Origin of vibrational spectroscopic response at ice surface

研究成果: Article査読

44 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)3001-3006
ページ数6
ジャーナルJournal of Physical Chemistry Letters
3
20
DOI
出版ステータスPublished - 2012 10 18

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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