Structure of water; A Monte Carlo calculation
Structure of water; A Monte Carlo calculation
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DOI：
10.1016/0009-2614(69)80119-3
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发表时间：
1969-03-01
影响因子：
2.8
通讯作者：
Watts, R. O.
中科院分区：
文献类型：
--
作者：
Barker, J. A.;Watts, R. O.
利用蒙特卡罗方法和Rowlinson根据冰和水蒸气性质确定的分子间势，对25℃下液态水的能量、比热和径向分布函数进行了先验计算。与实验的一致性足以证明这种处理水的方法的可行性。
An a priori calculation of the energy, specific heat and radial distribution function of liquid water at 25 degrees C is made using the Monte Carlo technique and an intermolecular pair potential determined by Rowlinson from the properties of ice and steam. Agreement with experiment is sufficiently good to demonstrate the feasibility of this approach to water.