抄録
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.
本文言語 | 英語 |
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論文番号 | 18C503 |
ジャーナル | Journal of Chemical Physics |
巻 | 141 |
号 | 18 |
DOI | |
出版ステータス | 出版済み - 2014/11/14 |
ASJC Scopus 主題領域
- 物理学および天文学一般
- 物理化学および理論化学