液态水统计热力学的高斯模型
Gaussian Models for the Statistical Thermodynamics of Liquid Water
摘要：
高斯分布的结合能，但有条件利用一般可用的信息包装在液体中，提供了一个热力学理论的液态水的结构不明确，分子现实，令人惊讶的准确。对这个高斯模型的涨落贡献的否定产生了产生无用结果的平均场论。一个改进，占尖锐比高斯行为在高结合能识别的贡献，从离散数量的水分子，并允许一个自然匹配的数值精确的结果。这些高斯模型，这可以被理解为有力的简化准化学理论，适用于水的环境中的效用的结构模型的基础上的几何考虑水氢键尚未建立。
英文摘要：
A gaussian distribution of binding energies, but conditioned to exploit generally available information on packing in liquids, provides a statistical-thermodynamic theory of liquid water that is structurally non-committal, molecularly realistic, and surprisingly accurate. Neglect of fluctuation contributions to this gaussian model yields a mean-field theory that produces useless results. A refinement that accounts for sharper-than-gaussian behavior at high binding energies recognizes contributions from a discrete number of water molecules and permits a natural matching of numerically exact results. These gaussian models, which can be understood as vigorous simplifications of quasi-chemical theories, are applicable to aqueous environments where the utility of structural models based on geometrical considerations of water hydrogen bonding have not been established.
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