Vibrational frequency fluctuations of ionic vibrational probe in water: Theoretical study with molecular dynamics simulation

被引：3

作者：

Okuda, Masaki ^{[1
]}

Higashi, Masahiro ^{[2
]}

Ohta, Kaoru ^{[3
]}

Saito, Shinji ^{[4
,5
]}

Tominaga, Keisuke ^{[1
,3
]}

机构：

[1] Kobe Univ, Grad Sch Sci, Nada Ku, Rokkodai Cho 1-1, Kobe, Hyogo 6578501, Japan

[2] Univ Ryukyus, Dept Chem Biol & Marine Sci, 1 Senbaru, Nishihara, Okinawa 9030213, Japan

[3] Kobe Univ, Mol Photosci Res Ctr, Nada Ku, Rokkodai Cho 1-1, Kobe, Hyogo 6578501, Japan

[4] Inst Mol Sci, Dept Theoret & Computat Mol Sci, Okazaki, Aichi 4448585, Japan

[5] Grad Univ Adv Studies, Okazaki, Aichi 4448585, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 683卷

关键词：

SPECTRAL DIFFUSION; DEPHASING DYNAMICS; AZIDE;

D O I：

10.1016/j.cplett.2017.03.008

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：547 / 552

页数：6

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