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2015年8月6日 · In this work, we carefully define the electron density model and its underlying assumptions and more explicitly utilize two restraints on the allowable gOO(r) functions, which must conform to both very low experimental errors at high Q and the need to satisfy the isothermal compressibility at low Q.

采用SPC/E水模型,用分子动力学模拟方法,研究了不同条件下水分子间氧-氧 (gOO (r)),氧-氢 (gOH (r))以及氢-氢 (gHH (r))原子的径向分布函数.gOO (r)的计算结果表明,水在各种状态下分子间的最近距离均为0.25nm;gOO (r)分别在r为0.28,0.45nm时出现第一,第二个峰值,这分别是第一,第二水壳的位置.gOH (r)的计算结果表明,水中氢键的相互作用距离主要聚集在0.18nm左右.gHH (r)的分布主要取决于水中的氢键分布和gOO (r)的变化.

The results of RDFs between water oxygens and oxygens ( gOO( r) ) ) indicate that the nearest distance of water molecule is 0.25 nm. The first and second peaks of ( gOO( r) ) are in 0.28 nm and...

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2022年2月24日 · c: 去掉离子的第一水合壳层后的氯化钠溶液的O-O径向分布函数gOOFW (r)以及纯水的gOO (r)。 图2显示了氯化钠溶液的微观结构。 水分子中的电子轨道采用sp3杂化，因此水形成了我们熟知的四面体结构。

1982年9月10日 · The structure of liquid water is described by three atom pair distribution functions gOO (r), gOH (r), and gHH (r). These functions have now been derived from neutron diffraction data on four mixtures of light and heavy water. They will provide a crucial and sensitive test for proposed models of liquid water.

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