Water Clusters: Towards an Understanding Based on First Principles of Their Static and Dynamic Properties.
Water Clusters: Towards an Understanding Based on First Principles of Their Static and Dynamic Properties.
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DOI：
10.1002/(sici)1521-3773(20000218)39:4
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发表时间：
2000-02
影响因子：
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通讯作者：
J. Ugalde;I. Alkorta;J. Elguero
中科院分区：
文献类型：
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作者：
J. Ugalde;I. Alkorta;J. Elguero
如果选择一个分子作为生命最重要的化学实体，大多数人会同意这是水。此外，人们还利用水的熔点、沸点和三相点来为华氏、摄氏和开尔文温标找到一个共同的定义。很明显，这些点是体积性质，单个水分子既没有熔点也没有沸点。因此，水为研究从量子现实到经典物理的转变提供了一个范例：需要多少水分子才能出现整体性质？水团簇，无论是离散的还是聚合的（冰），都可以被看作是连接分子和超分子化学的最简单的模型之一。例如，考虑一种可能的水六聚体I和环己烷（II），它们都经历了船椅平衡（方案1）。这项研究由
If a single molecule were to be selected as the most important chemical entity for life, most people would agree that this is water. Moreover, water has been used to find a common definition for the Fahrenheit, Celsius, and Kelvin scales through its melting, boiling, and triple points. It is clear that these points are bulk properties and that a single H2O molecule has neither a melting nor a boiling point. Therefore, water offers a paradigmatic case for studying the transition from quantum reality to classical physics: How many water molecules are necessary for the bulk properties to appear? Water clusters, discrete or polymeric (ice), can be seen as one of the simplest models connecting molecular to supramolecular chemistry. Consider, for instance, one of the possible water hexamers, I, and cyclohexane (II), both undergoing boat ‐ chair equilibria (Scheme 1). The study by