2017年9月
Vibrational frequency fluctuations of ionic vibrational probe in water: Theoretical study with molecular dynamics simulation
CHEMICAL PHYSICS LETTERS
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- 巻
- 683
- 号
- 開始ページ
- 547
- 終了ページ
- 552
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1016/j.cplett.2017.03.008
- 出版者・発行元
- ELSEVIER SCIENCE BV
The vibrational dynamics of SCN in H2O are theoretically investigated by molecular dynamics simulations. Based on the vibrational solvatochromism theory, we calculate the frequency-frequency time correlation function of the SCN anti-symmetric stretching mode, which is characterized by time constants of 0.13 and 1.41 ps. We find that the frequency fluctuation is almost determined by the electrostatic interaction from the water molecules in the first-hydration shell. The collective dynamics of the water molecules in the first-hydration shell is found to be similar to that of bulk water, though the hydrogen bond between the ion and water molecule is very strong. (C) 2017 Elsevier B.V. All rights reserved.
- リンク情報
- ID情報
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- DOI : 10.1016/j.cplett.2017.03.008
- ISSN : 0009-2614
- eISSN : 1873-4448
- Web of Science ID : WOS:000405802200088