Towards an effective potential for the monomer, dimer, hexamer, solid, and liquid forms of hydrogen fluoride
Towards an effective potential for the monomer, dimer, hexamer, solid, and liquid forms of hydrogen fluoride
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DOI：
10.1103/physrevb.59.13699
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发表时间：
1999-06-01
影响因子：
3.7
通讯作者：
Gazzillo, D
中科院分区：
文献类型：
--
作者：
Della Valle, RG;Gazzillo, D
我们提出了一种尝试，建立一个两体的有效势氟化氢，拟合相关的理论和实验数据，不仅气相和液相，但也晶体。该模型非常简单，可用于分子动力学和蒙特卡罗模拟。电势包括（a）分子内贡献，允许分子长度的变化，加上（B）分子间部分，每个单体上有三个带电位点，氟之间存在白金汉“exp-6”相互作用。该模型是能够重现显着数量的可观的单体，二聚体，六聚体，固体和液体形式的HF。最后指出了模型的不足之处并讨论了可能的改进。[S0163-1829（99）01321-1]。
We present an attempt to build up a two-body effective potential for hydrogen fluoride, fitted to theoretical and experimental data relevant not only to the gas and liquid phases, but also to the crystal. The model is simple enough to be used in molecular-dynamics and Monte Carlo simulations. The potential consists of (a) an intramolecular contribution, allowing for variations of the molecular length, plus (b) an intermolecular part, with three charged sites on each monomer and a Buckingham "exp-6" interaction between fluorines. The model is able to reproduce a significant number of observables on the monomer, dimer, hexamer, solid, and liquid forms of HF. The shortcomings of the model are pointed out and possible improvements are finally discussed. [S0163-1829(99)01321-1].