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首页> 外文期刊>The Journal of Chemical Physics >Instantaneous normal mode analysis of liquid methanol
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Instantaneous normal mode analysis of liquid methanol

机译:液态甲醇的瞬时正常模式分析

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摘要

The instantaneous normal modes for liquid methanol at 200 K are calculated and related to the topologically linear hydrogen bond network in this system. A shoulder observed in the spectra of both collective and signle molecular correlation functions is explained as arising from the presence of "stretchin" modes of the hydrogen bonded network, similary to what happens in liquid hydrogen fluoride. In the case of methanol, however, the relation between the chain dynamics and the instantaneous normal modes is much less evident, due to the strongest "coupling" of the chain motion to other diffusive processes present in the liquid.
机译:计算了液态甲醇在200 K时的瞬时正常模式,并且与该系统中的拓扑线性氢键网络有关。在集体和符号分子相关函数的光谱中观察到的肩峰被解释为是由于氢键网络的“弹性蛋白”模式的存在引起的,类似于液体氟化氢中发生的情况。但是,在甲醇的情况下,由于链运动与液体中其他扩散过程的最强“耦合”,链动力学与瞬时法线模式之间的关系就不那么明显了。

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