Hydrogen bond dynamics in water and ultrafast infrared spectroscopy
Hydrogen bond dynamics in water and ultrafast infrared spectroscopy
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DOI：
10.1021/jp026419o
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发表时间：
2002-12-19
影响因子：
2.9
通讯作者：
Hynes, JT
中科院分区：
文献类型：
--
作者：
Rey, R;Moller, KB;Hynes, JT
分子动力学模拟被用来检查最近的超快红外实验液态水动力学的两个关键方面。发现OH伸缩频率与OH参与的氢键长度之间的关系，目前假定为一对一，相反，其特征在于相当大的分散性，目前解释的时间尺度方面的随机调制的周围溶剂的高阻尼氢键系统被证明是由氢键断裂和-使动力学，而完整的氢键复合物的运动是欠阻尼的性质。
Molecular dynamics simulations are used to examine two key aspects of recent ultrafast infrared experiments on liquid water dynamics. It is found that the relation between the OH stretch frequency and the length of the hydrogen bond in which the OH is involved, currently assumed to be one-to-one, is instead characterized by considerable dispersion and that the time scale currently interpreted in terms of a stochastic modulation by the surrounding solvent of a highly frictionally damped hydrogen bond system is shown to be governed by hydrogen bond-breaking and -making dynamics, whereas the motion of an intact hydrogen-bonded complex is underdamped in character.