Ultrafast dynamics of liquid water: Frequency fluctuations of the OH stretch and the HOH bend
Ultrafast dynamics of liquid water: Frequency fluctuations of the OH stretch and the HOH bend
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DOI：
10.1063/1.4813071
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发表时间：
2013-07-28
影响因子：
4.4
通讯作者：
Saito, Shinji
中科院分区：
文献类型：
--
作者：
Imoto, Sho;Xantheas, Sotiris S.;Saito, Shinji
OH拉伸和HOH弯曲在液态水的频率波动的报告从三阶响应函数评估使用TTM 3-F潜在的水。模拟的OH伸缩的二维红外光谱与以前报道的理论结果相似。本研究表明，高次谐波弯曲的频率波动比OH伸缩的频率波动快。HOH弯曲的频率相关性的超快损失是由于与OH伸缩以及分子间氢键弯曲的强耦合。(C)2013 AIP Publishing LLC.
Frequency fluctuations of the OH stretch and the HOH bend in liquid water are reported from the third-order response function evaluated using the TTM3-F potential for water. The simulated two-dimensional infrared spectra of the OH stretch are similar to previously reported theoretical results. The present study suggests that the frequency fluctuation of the HOH bend is faster than that of the OH stretch. The ultrafast loss of the frequency correlation of the HOH bend is due to the strong couplings with the OH stretch as well as the intermolecular hydrogen bond bend. (C) 2013 AIP Publishing LLC.