A new procedure, based on electronic structure calculations that only requires a dipole moment value for a given molecule as input and, from which the charges for all the atoms in it are uniquely determined, is developed and applied to the study of molecular fluids with classical dynamics. The dipole moment value considered for the isolated molecule is the one that reproduces the dielectric constant of its corresponding fluid. Following previous work, the Lennard-Jones parameters are determined to reproduce the liquid density and the surface tension at the liquid–vapor interface. The force field thus obtained leads to a reasonable description of several properties such as heats of vaporization, self-diffusion coefficients, shear viscosities, isothermal compressibilities, and volumetric expansion coefficients of pure substances.

中文翻译：

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力场中电荷分布的约束偶极矩密度泛函理论，用于研究分子流体

一种基于电子结构计算的新方法，该方法仅需要给定分子的偶极矩值作为输入，并据此可以唯一确定其中所有原子的电荷，并将其应用于经典分子流体的研究。动力学。对分离出的分子考虑的偶极矩值是一个重现其相应流体介电常数的值。在先前的工作之后，确定Lennard-Jones参数以再现液体密度和液-汽界面处的表面张力。由此获得的力场导致对若干性质的合理描述，例如汽化热，自扩散系数，剪切粘度，等温压缩率和纯物质的体积膨胀系数。