振动光谱中液态水的结构：QED理论解释
The Structure of Liquid Water Emerging from the Vibrational Spectroscopy: Interpretation with QED Theory
摘要：
本文对液态水的红外光谱实验中出现的伸缩峰进行了分析。在文献中，ATR-IR光谱测量在很宽的温度范围内反复进行，并引起了科学家之间的激烈争论。特别是一个两个组件模型相关的H-键复合物的不同强度已被提出，以证明存在两种类型的分子，因为它出现在从光谱数据。相反，分子动力学模拟支持具有不同强度的H键的多状态（连续）系统，从而产生液态水的（局部）四面体描述。我们将表明，液态水是一个量子二能级系统，根据量子电动力学（QED）的预测和几个功能（不对称的能带轮廓，存在的等色点和修改的振动伸缩带与温度）不能完全证明在一个经典的图片领域。特别地，从实验数据估计了两相的能量和熵的差异，并与QED的预测进行了比较，显示出显着的一致性。本文还讨论了亲水表面附近水的行为，并根据二能级系统模型评价了几位作者所观察到的所谓排斥区的几个特征。
英文摘要：
We report an analysis of the stretching peak appearing in the IR experimental spectra of liquid water. In the literature, ATR-IR spectroscopic measurements were repeatedly performed in a wide range of temperature and gave rise to a lively debate among scientists. In particular a two components model related to H-bond complexes of different strength have been proposed in order to justify the existence of two types of molecules as it appears from the spectroscopic data. At the opposite, Molecular Dynamics simulations support a multistate (continuum) system of H bond having different strength giving rise to a (locally) tetrahedral description of liquid water. We will show that liquid water is a quantum two-level system according to the predictions of Quantum Electrodynamics (QED) and that several features (the asymmetric band profile, the existence of an isosbestic point and the modifications of the vibrational stretching band with the temperature) cannot be fully justified in the realm of a classical picture. In particular the differences of energy and entropy between the two phases are estimated from the experimental data and compared with the prediction of QED showing a remarkable agreement. The behavior of water near hydrophilic surfaces is also discussed and several feature of the so called Exclusion Zone observed by several authors are evaluated according to the two level system model.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
