On the ultrafast infrared spectroscopy of anion hydration shell hydrogen bond dynamics

被引:61
|
作者
Nigro, Bruno
Re, Suyong
Laage, Damien
Rey, Rossend
Hynes, James T.
机构
[1] Ecole Normale Super, Dept Chim, UMR 8640, PASTEUR, F-75231 Paris, France
[2] Univ Politecn Cataluna, Dept Fis & Engn Nucl, ES-08034 Barcelona, Spain
[3] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA
来源
JOURNAL OF PHYSICAL CHEMISTRY A | 2006年 / 110卷 / 39期
关键词
D O I
10.1021/jp064846m
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
Molecular Dynamics simulations are used to examine the title issue for the I-/HOD/D2O solution system in connection with recent ultrafast infrared spectroscopic experiments. It is argued that the long '' modulation time '' associated with the spectral diffusion of the OH frequency, extracted in these experiments, should be interpreted as reflecting the escape time of an HOD from the first hydration shell of the I- ion, i.e., the residence time of an HOD in this solvation shell. Shorter time features related to the oscillation of the OH center dot center dot center dot I- hydrogen bond and the breaking and making of this bond are also discussed.
引用
收藏
页码:11237 / 11243
页数:7
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