stitching" modes of a few surface bilayers, through significant intermolecular charge transfer. The mechanism of enhanced signal is sensitive to the order of the tetrahedral ice structure, as the charge transfer is coupled to the vibrational delocalization.

Original language	English
Pages (from-to)	3001-3006
Number of pages	6
Journal	Journal of Physical Chemistry Letters
Volume	3
Issue number	20
DOIs	https://doi.org/10.1021/jz3012723
Publication status	Published - 2012 Oct 18

Keywords

and Catalysis
Interfaces
Porous Materials
Surfaces

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10.1021/jz3012723

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author = "Tatsuya Ishiyama and Hideaki Takahashi and Akihiro Morita",

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AU - Morita, Akihiro

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N2 - Since the basal plane surface of ice was first observed by sum frequency generation, an extraordinarily intense band for the hydrogen(H)-bonded OH stretching vibration has been a matter of debate. We elucidate the remarkable spectral feature of the ice surface by quantum mechanics/molecular mechanics calculations. The intense H-bonded band is originated mostly from the "bilayer-stitching" modes of a few surface bilayers, through significant intermolecular charge transfer. The mechanism of enhanced signal is sensitive to the order of the tetrahedral ice structure, as the charge transfer is coupled to the vibrational delocalization.

AB - Since the basal plane surface of ice was first observed by sum frequency generation, an extraordinarily intense band for the hydrogen(H)-bonded OH stretching vibration has been a matter of debate. We elucidate the remarkable spectral feature of the ice surface by quantum mechanics/molecular mechanics calculations. The intense H-bonded band is originated mostly from the "bilayer-stitching" modes of a few surface bilayers, through significant intermolecular charge transfer. The mechanism of enhanced signal is sensitive to the order of the tetrahedral ice structure, as the charge transfer is coupled to the vibrational delocalization.

KW - and Catalysis

KW - Interfaces

KW - Porous Materials

KW - Surfaces

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JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

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ER -

Origin of vibrational spectroscopic response at ice surface

Abstract

Keywords

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