Hydrogen bonded clusters in the liquid phase : I. Analysis of the velocity correlation function of water triplets
Hydrogen bonded clusters in the liquid phase : I. Analysis of the velocity correlation function of water triplets
复制标题
液相中的氢键团簇：一、水三重态的速度相关函数分析
DOI：
10.1088/0953-8984/10/41/006
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发表时间：
1998
期刊：
影响因子：
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通讯作者：
R. Vallauri
中科院分区：
文献类型：
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作者：
G. Sutmann;R. Vallauri
我们提出了一个氢键三重态集群的水在当地定义的分子坐标的速度投影方面的分析。这使得有可能进行近似简正模分析，并建立氢键分子的相对运动。我们发现，解释的速度自相关函数（VACF）的水的氢键邻居的拉伸和弯曲运动是一个过度简化，由于在氢键网络中的合作效应。特别是对于处的峰，我们发现它不仅是由于氢键基团中的O-O-O弯曲运动，而且是由于整个团簇的自由振动运动。
We present an analysis of hydrogen bonded triplet clusters of water in terms of velocity projections on locally defined molecular coordinates. This makes it possible to perform an approximate normal mode analysis and to establish the relative motions of hydrogen bonded molecules. We find that the interpretation of the velocity autocorrelation function (VACF) of water in terms of stretching and bending motions of hydrogen bonded neighbours is an oversimplification due to cooperative effects in the hydrogen bonded network. Especially, for the peak at we find that it is not only due to O-O-O bending motions in hydrogen bonded groups but also to librational motions of the whole cluster.
影响因子：
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作者：
BERENDSEN, HJC;GRIGERA, JR;STRAATSMA, TP
通讯作者：
STRAATSMA, TP