A direct evidence of vibrationally delocalized response at ice surface

Journal Article · Fri Nov 14 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4895547· OSTI ID:22311047

Ishiyama, Tatsuya; Morita, Akihiro ^[1]

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1. Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578 (Japan)

Surface-specific vibrational spectroscopic responses at isotope diluted ice and amorphous ice are investigated by molecular dynamics (MD) simulations combined with quantum mechanics/molecular mechanics calculations. The intense response specific to the ordinary crystal ice surface is predicted to be significantly suppressed in the isotopically diluted and amorphous ices, demonstrating the vibrational delocalization at the ordinary ice surface. The collective vibration at the ice surface is also analyzed with varying temperature by the MD simulation.

• OSTI ID: 22311047
• Journal Information: Journal of Chemical Physics, Vol. 141, Issue 18; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CRYSTALS
MOLECULAR DYNAMICS METHOD
SIMULATION
SURFACES