Structure and Partition Function of Liquid Water. III. Development of the Partition Function for a Band Model of Water
Structure and Partition Function of Liquid Water. III. Development of the Partition Function for a Band Model of Water
复制标题
液态水的结构和分配功能。
DOI：
10.1063/1.1697046
复制
发表时间：
1965
影响因子：
4.4
通讯作者：
W. Senior
中科院分区：
文献类型：
--
作者：
V. Vand;W. Senior
基于Buijs和Choppin假设的三种类型的水分子，开发了液态水的分配函数。这种方法的主要特点是，离散能级（对应于零，一，和两个氢键）的概念被抛弃，取而代之的是能带的想法。配分函数的参数由50°C时的热力学数据、Buijs和Choppin的结果以及液体内偶极-偶极力的假设来评估。然后，这些参数用于计算0°至100°C范围内的热力学函数。计算结果与实验结果符合得很好，与Cv的符合率一般优于0.2%。因此，Buijs和Choppin的实验结果与我们的水能带模型是一致的，并且与水的热力学数据也是一致的。
A partition function for liquid water is developed, based on the three types of water molecules postulated by Buijs and Choppin. The main feature of this approach is that the concept of discrete energy levels (corresponding to zero, one, and two hydrogen bonds) is abandoned and replaced by the idea of energy bands. The parameters of the partition function are evaluated from the thermodynamic data at 50°C, the results of Buijs and Choppin, and the assumption of dipole—dipole forces within the liquid. These parameters are then used to calculate the thermodynamic functions over the range 0° to 100°C. The calculated results are in very good agreement with the experimental observations, the agreement with Cv being generally better than 0.2%. The experimental results of Buijs and Choppin and our band model of water are therefore consistent with each other and also with thermodynamic data on water.