LIQUID WATER - DENSITY-OF-STATES SPECTRA OF SOLVATED WATER-MOLECULES WITH SPECIFIC COORDINATION

被引:6
作者
CORONGIU, G [1 ]
CLEMENTI, E [1 ]
机构
[1] UNIV STRASBOURG 1,F-67084 STRASBOURG,FRANCE
关键词
D O I
10.1016/0009-2614(93)85652-5
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
Using the trajectories obtained in molecular dynamics simulations of liquid water at T = 305 K, the density of states for the hydrogen atoms of ''solvated water molecules'', specifically those which are hydrogen bonded to either 2, or 3, or 4, or 5 water molecules, have been computed. Our analysis reveals that liquid water can be modelled as a dynamical mixture of solvated water molecules with different coordination numbers (from two to five). The corresponding spectra reveal major variations at all frequencies. In particular, the spectra of the 3-hydrogen-bonded water molecules, when compared with the 4-hydrogen-bonded water molecules, are red-shifted by almost-equal-to 120 cm-1 in the librational region, by almost-equal-to 3 5 cm-1 in the bending region, and blue-shifted by almost-equal-to 35 and almost-equal-to 75 cm-1 for the symmetric and asymmetric stretching, respectively.
引用
收藏
页码:367 / 372
页数:6
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