论文标题
微观对电势和寄生虫的缩合阶段的物理特性
Microscopic pair potentials and the physical properties of the condensed phase of parahydrogen
论文作者
论文摘要
比较了第一原理计算机模拟计算的寄生虫固体和液相的平衡物理特性，以对成对的，球体对称的分子间电位的不同选择进行比较。最新的从头算潜力[Patkowski等，J。Chem。 Phys。，2008，129，094304]具有比常用的Silvera-Goldman具有更严厉的排斥核心，它可以使结构量的结果与最新的实验测量更好地吻合，同时可能高估了每个分子的动能能量高达10％。总的来说，理论与现有实验证据之间的比较表明，Patkowski等人的潜力。对于中等压力，可能是模拟寄生虫的凝结相的更好选择。
Equilibrium physical properties of the solid and liquid phases of parahydrogen, computed by first principle computer simulations, are compared for different choices of pairwise, spherically symmetric intermolecular potentials. The most recent ab initio potential [Patkowski et al., J. Chem. Phys., 2008, 129, 094304], which has a stiffer repulsive core than the commonly used Silvera-Goldman, yields results for structural quantities in better agreement with the most recent experimental measurements, while possibly overestimating the kinetic energy per molecule by as much as 10%. Altogether, the comparison between theory and the available experimental evidence suggests that the potential of Patkowski et al. may be a better choice for simulations of condensed phases of parahydrogen at moderate pressure.
