First-Principles Study of the Infrared Spectra of the Ice Ih (0001) Surface | Zendy

Tuan Anh Pham | Zendy; Patrick Huang | Zendy; Eric Schwegler | Zendy; Giulia Galli | Zendy

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First-Principles Study of the Infrared Spectra of the Ice Ih (0001) Surface

Author(s) -

Tuan Anh Pham,

Patrick Huang,

Eric Schwegler,

Giulia Galli

Publication year - 2012

Publication title -

the journal of physical chemistry a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.756

H-Index - 235

eISSN - 1520-5215

pISSN - 1089-5639

DOI - 10.1021/jp304249k

Subject(s) - infrared spectroscopy , spectral line , infrared , ice ih , deuterium , materials science , proton , surface (topology) , molecular physics , chemistry , molecule , physics , atomic physics , optics , geometry , mathematics , organic chemistry , quantum mechanics , astronomy

We present a study of the infrared (IR) spectra of the (0001) deuterated ice surface based on first-principles molecular dynamics simulations. The computed spectra show a good agreement with available experimental IR measurements. We identified the bonding configurations associated with specific features in the spectra, allowing us to provide a detailed interpretation of IR signals. We computed the spectra of several proton ordered and disordered models of the (0001) surface of ice, and we found that IR spectra do not appear to be a sensitive probe of the microscopic arrangement of protons at ice surfaces.

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