Terahertz VRT Spectroscopy of the Water Hexamer-h12 Cage: Dramatic Libration-Induced Enhancement of Hydrogen Bond Tunneling Dynamics,The Journal of Physical Chemistry A

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Terahertz VRT Spectroscopy of the Water Hexamer-h12 Cage: Dramatic Libration-Induced Enhancement of Hydrogen Bond Tunneling Dynamics
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-08-27 00:00:00 , DOI: 10.1021/acs.jpca.8b05777
William T. S. Cole ₁ , Özlem Yönder _{1,

2} , Akber A. Sheikh ₁ , Raymond S. Fellers ₁ , Mark R. Viant ₁ , Richard J. Saykally ₁ , James D. Farrell ₃ , David J. Wales _{3,

4}

Affiliation

We report the assignment and analysis of 176 transitions belonging to a librational band of the (H₂O)₆ cage isomer near 525 cm^–1(15 THz). From a fit of the transitions to an asymmetric top model, we observe both dramatic changes in the rotational constants relative to the ground state, indicating significant nonrigidity, and striking enhancement in the tunneling motions that break and reform the hydrogen bonds in the cluster. This is the fifth water cluster system to display such an enhancement in the 15 THz librational region, the details of which may help to elucidate the hydrogen bond dynamics occurring in bulk liquid water.

中文翻译：

水六方体-h12笼的太赫兹VRT光谱：剧烈的锂诱导氢键隧穿动力学的增强。

我们报告了在525 cm ^–1（15 THz）附近属于（H ₂ O）₆笼型异构体的自由带的176个跃迁的分配和分析。从过渡到非对称顶部模型的拟合，我们既观察到相对于基态的旋转常数的急剧变化（表明明显的非刚性），又显着增强了隧穿运动的破坏性，从而破坏了簇中的氢键并重新形成了氢键。这是第五个水簇系统，在15 THz的自由区域显示出这种增强，其详细信息可能有助于阐明散装液态水中出现的氢键动力学。

更新日期：2018-08-27

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