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首页> 外文期刊>The Journal of Chemical Physics >Simulation studies of liquid ammonia by classical ab initio, classical, and path-integral molecular dynamics
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Simulation studies of liquid ammonia by classical ab initio, classical, and path-integral molecular dynamics

机译：通过经典的从头算，经典的和路径积分的分子动力学模拟研究液氨

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The structure of liquid ammonia at T = 273 K has been studied using classical ab initio molecular dynamics, classical molecular dynamics, and the path-integral molecular dynamics methods. The three different types of calculation are employed to generate new insights into the ability of theoretical methods to model liquid ammonia effectively. Thus, the limitations of using classical nuclei,simple point charge models, small systems, and gradient corrected density functional theory are assessed through a comparison of the results of the different types of calculations to each other and recent experiments in a consistent manner. Briefly, the experimental intermolecular quantum structure is very well reproduced by the classical approximation while the intramolecular classical and quantum structures exhibit large deviations. The intermolecular ab initio partial radial structure factors of liquid ammonia and the associated radial distribution functions are in better agreement with experiment than the empirical models. However, the empirical modes also perform reasonably well.
机译：使用经典的从头算分子动力学，经典的分子动力学和路径积分分子动力学方法研究了T = 273 K时液氨的结构。三种不同类型的计算用于对理论方法有效模拟液氨的能力产生新的见解。因此，通过将不同类型的计算结果相互比较以及最近进行的实验以一致的方式进行比较，可以评估使用经典原子核，简单点电荷模型，小型系统和梯度校正密度泛函理论的局限性。简而言之，通过经典近似可以很好地再现实验分子间的量子结构，而分子内的经典和量子结构则表现出较大的偏差。与经验模型相比，液氨的分子间从头算起的部分径向结构因子和相关的径向分布函数与实验更加吻合。但是，经验模式也表现得相当不错。

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