AN EFFECTIVE PAIR POTENTIAL FOR LIQUID ACETONITRILE
AN EFFECTIVE PAIR POTENTIAL FOR LIQUID ACETONITRILE
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DOI：
10.1080/00268978300101211
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发表时间：
1983-01-01
影响因子：
1.7
通讯作者：
MADDEN, PA
中科院分区：
文献类型：
--
作者：
BOHM, HJ;MCDONALD, IR;MADDEN, PA
六位电位模型已开发的基础上，从其他液体的研究和部分电荷的从头计算得出的原子相互作用参数的液体乙腈。当用于分子动力学模拟时，该模型产生的结果与实验数据的热力学，结构，自扩散系数和重取向相关时间的液体。
A six site potential model has been developed for liquid acetonitrile, based on atomic interaction parameters taken from studies of other liquids and partial charges derived byab initiocalculations. When used in molecular dynamics simulations, the model yields results in good agreement with experimental data on the thermodynamics, structure, self diffusion coefficients and reorientational correlation times of the liquid.