Liquid chloroform structure from computer simulation with a full ab initio intermolecular interaction potential.
Liquid chloroform structure from computer simulation with a full ab initio intermolecular interaction potential.
复制标题
来自计算机模拟的液体氯仿结构，具有完整的从头算分子间相互作用势。
作者：
C. Yin;A. H. Li;S. Chao
用二阶Møller-Plesset微扰理论计算了氯仿二聚体在12个取向上的分子间相互作用能。用耦合团簇单激发、双激发和微扰三激发方法标定了重要几何构型的单点能。Dunning的相关一致的基础设置aug-cc-pVQZ已被用于外推的相互作用能的完整的基组的极限值。利用从头算势数据，我们建立了一个用于分子动力学模拟的5格点力场模型。我们比较了模拟结果与最近的实验，并获得了详细的原子径向分布函数的定量协议。我们的结果也与以前的结果一致，使用经验力场与极化效应。此外，计算的扩散系数再现了实验数据在很宽的范围内的热力学条件。据我们所知，这是第一个能够与现有经验力场竞争液体氯仿的从头算力场。
We have calculated the intermolecular interaction energies of the chloroform dimer in 12 orientations using the second-order Møller-Plesset perturbation theory. Single point energies of important geometries were calibrated by the coupled cluster with single and double and perturbative triple excitation method. Dunning's correlation consistent basis sets up to aug-cc-pVQZ have been employed in extrapolating the interaction energies to the complete basis set limit values. With the ab initio potential data we constructed a 5-site force field model for molecular dynamics simulations. We compared the simulation results with recent experiments and obtained quantitative agreements for the detailed atomwise radial distribution functions. Our results were also consistent with previous results using empirical force fields with polarization effects. Moreover, the calculated diffusion coefficients reproduced the experimental data over a wide range of thermodynamic conditions. To the best of our knowledge, this is the first ab initio force field which is capable of competing with existing empirical force fields for liquid chloroform.
影响因子：
3.4
作者：
Cui, Tanxing;Bondarenko, Vasyl;Tang, Pei
通讯作者：
Tang, Pei