Translational Density of States Derived from Short-Time Relative Motions
Translational Density of States Derived from Short-Time Relative Motions
复制标题
短时相对运动导出的状态平移密度
DOI：
10.1103/physrevlett.82.3452
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发表时间：
1999
影响因子：
8.6
通讯作者：
D. Rocca
中科院分区：
文献类型：
--
作者：
A. D. Santis;A. Ercoli;D. Rocca
在短时域内研究了初始时刻处于第一配位壳层中具有特定相对取向的标记分子对的平移动力学。在二聚体几何结构的取向类的对角空间的分区允许一个检测正常模式沿着特定的空间方向，并选择一部分的平移态密度。应用于245 K的液态水，该技术提供了在约60和230 cm− 1处存在局域模的证据，并提供了解释其微观起源的工具。
The translational dynamics of tagged pairs of molecules that are in the first coordination shell with specific relative orientations at the initial time is studied in the short-time domain. The partition of the pair angular space in orientational classes of dimer geometries allows one to detect normal modes along particular spatial directions and to select a part of the translational density of states. Applied to liquid water at 245 K, the technique yields evidence of the existence of local modes at about 60 and 230 cm− 1, and provides a tool for explaining their microscopic origin.