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CHARACTERIZATION OF A CAGE FORM OF THE WATER HEXAMER

机译：水六角形笼型的表征

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WATER has been studied more extensively than any other liquid, Set its microscopic properties remain poorly understood. The difficulty in obtaining a rigorous molecular-scale description of water structure is largely a consequence of the extended, dynamic hydrogen-bonded network that exists throughout the liquid(1). Studies of the structure and dynamics of isolated small clusters of water molecules(2-6) provide a means of quantifying the intermolecular forces and hydrogen-bond rearrangements that occur in condensed phases. Experiments(2-7) and theory(8) strongly suggest that the water trimer, tetramer and pentamer have cyclic minimum energy structures. Larger water clusters are expected(8) to have three-dimensional geometries, with the hexamer representing the transition from cyclic to such three-dimensional structures. Here we report investigations by terahertz laser vibration-rotation tunnelling spectroscopy(3) of the structure of the water hexamer. A comparison of our results with quantum Monte Carlo simulations of this Species suggests that the most stable form of (H2O)(6) is indeed a cage-like structure, held together by eight hydrogen bonds (Fig. 1). [References: 21]
机译：对水的研究比对其他任何液体的研究都更为广泛。获得严格的水结构分子尺度描述的困难很大程度上是整个液体（1）中存在的扩展的动态氢键网络的结果。对孤立的小分子水分子簇的结构和动力学的研究（2-6）提供了一种量化在凝聚相中发生的分子间力和氢键重排的方法。实验（2-7）和理论（8）强烈建议水三聚体，四聚体和五聚体具有循环的最小能量结构。预期较大的水团簇具有三维几何形状（8），六聚体代表从环状结构向此类三维结构的过渡。在这里，我们报告通过太赫兹激光振动-旋转隧道光谱法研究水六聚体的结构（3）。我们的结果与该物种的量子蒙特卡洛模拟的比较表明，（H2O）（6）的最稳定形式的确是笼状结构，由八个氢键结合在一起（图1）。 [参考：21]

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